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# Monte Carlo Simulation of Long Chain Polymer Melts: Crossover from Rouse to Reptation Dynamics

## I Introduction

A detailed description of the slow dynamics of entangled polymer chains would be of great interest for better understanding the physical properties of dense polymer melts or solutions. Several attempts to solve this problem have been made. In a seminal paper de Gennes introduced the concept of reptation . The fundamental idea is that the motion of a polymer is not spatially isotropic, but has to occur along the contour of a “tube” which is formed by the surrounding chains. These surrounding chains are treated as a fixed network of impenetrable obstacles. The simultaneous motion of the polymers and possible correlations resulting from that are disregarded. The elaboration of this idea has led to a rich scenario of testable predictions . Critical analysis of these predictions by experiments  and computer simulations  suggest that reptation is an important relaxation mechanism. However, it cannot provide a quantitative explanation of all dynamic features observed. These deviations could result from additional relaxation processes which blur the clear signature of reptation for typical experimental chain lengths $`N`$ and become negligible only in the asymptotic limit of extremely large $`N`$ (see, however,  for a different asymptotic behavior).

These additional relaxation mechanisms could involve fluctuations of the tube’s contour , reorganization of the tube  by release and creation of topological constraints , elastic distortions of the entanglement network  or long-lived density fluctuations . All these extensions assume the existence of a tube. None of them explains its microscopic origin. An attempt to develop a microscopic theory was made by the development of a mode-coupling theory for polymers . This approach leads to similar predictions as reptation theory without invoking a tube hypothesis.

However, some doubt was cast on this concept by simulations of a model by Shaffer which respects excluded volume interactions between the monomers of the chains, but allows Monte Carlo moves that lead to intersections between bonds connecting the monomers. For long chains in this model a simple Rouse–like behavior is found. Only when the conditions that bonds must not intersect is used as an additional constraint in the dynamics, a reptation–like behavior results from the simulation. These results, where static correlations are precisely identical for both models, but one dynamic version exhibits Rouse behavior and the other reptation–like behavior, seem to imply that the topological constraint of the non–crossability of chains is not an automatic consequence of the excluded volume interaction. In this context, we note that many other attempts have been made to account for the slow dynamics of entangled polymer chains by concepts differing from reptation, e.g., collective motion of many entangled chains , but we are not attempting to critically evaluate all these theories here.

In view of these diverse attempts to improve on reptation theory, it is also beneficial to consider a model which exhibits pure reptation behavior in the asymptotic limit of large chains and long times, and for which finite-$`N`$ and finite-time corrections can be calculated. Evans and Edwards proposed such a model in which a single chain moves through a regular array of impenetrable obstacles . The obstacles do not influence the equilibrium configuration of the chain, but only the accessible relaxation moves of its monomers. This model has recently been reanalyzed analytically . Detailed comparisons with computer simulations  reveal an extremely slow crossover to the asymptotic power laws characteristic of reptation. Even in the ideal situation, where the tube diameter is equal to the bond length, the power laws only become clearly pronounced for $`N>100`$. If the lattice of obstacles is diluted, the tube diameter increases and the crossover to reptation is shifted to larger chain lengths .

The latter study resembles more closely the situation encountered in computer simulations of melts where the tube diameter is in general larger than the bond length. Taking into account that simulations typically work with $`N<1000`$, the analysis of the Evans-Edwards model suggests that the results of polymer melt simulations are characteristic of the crossover from non-entangled, Rouse-like dynamics for short chains to (slightly) entangled, reptation-like dynamics for long chains. With the present study we want to further investigate this crossover by a Monte Carlo simulation of the bond-fluctuation model. Our paper is organized as follows: Section II introduces the model and describes some of its static properties. Section III represents the main part of the paper. It deals with dynamics of the model. Here, we compare various mean-square displacements and orientational correlation functions, extract the chain length dependence of relaxation times and of the diffusion coefficient, and estimate the parameters of reptation theory, such as the tube diameter or the entanglement length. The final section IV summarizes our conclusions.

## II Model and Static Properties

The aim of the present work is to extend and to complement previous studies of the crossover from Rouse to reptation dynamics using the bond-fluctuation model . The bond-fluctuation model is a coarse-grained lattice model , in which a polymer is represented by a chain consisting of $`N`$ monomers. Each monomer occupies a unit cell of a simple cubic lattice (unit cell = 8 lattice sites). This increased monomer size allows the bond vectors $`𝒍`$ to vary in both length and direction to a much larger extent than in simpler lattice models where a monomer is associated with a single site . In total, there are 108 bond vectors  giving rise to 87 bond angles and 5 different bond lengths ($`2,\sqrt{5},\sqrt{6},3,\sqrt{10}`$). The average bond length and bond angle depend on the volume fraction, $`\varphi =8NP/L^3`$, of occupied lattice sites ($`P=`$ total number of polymers in the simulation box, $`L=`$ linear dimension of the box). Choosing $`\varphi =0.5`$ the model realizes typical properties of dense melts . For this density the mean bond length and mean cosine of the bond angle are given by $`l=𝒍^2^{1/2}=2.64`$ and $`\alpha =\mathrm{cos}\theta =0.1055`$, respectively .

To analyze the change in dynamic behavior with increasing $`N`$ simulations were performed for different chain lengths ranging from $`N=16`$ to $`N=512`$ (see Table I). This extends previous studies  by a factor of 2 only, but it amounts to an increase in relaxation time by almost an order of magnitude (cf. Table I). Furthermore, the system size could also be chosen much larger. For most chain lengths the linear dimension of the simulation box is more than a factor of 2 greater than the average end-to-end distance $`R_\text{e}`$, i.e., $`L>2R_\text{e}`$ (with the exception of $`N=512`$ where $`L=1281.75R_\text{e}`$ only; see Table I). Since finite-size effects may be expected if $`L2R_\text{e}`$, Fig. 1 compares the mean-square end-to-end distance $`R_\text{e}^2`$ and mean-square radius of gyration $`R_\text{g}^2`$ of the present study with the values of earlier works . Two conclusions can be drawn from this figure. First, finite-size effects did not affect previous (static) results. Within the statistical uncertainties the old data for $`N=200`$ ($`R_\text{e}45`$, $`L=40`$ ) agree with the present analysis. Second, the bond-fluctuation model approaches the asymptotic ideal chain limit, i.e., $`R_\text{e}^2=6R_\text{g}^2=C_{\mathrm{}}l^2(N1)`$, if $`N>100`$. Here, $`C_{\mathrm{}}`$ ($`=lim_N\mathrm{}R_\text{e}^2/[(N1)l^2]`$) is the characteristic ratio which measures the swelling of a chain due to its intrinsic stiffness compared to a pure random walk. Using $`C_{\mathrm{}}1.56`$ (see Fig. 1) and $`l_\text{p}=l(C_{\mathrm{}}+1)/2`$ , the persistence length, $`l_\text{p}`$, of the model is given by $`l_\text{p}3.38`$.

The shape of a polymer is not spherical. A good indicator of its geometrical form is the gyration tensor Q whose elements are given by

$$Q_{\alpha \beta }=\frac{1}{N}\underset{n=1}{\overset{N}{}}(R_{\alpha ,n}R_{\mathrm{cm},\alpha })(R_{\beta ,n}R_{\mathrm{cm},\beta })(\alpha ,\beta =1,\mathrm{},3).$$
(1)
Here, $`R_{\alpha ,n}`$ and $`R_{\mathrm{cm},\alpha }`$ denote the $`\alpha `$th-component of the position vectors to monomer $`n`$ and to the chain’s center of mass, i.e., $`𝑹_n=(R_{1,n},R_{2,n},R_{3,n})`$ and $`𝑹_{\mathrm{cm}}=(R_{\mathrm{cm},1},R_{\mathrm{cm},2},R_{\mathrm{cm},3})`$. The trace of this tensor provides another way to calculate the radius of gyration

$$\mathrm{Tr}\text{Q}=\lambda _1+\lambda _2+\lambda _3=R_\mathrm{g}^2,$$
(2)
where $`\lambda _\alpha `$ are the eigenvalues of Q. If the shape of a polymer was spherical, one would have $`\lambda _1=\lambda _2=\lambda _3`$. Contrary to that, Fig. 2 shows that the biggest eigenvalue, $`\lambda _1`$, is much larger than the other two eigenvalues. This implies that the shape of a chain is distorted with respect to a sphere: It is stretched in direction of the long principal axis and shrunk in directions of the axes corresponding to $`\lambda _2`$ and $`\lambda _3`$. Therefore, a chain rather resembles a “flattened American football”Recent studies  of the shape of Gaussian chains indicate that the visualization of a random-walk polymer as a flattened American football is not completely correct. The density distribution of monomers in the coordinate system of the principal axes exhibits a slight minimum at the origin (i.e., at the center of mass) for the largest axis, whereas it has a maximum for the other two axes. Therefore, the shape is rather dumbbell-like.. This characteristic property can be exploited to construct an efficient coarse-grained model for dense polymer melts .

In the course of the simulation, a monomer and a lattice direction (out of 6) are selected at random, and a jump by one lattice constant is attempted in that direction. The jump is accepted if the resulting bond vectors belong to the allowed set of bonds and if the targeted lattice sites are empty. Otherwise, the move is rejected. This random displacement simulates the impact of a stochastic force which is exerted on a monomer by its local environment.

In the single chain limit, this local jump model is expected to give rise to Rouse dynamics if hydrodynamic interactions are absent . Since hydrodynamic forces are mediated by solvent molecules, an isolated chain of the bond-fluctuation model provides an example for this conjecture . However, if the volume fraction $`\varphi `$ increases, deviations from Rouse dynamics are observed due to the mutual interaction of the chains and due to the onset of entanglements . Nevertheless, the Rouse model is generally believed to provide a reliable description of short (non-entangled) chains in a melt. Therefore, we determined its basic variables, the Rouse modes

$$𝑿_p(t)=\frac{1}{N}\underset{n=1}{\overset{N}{}}𝑹_n(t)\mathrm{cos}\frac{(n1/2)p\pi }{N}(p=0,1,\mathrm{},N1),$$
(3)
where $`𝑹_n(t)`$ is the position of the $`n`$th monomer at time $`t`$. At $`t=0`$ the (static) correlation of the modes reflects the structural properties of the polymers. For ideal random walk chains it is given by

$$𝑿_p(0)𝑿_q(0)=\delta _{pq}\frac{b^2}{8N}\left[\frac{1}{\mathrm{sin}(p\pi /2N)}\right]^2\stackrel{p/N1}{}\delta _{pq}\frac{1}{2\pi ^2}\frac{Nb^2}{p^2}(\text{for }p>0).$$
(4)
In this equation $`b`$ denotes the effective bond length defined by $`b^2=C_{\mathrm{}}l^2`$ . However, we use $`b^2=R_\text{e}^2/(N1)`$. This ratio is (slightly) chain-length dependent. It varies from about 8.7 for $`N=16`$ to about 10.6 for $`N=512`$, i.e., by about $`18\%`$, in our simulation.

Using this identification Eq. (4) suggests that a plot of $`8N(N1)𝑿_p(0)^2/R_\text{e}^2`$ versus $`p/N`$ should yield a master curve. Figure 3 shows a test of this prediction. In fact, the data for all chain lengths collapse onto a common curve which is nicely described by $`[\mathrm{sin}(p\pi /2N)]^2`$ if $`p/N0.05`$. However, if $`p/N`$ increases, deviations between the simulation results and the Rouse prediction gradually develop. The Rouse theory overestimates the correlation, especially for $`p/N0.3`$. These large modes probe local distances along the backbone of a chain. For instance, $`p/N0.3`$ corresponds to subunits of a trimer and smaller than that. On these local scales, the intrinsic stiffness of a polymer should be taken into account.

The simplest way to achieve this consists in replacing the random walk by a freely rotating chain . This is a chain model, in which the mean bond length and bond angle are fixed and each bond is allowed to rotate freely around the direction of the preceding bond. Starting from

$`𝑿_p^2(0)={\displaystyle \frac{1}{N^2}}{\displaystyle \underset{n,m=1}{\overset{N}{}}}𝑹_n(0)𝑹_m(0)\mathrm{cos}{\displaystyle \frac{p\pi (n1/2)}{N}}\mathrm{cos}{\displaystyle \frac{p\pi (m1/2)}{N}},`$this implies to write (remember $`\alpha =\mathrm{cos}\theta =0.1055`$)

$`𝑹_n𝑹_m={\displaystyle \underset{i=1}{\overset{n1}{}}}{\displaystyle \underset{j=1}{\overset{m1}{}}}𝒍_i𝒍_j=l^2{\displaystyle \underset{i=1}{\overset{n1}{}}}{\displaystyle \underset{j=1}{\overset{m1}{}}}(\alpha )^{|ij|}`$instead of $`𝒍_i𝒍_j=l^2\delta _{ij}`$ for a random walk. Using furthermore

$`{\displaystyle \underset{n,m=2}{\overset{N}{}}}\mathrm{cos}{\displaystyle \frac{p\pi (n1/2)}{N}}\mathrm{cos}{\displaystyle \frac{p\pi (m1/2)}{N}}{\displaystyle \underset{i=1}{\overset{n1}{}}}{\displaystyle \underset{j=1}{\overset{m1}{}}}(\alpha )^{|ij|}`$
$`=`$ $`{\displaystyle \underset{n=2}{\overset{N}{}}}{\displaystyle \underset{i=2}{\overset{n}{}}}{\displaystyle \underset{m=i}{\overset{N}{}}}\mathrm{cos}{\displaystyle \frac{p\pi (n1/2)}{N}}\mathrm{cos}{\displaystyle \frac{p\pi (m1/2)}{N}}\left[{\displaystyle \frac{(\alpha )^{mi+1}1}{(\alpha )1}}+{\displaystyle \frac{(\alpha )^{ni+1}1}{(\alpha )1}}1\right],`$
one obtains

$`{\displaystyle \frac{8N(N1)}{R_\text{e}^2}}𝑿_p^2(0)`$ $``$ $`\left[{\displaystyle \frac{1}{\mathrm{sin}(p\pi /2N)}}\right]^2{\displaystyle \frac{4(\alpha )}{12(\alpha )\mathrm{cos}(p\pi /N)+(\alpha )^2}}\times `$ (6)
$`\left[1+{\displaystyle \frac{1}{N}}{\displaystyle \frac{2\alpha (1+\alpha )}{1\alpha }}{\displaystyle \frac{1}{1+2\alpha \mathrm{cos}(p\pi /N)+\alpha ^2}}{\displaystyle \frac{\mathrm{sin}(p\pi /N)}{\mathrm{tan}(p\pi /2N)}}\right],`$
where the $``$–sign indicates that $`|\alpha |=0.10551`$ was used to write the $`1/N`$-correction in the second line of Eq. (6) in the present form. Although this correction violates the $`p/N`$-scaling, its numerical value is always smaller than 0.03 (= “worst case” for $`p=1`$ and $`N=16`$) and thus negligible. Therefore, we compare the first line of Eq. (6) to the simulation data. Figure 3 shows that the approximate consideration of stiffness by Eq. (6) reasonably accounts for the suppression of correlations below the Rouse prediction (4). Similar approaches are pursued in  and tested against experiments and simulations .

Figure 4 tests another prediction of Eq. (4), the orthogonality of the Rouse modes, i.e., $`𝑿_p(0)𝑿_q(0)\delta _{pq}`$, for two chain lengths $`N=16`$ and $`N=128`$. Whereas the auto-correlation of the first mode is 1 to 2 orders of magnitude larger than cross-correlations with $`p>1`$ for both chain lengths, this difference in magnitude is only preserved for the short chain when increasing $`p`$ towards $`p=N1`$ (see Fig. 4b). On the other hand, cross-correlations of the same amplitude as the self-correlation develop between $`p=127`$ and the smallest modes for $`N=128`$. If one interpretes a difference of 1 to 2 orders of magnitude between self- and cross-correlations as a numerical realization of $`𝑿_p(0)𝑿_q(0)\delta _{pq}`$, the full spectrum of Rouse modes is only delta-correlated for $`N=16`$, while small and large modes interfere for large chain lengths.

## III Dynamic properties of the melt

This section discusses the simulation results for dynamic properties of the polymer melt. It is split into three subsections. The first deals with an analysis of various mean-square displacements. The presentation of the data is very much influenced by a recent thorough theoretical and numerical study of the Evans-Edwards model . The second subsection presents the relaxation behavior of the correlation function of the bond-vector, of the end-to-end distance and of the Rouse modes, whereas the last subsection discusses the chain-length dependence of the corresponding relaxation times and of the diffusion coefficient.

### A Mean-Square Displacements

Important quantities to study the crossover from Rouse to reptation dynamics are the following mean-square displacements:

$$\begin{array}{ccc}g_1(t)\hfill & =& \left[𝑹_{N/2}(t)𝑹_{N/2}(0)\right]^2,\hfill \\ g_2(t)\hfill & =& \left[𝑹_{N/2}(t)𝑹_{N/2}(0)𝑹_{\mathrm{cm}}(t)+𝑹_{\mathrm{cm}}(0)\right]^2,\hfill \\ g_3(t)\hfill & =& \left[𝑹_{\mathrm{cm}}(t)𝑹_{\mathrm{cm}}(0)\right]^2,\hfill \\ g_4(t)\hfill & =& \frac{1}{2}\left(\left[𝑹_1(t)𝑹_1(0)\right]^2+\left[𝑹_N(t)𝑹_N(0)\right]^2\right).\hfill \end{array}$$
(7)
Here, $`g_1`$ is the mean-square displacement of the inner monomer of a chain (situated at position $`𝑹_{N/2}(t)`$ at time $`t`$), $`g_2`$ is the same displacement measured relative to the motion of the chain’s center of mass ($`𝑹_{\text{cm}}(t)`$ is position of the center of mass at time $`t`$), $`g_3(t)`$ is the mean-square displacement of the center of mass, and $`g_4`$ is that of the end monomers. Within the framework of reptation theory one expects

$$g_1(t)\{\begin{array}{ccc}t^{1/2}\hfill & \text{ if}\hfill & t\tau _\text{e},\hfill \\ t^{1/4}\hfill & \text{ if}\hfill & \tau _\text{e}t\tau _\text{R},\hfill \\ (t/N)^{1/2}\hfill & \text{ if}\hfill & \tau _\text{R}t\tau _\text{d},\hfill \\ t/N^2\hfill & \text{ if}\hfill & \tau _\text{d}t,\hfill \end{array}g_3(t)\{\begin{array}{ccc}t/N\hfill & \text{ if}\hfill & t\tau _\text{e},\hfill \\ (t/N^2)^{1/2}\hfill & \text{ if}\hfill & \tau _\text{e}t\tau _\text{R},\hfill \\ t/N^2\hfill & \text{ if}\hfill & \tau _\text{R}t.\hfill \end{array}$$
(8)
At early times, a chain does not feel the entanglement constraints imposed by its neighbors. Assuming the Rouse model to provide a realistic description for non-entangled chains, one expects $`g_1t^{1/2}`$ and $`g_3t`$ in this case. If $`t`$ equals the entanglement time $`\tau _\text{e}`$, the constraints begin to dominate the polymer dynamics. For larger times, a chain moves as if it were confined in a tube created by its neighbors: It can only slide along the tube axis (the so-called “primitive path”), whereas motion perpendicular to it is suppressed. Since the tube can be thought of as an envelope around the chain’s random-walk-like configuration, the chain performs Rouse dynamics along a random walk. This leads to $`g_1t^{1/4}`$ and $`g_3t^{1/2}`$. If $`t`$ reaches the Rouse time $`\tau _\text{R}`$, the chain configuration is relaxed inside the tube. For larger times, the center of mass diffuses freely and the inner monomer begins to diffuse out of the tube. The monomer leaves the tube completely if $`t`$ equals the disentanglement time $`\tau _\text{d}`$.

The power laws of Eq. (8) represent the asymptotic behavior. They can be observed clearly only for very large $`N`$, where the time scales $`\tau _\text{e}`$, $`\tau _\text{R}`$ and $`\tau _\text{d}`$ are well separated. For smaller $`N`$ significant corrections must be expected. This has recently been demonstrated by a detailed theoretical analysis  of the Evans-Edwards model  and by comparing the analytical results with the outcome of simulations . The Evans-Edwards model is a lattice model, in which a single chain moves on a simple cubic lattice through impenetrable obstacles placed in the centers of each unit cell of the lattice (a monomer occupies one lattice site). These obstacles impose a strong geometric confinement on the motion of the chain: The tube diameter $`d_\text{T}`$ is of the order of the lattice constant. Even under these very favorable conditions long chains and long times are required to display the asymptotic power laws clearly . If one wants to analyze the motion of the inner monomer in a different model, the experience with the studies of  suggests to use the following three quantities: the mean-square displacement $`g_2`$ which behaves as

$$g_2(t)\{\begin{array}{ccc}g_1(t)\hfill & \text{if}\hfill & t\tau _\text{d},\hfill \\ & & \\ R_\text{g}^2\hfill & \text{if}\hfill & \tau _\text{d}t,\hfill \end{array}$$
(9)
so that a transition from $`g_2t^{1/4}`$ to $`g_2t^{1/2}`$ cannot be interpreted as a crossover to free diffusion due to the saturation of $`g_2`$ at late times, the “cubic invariant”

$$g_6(t)=\sqrt{\underset{\alpha =1}{\overset{3}{}}\left[R_{\alpha ,N/2}(t)R_{\alpha ,N/2}(0)\right]^4}g_1(t),$$
(10)
which is predicted to be much less plagued than $`g_1`$ by preasymptotic corrections (for the Evans-Edwards model), and the ratio $`g_4(t)/g_1(t)`$. This ratio should start around 1 at early times, develop a maximum at intermediate times and approach 1 if $`t\mathrm{}`$ (= free diffusive limit for both $`g_4`$ and $`g_1`$). For Rouse dynamics the maximum occurs at $`t\tau _\text{R}`$ and has the value $`g_4/g_1=2`$. If the chain reptates, the analysis of the Evans-Edwards model suggests that the position of the maximum is still given by $`t\tau _\text{R}`$, but its amplitude should be much larger than 2 ($`g_4/g_14\sqrt{2}`$ for $`N\mathrm{}`$) .

Figures 5 and 6 depict the time dependence of $`g_6`$ and $`g_2`$, respectively. The ordinates are divided by $`t^{1/4}`$ to highlight the expected asymptote for the onset of reptation. The figures show that the initial increase of $`g_6`$ and $`g_2`$, which is roughly compatible with a $`t^{1/2}`$-behavior for $`200t5000`$, considerably slows down when $`t>10^5`$. However, an indication of the $`t^{1/4}`$-power law is only visible for $`N=512`$. Even for this chain length there is no clear sign of a subsequent $`t^{1/2}`$-increase, but only a fairly protracted transition to the large-time limits $`g_6t`$ and $`g_2R_\text{g}^2`$. All other chain lengths already cross over to these limits for $`t>10^5`$ (this is especially well visible for $`g_2`$). Therefore, much larger (or stiffer ) chains and still better statistics are needed to clearly separate the different power laws and to eventually distinguish between reptation theory and alternative approaches, such as polymer mode-coupling theory .

Nonetheless, estimates of the tube diameter $`d_\text{T}`$ and the entanglement time $`\tau _\text{e}`$ can be obtained from the figures by posing

$$g_6(\tau _\text{e})g_2(\tau _\text{e})g_1(\tau _\text{e})=\frac{d_\text{T}^2}{3},$$
(11)
where $`\tau _\text{e}`$ is defined by the intersection point of the $`t^{1/2}`$\- and $`t^{1/4}`$-power laws. The factor $`1/3`$ in Eq. (11) was proposed in  and justified by the following argument: The tube diameter can be interpreted as the end-to-end distance of a chain segment with $`N_\text{e}`$ monomers. This is the largest segment which does not feel the entanglement constraint yet. It relaxes as a Rouse chain. So, $`\tau _\text{e}=\tau _\text{R}(N_\text{e})`$ which gives $`g_1(\tau _\text{e})d_\text{T}^2/3`$ . Qualitatively, the factor $`1/3`$ also appears reasonable. If we assume that the end-to-end vector $`𝒅_\text{T}^2`$ is predominantly oriented along the tube axis, the average extension of the tube perpendicular to its axis should be proportional to the radius of gyration $`d_\text{T}^2/6`$ and thus smaller than $`d_\text{T}^2`$ .

If one accepts these arguments, Eq. (11) yields $`d_\text{T}17.9,19.3`$ and $`\tau _\text{e}84053,100175`$ for $`g_2`$ and $`g_6`$, respectively, so that on average $`d_\text{T}18.6`$ and $`\tau _\text{e}92114`$. Using the result for $`d_\text{T}`$ we can furthermore estimate the entanglement length $`N_\text{e}`$ by requiring $`d_\text{T}^2=R_\text{e}^2(N_\text{e})`$. To this end, we fitted the simulation data for $`R_\text{e}^2`$ in the range $`16N64`$ by a power law, which gives $`R_\text{e}^2(N)=6.872N^{1.08}`$ so that $`N_\text{e}38`$. This value is about $`26\%`$ larger than the original estimate , but coincides very well with the result of a recent study .

Figure 7 shows the simulation results for the ratio of the mean-square displacement of the end monomer and the inner monomer, $`g_4(t)/g_1(t)`$. The ratio starts around 1.5 at early times, exhibits a maximum at intermediate times and tends to 1 for large $`t`$. For $`N64`$ the maximum occurs close to $`g_4/g_1=2`$, i.e., to the value expected from the Rouse model, whereas it is larger for $`N=128`$ ($`g_4/g_13`$). An increase of the maximum beyond the Rouse limit with growing chain length is predicted theoretically for the Evans-Edwards model and proposed as a sensible indicator of reptation dynamics . For a reptating chain the disparity between $`g_4`$ and $`g_1`$ has to increase because the motion of the inner monomer is strongly confined by the tube at intermediate times, whereas end monomers always take part in tube renewal. Our data for $`N=128`$ are indicative of such an enhancement beyond the Rouse limit and are qualitatively similar to simulation results of the Evans-Edwards model with a randomly dilute obstacle lattice (see Fig. 5 of ). Unfortunately, we have to restrict the discussion to $`N128`$ because the calculation of the ratio makes the statistical inaccuracies become so pronounced that a quantitative analysis for $`N=512`$ was not possible.

In addition to the displacement of inner and end monomers the motion of the center of mass is also interesting. Figure 8 plots $`g_3(t)/t^{3/4}`$ versus time for all chain lengths studied. This representation of the ordinate was motivated by Eq. (8). If a chain reptates, $`g_3(t)/t^{3/4}`$ should exhibit a minimum close to $`t=\tau _\text{R}`$, which is preceded by a $`t^{1/4}`$-descent and followed by a $`t^{1/4}`$-ascent. In analogy to $`g_2`$ and $`g_6`$, a signature of this behavior emerges for $`N=512`$ only, whereas the transition to free diffusion intervenes for smaller chain lengths.

The data reveal that $`g_3`$ is subdiffusive at early times. Particularly for $`N=512`$, where $`\tau _\text{e}`$ and the crossover-time to free diffusion are well separated, this behavior is very pronounced. The mean-square displacement increases as $`g_3t^x`$ with an effective exponent $`x0.84`$. Subdiffusive motion of the center of mass at early times is not unusual. It is generally found in computer simulations of linear polymers (see  for reviews and  for a chemically realistic model of polyethylene) and of rings , and it has also been observed lately in experiments (on short chains) . The subdiffusive behavior should be considered as a condensed-phase effect. In a dense melt, a polymer is intermingled with many other chains. Their presence impedes the motion of the center of mass of the tagged chain, leading to subdiffusive behavior. Evidence for this interpretation is provided, for instance, by simulations at different densities. If the density decreases towards the single-chain limit, the bond-fluctuation model yields $`g_3t`$ for all times (i.e., typical Rouse behavior) . Another evidence stems from recent molecular dynamics simulations of the Kremer-Grest model . In this study, the velocity-autocorrelation function of the center of mass was determined. The correlation function becomes negative at intermediate times and approaches 0 from below. This means that the surrounding polymers exert a force on the tagged chain, which reverses its velocity and tries to push it back to its original position.

Since the subdiffusive motion of $`g_3`$ is already present for short non-entangled chains, it should replace the expectation from the Rouse model $`g_3t`$ for $`t<\tau _\text{e}`$ \[see Eq. (8)\]. Therefore, one can try to determine $`\tau _\text{e}`$ from the intersection of $`g_3t^{0.84}`$ and $`g_3t^{1/2}`$. This yields $`\tau _\text{e}268718`$, which is about a factor of $`2.5`$ larger than the results derived from $`g_6`$ or $`g_2`$. Nevertheless, if one accepts this value, another estimate of $`d_\text{T}`$ can be obtained by posing

$$g_3(\tau _\text{e})=\frac{b^2d_\text{T}^2}{3R_\text{e}^2}\left(\frac{k_\text{B}T}{\zeta b^2}\tau _\text{e}\right)^{1/2},$$
(12)
where the factor $`1/3`$ stems from Eq. (11) and the requirement $`g_1(\tau _\text{d})=g_3(\tau _\text{d})`$. In Eq. (12), $`\zeta `$ denotes the monomeric friction coefficient and $`\tau _\text{e}`$ is (assumed to be) given by

$$\tau _\text{e}=\left(\frac{d_\text{T}}{b}\right)^4\frac{\zeta b^2}{k_\text{B}T},$$
(13)
so that

$$d_\text{T}=\left[3g_3(\tau _\text{e})R_\text{e}^2\right]^{1/4}.$$
(14)
Using $`g_3(\tau _\text{e})10.37`$ and $`R_\text{e}^2=5348`$, Eq. (14) leads to $`d_\text{T}20.3`$. This value is compatible with previous estimates from $`g_6`$ and $`g_2`$. However, due the small exponent $`1/4`$ in Eq. (14) the result for the tube diameter is not very sensible to variations of $`\tau _\text{e}`$. For instance, when using the average $`\tau _\text{e}`$ from $`g_6`$ and $`g_2`$, i.e., $`\tau _\text{e}92114`$, so that $`g_3(\tau _\text{e})4.27`$, one obtains $`d_\text{T}16.2`$ which is also in reasonable agreement with the results derived from the monomer displacements.

On the other hand, the power law $`g_3t^{1/2}`$ provides a further possibility to determine $`d_\text{T}`$ by the intersection with the diffusive behavior $`g_3t`$. The intersection point should define the Rouse time $`\tau _\text{R}`$ ($`4.34\times 10^6`$), and one expects the value $`g_3(\tau _\text{R})`$ to be close to $`d_\text{T}^2`$. If we determine the prefactor by the same argument which led to Eq. (12), we obtain $`g_3(\tau _\text{R})=d_\text{T}^2/3`$. Using $`g_3(\tau _\text{R})54.8`$, we find $`d_\text{T}13`$. This value seems too small in comparison with the previous results which indicates that the Rouse time is presumably larger than determined. Therefore, $`\tau _\text{R}=4.34\times 10^6`$ rather corresponds to a lower bound than to a reliable estimate.

### B Correlation Functions

If a chain starts to reptate, the motion of the monomers perpendicular to the primitive path is restricted to displacements smaller than the tube diameter. This implies that the decay of orientational correlation functions of chain segments should significantly slow down if the size of the segment becomes comparable to $`d_\text{T}`$. Therefore, correlation functions which probe reorientations on different length scales along the backbone of a chain are interesting quantities.

The smallest segment along the backbone of a chain is the bond vector. The correlation function of the bond vector can be defined by

$$\varphi _\text{b}(t)=\frac{1}{(N1)l^2}\underset{n=1}{\overset{N1}{}}𝒍_n(t)𝒍_n(0),$$
(15)
where $`l^2=𝒍^2(0)`$ is the mean-square bond length. This quantity is also interesting because it should be closely related to the shear modulus . Figure 9 illustrates the time- and chain-length dependences of $`\varphi _\text{b}(t)`$. The data are presented in a scaling plot where the time axis is given in units of the relaxation time, $`\tau _\text{b}`$, of the bond vector defined by $`\varphi _\text{b}(\tau _\text{b})=1/\text{e}`$. This time scale depends weakly on chain length (see Table I). If $`\tau _\text{b}`$ was the only relevant time scale, all $`\varphi _\text{b}(t)`$’s, measured for different $`N`$, should collapse onto a master curve. Figure 9 shows that such a collapse is realized for about $`75\%`$ of the relaxation, whereas the final decay to zero depends on chain length. Larger chains relax more slowly than shorter ones.

Such a behavior is already expected from the (discrete ) Rouse model which expresses $`\varphi _\text{b}(t)`$ as

$$\varphi _\text{b}(t)=\frac{1}{N1}\underset{p=1}{\overset{N1}{}}\varphi _p(t)=\frac{1}{N1}\underset{p=1}{\overset{N1}{}}\mathrm{exp}\left(\frac{tp^2}{\tau _\text{R}}\right),$$
(16)
where $`\tau _\text{R}`$ is the Rouse time and $`\varphi _p(t)`$ the correlation function of the $`p`$th Rouse mode

$$\varphi _p(t)=\frac{𝑿_p(t)𝑿_p(0)}{𝑿_p^2(0)}=\mathrm{exp}\left(\frac{tp^2}{\tau _\text{R}}\right).$$
(17)
If $`t\tau _\text{R}`$, the relaxation behavior of the sum in Eq. (16) is dominated by large $`p`$’s, which yields $`\varphi _\text{b}(t)1/t^{1/2}`$ independent of $`N`$ (in the continuum limit). On the other hand, if $`t\tau _\text{R}`$, $`\varphi _\text{b}(t)`$ relaxes the more slowly, the longer the chain length. These predictions seem to be in accord with the simulation results. However, there are differences at short times for all chain lengths and at long times for large $`N`$.

At short times, the Rouse formula (16) underestimates the relaxation strength of $`\varphi _\text{b}(t)`$. This discrepancy is caused by Eq. (17) which assumes an exponential decay for all Rouse modes. However, especially the simulation results for large Rouse modes do not decay in a simple exponential fashion (see discussion of Fig. 12). These large modes determine the behavior of $`\varphi _\text{b}(t)`$ at short times, whereas the late-time relaxation is dominated by the smallest Rouse mode which is almost exponential for $`N128`$. Nevertheless, Eqs. (16) and (17) only provide a reasonable description for the $`N`$-dependent tail of $`\varphi _\text{b}(t)`$ if $`N=16`$. For larger $`N`$ the simulation data relax more slowly and finally develop a power-law decay if $`N128`$. The power law starts around $`t\tau _\text{e}`$ and extends over about 3 decades up to the end of our simulation. With the present simulation results we cannot decide whether the power law is an indication of a possible two-step relaxation which would become clearly visible for longer chains, as suggested by polymer mode-coupling theory .

Qualitatively, the slow power-law decay of $`\varphi _\text{b}(t)`$ implies that some bonds lose the memory of their original orientation only very gradually. Persistence of bond orientation is also an important notion in the development of the continuum theory of reptation . There, a key quantity is the probability $`\psi (s,t)`$ that a segment $`s`$ of the primitive chain is still in the tube at time $`t`$. This probability is related to the projection of the (unit) tangent vectors, $`𝒖(s^{},t)`$, of all segments $`s^{}`$ onto one primitive path segment $`s`$, i.e., onto $`𝒖(s,0)`$ (see Eq. (6.45) of Ref. ). In analogy to $`\psi (s,t)`$, we define

$$\varphi _n(t)=\frac{_{n^{}=1}^N𝒍_n^{}(t)𝒍_n(0)}{_{n^{}=1}^N𝒍_n^{}(0)𝒍_n(0)},$$
(18)
which represents the probability that the original orientation of the bond vector $`𝒍_n(0)`$ is still present at time $`t`$. This quantity can be calculated by the (discrete ) Rouse model. The result is

$`\varphi _n(t)`$ $`=`$ $`{\displaystyle \frac{_{p=1(\text{odd})}^{N1}\left[\mathrm{sin}(np\pi /N)/\mathrm{tan}(p\pi /2N)\right]\mathrm{exp}\left(p^2t/\tau _\text{R}\right)}{_{p=1(\text{odd})}^{N1}\mathrm{sin}(np\pi /N)/\mathrm{tan}(p\pi /2N)}}`$ (19)
$`\stackrel{p/N1}{=}`$ $`{\displaystyle \frac{4}{\pi }}{\displaystyle \underset{\genfrac{}{}{0pt}{}{p=1}{(p\text{odd})}}{\overset{\mathrm{}}{}}}{\displaystyle \frac{1}{p}}\mathrm{sin}(np\pi /N)\mathrm{exp}\left(p^2t/\tau _\text{R}\right).`$ (20)
The continuum limit (20) is identical to the reptation formula for $`\psi (s,t)`$ if $`\tau _\text{R}`$ is replaced by the disentanglement time $`\tau _\text{d}`$. Numerically, the discrete and continuum results for $`\varphi _n(t)`$ are almost indistinguishable. Therefore, we compare Eq. (19) with simulation data for $`N=16`$ and $`N=128`$ in Fig. 10.

If $`N=16`$, Eq. (19) provides a fairly accurate description of the simulated $`\varphi _n(t)`$. Both theory and simulation yield bell-shaped curves whose amplitudes become smaller as time increases. This behavior can be rationalized as follows: Since chain ends are more mobile than inner monomers, bond vectors close to the ends decorrelate more quickly than those in the inner part of the chain. The decorrelation thus propagates from the chain ends towards the middle monomer. The bond vector orientation of the inner monomer is rather long-lived. Even at $`t=\tau _{\text{ee}}`$, where the end-to-end vector correlation has decayed to about $`30\%`$ of its original value (see Eq. (22) and Fig. 11), $`\varphi _n(t)`$ is still about 0.5 for $`n=8`$. This slow relaxation is already present for short, Rouse-like chains and should not be considered as a characteristic feature of reptation-like dynamics, since the Rouse and reptation formulas agree with one another \[Eq. (20)\].

However, the simulation results for $`\varphi _n(t)`$ exhibit differences between short and long chains. As Fig. 10 shows, the relaxation of inner monomers becomes strongly retarded compared to the theoretical (reptation) prediction if $`N=128`$. More than $`50\%`$ of the initial orientation of the inner third of the chain is preserved even at $`\tau _{\text{ee}}`$. These long-lived correlations, which are not present for small $`N`$, should be responsible for the power-law behavior of $`\varphi _\text{b}(t)`$ (see Fig. 9) because they begin to develop in the same time window as the power law, i.e, for times larger than the entanglement time ($`\tau _\text{e}/\tau _{\text{ee}}0.04`$ for $`N=128`$), and last until $`t>\tau _{\text{ee}}`$ (the time $`t/\tau _\text{b}=10^4`$ in Fig. 9 corresponds to about $`t/\tau _{\text{ee}}2`$ in Fig. 10b).

Furthermore, they should also become visible in the motion of the monomers, particularly when comparing the mean-square displacement of the end monomer, $`g_4(t)`$, with that of the inner monomer $`g_1(t)`$. Figure 10 suggests that the ratio $`g_4(t)/g_1(t)`$ for $`t\tau _{\text{ee}}`$ is much larger for $`N=128`$ than for $`N=16`$. Our simulation data for $`g_4/g_1`$ support this expectation (see Fig. 7).

If the chain length increases, one may expect the slowly relaxing zone around the middle monomer to grow and to influence the dynamic behavior of the chain more and more. For instance, one might speculate that the end-to-end vector relaxes in two steps: There is a first step initiated by the chain ends. Their fast motion decorrelates adjacent bond vectors very efficiently. However, this decorrelation does not propagate homogeneously along the polymer backbone towards the inner monomer as it is the case for short chains, but slows down in the inner part of the chain. The relaxation of this part is responsible for the second step.

Some evidence for this conjecture is given in Fig. 11 which shows the time-dependence of the end-to-end vector correlation function, $`\varphi _\text{e}(t)`$, for all chain lengths studied and compares the simulation data with the Rouse (or reptation) prediction

$$\varphi _\text{e}(t)=\frac{𝑹_\text{e}(t)𝑹_\text{e}(0)}{𝑹_\text{e}(0)^2}=\underset{\genfrac{}{}{0pt}{}{p=1}{(p\text{odd})}}{\overset{\mathrm{}}{}}\frac{8}{p^2\pi ^2}\mathrm{exp}(p^2t/\tau _{\text{ee}}),$$
(21)
where the relaxation time $`\tau _{\text{ee}}`$ is defined by

$$\varphi _\mathrm{e}(\tau _{\mathrm{ee}})=\underset{\genfrac{}{}{0pt}{}{p=1}{(p\text{odd})}}{\overset{\mathrm{}}{}}\frac{8}{p^2\pi ^2}\mathrm{exp}(p^2)=0.298221.$$
(22)
Note that Eq. (21) is the same for both Rouse and reptation theory, the only difference being that $`\tau _{\text{ee}}`$ is the Rouse time, $`\tau _\text{R}`$, in the first case and the disentanglement time, $`\tau _\text{d}`$, in the latter case, i.e.,

$$\tau _{\text{ee}}=\{\begin{array}{ccc}\tau _\text{R}=\frac{1}{3\pi ^2}\frac{\zeta b^2}{k_\mathrm{B}T}N^2\hfill & \text{if}\hfill & NN_\text{e},\hfill \\ & & \\ \tau _\text{d}=\frac{1}{\pi ^2}\frac{\zeta b^2}{k_\mathrm{B}T}\frac{b^2}{d_\text{T}^2}N^3\hfill & \text{if}\hfill & NN_\text{e}.\hfill \end{array}$$
(23)
where prefactors $`1/3\pi ^2`$ and $`1/\pi ^2`$ are taken from  (they have been set equal to 1 in the discussion of the mean-square displacements in Sect. III A).

Equation (21) suggests that simulation data for $`\varphi _\text{e}(t)`$ depend on $`N`$ only via $`\tau _{\text{ee}}`$. By using a rescaled time axis, $`t/\tau _{\text{ee}}`$, it should be possible to superimpose all data onto a master curve which is given by Eq. (21). Figure 11 confirms this expectation if $`N128`$. For $`N=512`$, however, the relaxation is more complicated. It seems to occur in two steps. The first step starts at about $`t\tau _\text{e}`$, and the second takes place in the time window where $`g_3`$ crosses over to free diffusion, i.e., on the scale of the Rouse time $`\tau _\text{R}`$ (see Fig. 8). This behavior is similar to that expected from polymer mode-coupling theory . The theory predicts two power laws: $`1\varphi _\text{e}(t)t^{9/32}`$ for $`\tau _\text{e}t\tau _\text{R}`$ and $`1\varphi _\text{e}(t)t^{3/8}`$ for $`\tau _\text{R}t\tau _{\text{RR}}`$ ($`\tau _{\text{RR}}=`$ renormalized Rouse time $`<\tau _\text{d}`$). Our data are compatible with a $`t^{9/32}`$-behavior for about one decade ($`0.002t/\tau _{\text{ee}}0.1`$) and eventually with $`t^{3/8}`$ close to $`\tau _{\text{ee}}`$. Of course, this can only be considered as an indication that these predictions might be relevant for our model. Clarification of this point requires a much better separation of the relevant time scales and thus simulations of longer chains. On the other hand, it is not obvious that Eqs. (21) and (22) are accurate for chain lengths in the crossover regime from Rouse to reptation behavior, although they describe both limiting cases of the simple Rouse and the “pure” (i.e., asymptotic) reptation theory. Certainly, a quantitatively reliable theoretical prediction for $`\varphi _\text{e}(t)`$ as well as for $`\tau _{\text{ee}}`$ in the regime where $`N`$ and $`N_\text{e}`$ are comparable would be very desirable.

The observed two-step-like relaxation behavior is not limited to $`\varphi _\text{e}(t)`$. It can also be observed for the correlation function of the Rouse modes $`\varphi _p(t)`$. Figure 12 shows scaling plots of $`\varphi _p(t)`$ for $`N=16`$ and $`N=512`$. As suggested by Eq. (17), the scaling time, $`\tau _p`$, is defined by $`\varphi _p(\tau _p)=1/\text{e}`$. The figure illustrates that the first Rouse mode is almost exponential for $`N=16`$, whereas the relaxation of higher modes becomes progressively non-exponential with increasing $`p`$ (smaller distance along the chain backbone). However, the curves cannot be described (completely) by a stretched exponential. This would imply that the fast decay of, say, $`p=15`$ for $`\varphi _\text{e}(t)>1/\text{e}`$ entails a correspondingly slower relaxation if $`\varphi _\text{e}(t)<1/\text{e}`$. Since the data splay out with increasing $`p`$ at short times, they should also splay out at late times, but in reverse order. There is no indication of that behavior in Fig. 12a. The interplay of chain stiffness and local excluded volume forces gives rise to a more complicated than stretched-exponential time dependence. The same behavior is also observed for a bead-spring model of short chains , and, to some extent, for $`N=512`$ in Fig. 12b. For large chains, however, there is another factor which may contribute: cross-correlations between Rouse modes. Figure 3 revealed that these can be as pronounced as the self-correlation if $`p=N1`$. Since $`\varphi _{p=1}(t)`$ exhibits again the signature of a two-step relaxation, such as $`\varphi _\text{e}(t)`$, this behavior could also influence the decay of $`\varphi _{p=511}(t)`$.

### C Correlation Times and Diffusion Coefficient

The discrete Rouse model yields the following expression for the relaxation time $`\tau _p`$

$`\tau _p`$ $`=`$ $`{\displaystyle \frac{1}{12}}{\displaystyle \frac{\zeta }{k_\text{B}T}}\left[{\displaystyle \frac{b}{\mathrm{sin}(p\pi /2N)}}\right]^2`$ (24)
$`=`$ $`{\displaystyle \frac{2}{3}}{\displaystyle \frac{N\zeta }{k_\text{B}T}}𝑿_p^2(0),`$ (25)
where Eq. (4) was used to obtain the last line. The unit of $`\tau _p`$ is set by the monomeric friction coefficient $`\zeta `$ which should be independent of the mode index $`p`$ and chain length $`N`$. Within the framework of the Rouse model $`\zeta `$ can be determined from the diffusion coefficient, $`D`$, of a chain by

$$ND=\frac{k_\text{B}T}{\zeta }.$$
(26)
If one furthermore identifies the effective bond length with $`b^2=R_\text{e}^2/(N1)`$ (as already done in Fig. 3), Eq. (24) suggests to construct a master curve by plotting $`12DN(N1)\tau _p/R_\text{e}^2`$ versus $`p/N`$. Figure 13 shows that such a scaling is only possible if $`N64`$. For these chain lengths the scaling yields a curve which is independent of $`N`$ and coincides with the Rouse prediction for $`p/N0.06`$. On the other hand, there are deviations for $`p/N0.3`$, where Eq. (24) overestimates the simulation results.

Qualitatively, this behavior is identical to that observed for $`𝑿_p^2(0)`$ in Fig. 3. This suggests that the discrepancy between simulation and Eq. (24) might be related to local stiffness effects and that it could be removed by expressing $`𝑿_p^2(0)`$ via Eq. (6) or by inserting the simulation results for $`𝑿_p^2(0)`$ in Eq. (25). The latter choice was made in the inset of Fig. 13. This yields a good description for $`N64`$. Two conclusions can be drawn from that: First, as expected from Eq. (25), $`𝑿_p^2(0)`$ carries the whole $`p`$-dependence so that $`\zeta `$ is constant. This should be considered as a property of the bond-fluctuation model and not as a general feature because a bead-spring model can exhibit a different behavior This point was not stated explicitly in Ref. . However, since roughly $`𝑿_p^2(0)p^{2.2}`$ and $`\tau _pp^2`$ in this case, Eq. (25) would imply $`\zeta =\zeta _pp^{0.2}`$. Similar observations were also made in neutron scattering experiments on polyisobutylene . A quantitative description of the experimental results was only possible if both local stiffness and an increase of $`\zeta `$ with increasing mode index $`p`$ were taken into account.. Second, although the diffusion coefficients for $`N64`$ do not obey Eq. (26) \[see Fig. 14\], the Rouse relation (25) effectively remains valid. This is possible because the simulation results for $`\tau _p`$ can be written as $`\tau _p=f(N)[\mathrm{sin}(p\pi /2N)]^2`$ and the dependence of the function $`f`$ on $`N`$ is just given by $`(N(N1)D/R_\text{e}^2)^1`$. Theoretically, $`N(N1)D/R_\text{e}^2`$ should represent the reorientation time of a monomer, $`\zeta b^2/k_\text{B}T`$, which is independent of $`N`$. In practice, $`N(N1)D/R_\text{e}^2`$ varies from about $`6\times 10^4`$ for $`N=16`$ to about $`3.5\times 10^4`$ for $`N=64`$, i.e., by about $`40\%`$. For larger chain length, however, the residual $`N`$-dependence of $`\tau _p`$ can no longer be lumped in a prefactor, although $`N(N1)D/R_\text{e}^2`$ decreases to about $`7\times 10^5`$ for $`N=512`$ so that it is 1 order of magnitude smaller than for $`N=16`$. Nonetheless, $`\tau _p`$ depends more strongly on $`N`$ than $`N(N1)D/R_\text{e}^2`$ for small $`p`$ and does not seem to be any longer a function of $`p/N`$ alone. Even if one changes the prefactor to shift the data for $`N=128`$ onto those for $`N=512`$, one can guess from Fig. 13 that such a collapse is only possible for $`p/N0.03`$, whereas $`\tau _p`$ for $`N=512`$ becomes larger than that for $`N=128`$ when $`p/N<0.03`$. Since scaling with $`p/N`$ was possible for $`𝑿_p^2(0)`$, which probes the static properties of a chain only, Fig. 13 suggests that the friction coefficient $`\zeta `$ becomes $`p`$\- and $`N`$-dependent.

Finally, Fig. 14 shows the variation of $`\tau _{\text{ee}}`$ \[defined by Eq. (22)\] and of $`D`$ with chain length. The ordinates were scaled by the chain length dependence expected from the Rouse model, i.e., $`\tau _{\text{ee}}/N^2`$ and $`ND`$ \[see Eqs. (23) and (26)\]. The figure illustrates that neither $`\tau _{\text{ee}}`$ nor $`D`$ behave Rouse-like for small $`N`$ or reptation-like for large $`N`$. A possible explanation for this finding is given by a recent reanalysis  of the crossover scaling from the semi-dilute-solution to the melt state of the bond-fluctuation model . This new analysis focused on the diffusion coefficient, but substantially varied chain stiffness, which had not been done before. The important outcome for the present work is that the diffusion data of Fig. 14 just lie in the crossover regime between Rouse dynamics, which is realized by flexible chains in dilute solution, and reptation dynamics which is most pronounced for stiff chains in the melt. Apparently, chain stiffness reduces the tube diameter and thereby amplifies the reptation behavior. The same conclusion has also been suggested by a recent molecular-dynamics simulation of the Kremer-Grest model . Since the diffusion data belong to the crossover regime, this should also hold for $`\tau _{\text{ee}}`$ in Fig. 14 so that neither $`\tau _{\text{ee}}N^2`$ nor $`\tau _{\text{ee}}N^3`$ can be observed. If one just fitted the last two chain lengths ($`N=128,512`$) by a power law, one would obtain $`\tau _{\text{ee}}N^{3.23}`$. This is similar to experiments where one often finds that the relaxation time scales as $`N^{3.4}`$ . Of course, the present simulation data cannot prove, but only provide an indication that the bond-fluctuation model approaches (the possible asymptotic behavior) $`\tau _{\text{ee}}N^3`$ from below with an exponent larger than 3, as suggested theoretically . These theoretical studies show that the crossover to the reptation asymptote is postponed to very large $`N`$. To observe this asymptote one has to study either much longer or (eventually) stiffer chains which seem to show a clearer signature of reptation for accessible chain lengths .

Nevertheless, one can use the simulation results for $`\tau _{\text{ee}}`$ to estimate the entanglement length $`N_\text{e}`$ by requiring that $`\tau _\text{e}`$ corresponds to the relaxation time of a chain with end-to-end vector $`d_\text{T}^2=R_\text{e}^2(N_\text{e})`$. To read off $`N_\text{e}`$, we fitted $`\tau _{\text{ee}}`$ in the range of $`\tau _\text{e}`$ ($`=92114`$), i.e., for $`16N64`$, by a power law. This gives $`\tau _{\text{ee}}=24.71N^{2.31}`$ so that $`N_\text{e}35`$. This value is compatible with our previous estimate from $`d_\text{T}^2=R_\text{e}^2(N_\text{e})`$, i.e., $`N_\text{e}38`$ (see Sect. III A), so that on average $`N_\text{e}37`$. This result agree very well with that obtained by the above mentioned reanalysis of the crossover scaling .

## IV Conclusions

The present paper summarizes an attempt to extend previous work  on the dynamics of long chain polymer melts towards larger chain lengths and longer times. The aim was to sufficiently enter the reptation regime to perform a careful test of the theory. However, it turned out that the crossover from non-entangled to entangled dynamics is very gradual. Even the longest chain, $`N=512`$, which is about 13 times larger than the entanglement length $`N_\text{e}`$, can only be considered as slightly entangled when analyzed in terms of the asymptotic power laws of reptation theory. This finding is expected from a theoretical analysis of the Evans-Edwards model  and molecular dynamics simulations .

For $`N=512`$ we find evidence that there is an entanglement time $`\tau _\text{e}`$, above which the mean-square displacements of inner monomers, $`g_1(t)`$ \[$`g_6(t)`$\] and $`g_2(t)`$, and that of the center of mass, $`g_3(t)`$, increase as $`t^{1/4}`$ and $`t^{1/2}`$, respectively. From these quantities the tube diameter $`d_\text{T}`$ and $`\tau _\text{e}`$ can be estimated: $`d_\text{T}18.6`$ and $`\tau _\text{e}92114`$. Using these values and requiring $`R_\text{e}^2(N_\text{e})=d_\text{T}^2`$ and $`\tau _{\text{ee}}(N_\text{e})=\tau _\text{e}`$, the entanglement length can be read off of the simulation data: $`N_\text{e}37`$. The quoted values for $`d_\text{T}`$ and $`\tau _\text{e}`$ are averages derived from $`g_2`$ and $`g_6`$. The results from $`g_2`$ and $`g_6`$ were rather close, whereas those from $`g_3`$ sometimes deviate substantially and thus appear less reliable (perhaps due to preasymptotic effects, as pointed out in ). Of course, there are still uncertainties connected with these numbers, especially with $`d_\text{T}`$, since the prefactors are unknown and $`N=512`$ is not really asymptotic. Here, the important point is that they are consistent with one another and with other independent studies. For instance, the value $`N_\text{e}37`$ agrees very well with that found in .

In addition to mean-square displacements evidence for reptation-like dynamics can be found in orientational correlation functions. Bond vectors in the innermost part of a chain decorrelate from their initial orientations more slowly than bonds close to the ends. This difference is present for all chain lengths, but becomes much more pronounced if $`NN_\text{e}`$ and $`\tau _\text{e}t\tau _{\text{ee}}`$. If there was a confining tube around a chain, such a behavior would be expected because reorientations of inner monomers are strongly hindered as long as the geometric constraints exist (i.e., for $`t<\tau _{\text{ee}}`$), whereas chain ends always take part in tube renewal and thus dissolve the confinement immediately. The simulations suggest that sensible indicators of this behavior are a late-time power law decay of the bond-vector correlation function and a modulated (eventually two-step) relaxation of the end-to-end vector or Rouse modes correlation functions as well as the ratio $`g_4(t)/g_1(t)`$, as proposed in . The challenging problem consists in determining these functions with sufficient statistical accuracy in the relevant range of chain lengths and times.

For short chains ($`NN_\text{e}`$) the Rouse model represents a viable, though not perfect approach. Deviations are observed particularly on short length scales along the polymer backbone. This is to be expected because the microscopic potentials of the polymer should strongly influence the local dynamics. In general, these potentials cannot be represented by a flexible concatenation of Rousian harmonic springs, but introduce some local stiffness. If stiffness is taken into account, one can obtain a (almost) quantitative description of the static correlation $`𝑿_p^2(0)`$ and of the $`p`$-dependence of the Rouse modes’ correlation time $`\tau _p`$, which scales as $`\tau _p𝑿_p^2(0)`$. Whereas the former property could be a general feature, the scaling $`\tau _p𝑿_p^2(0)`$ is certainly a property of our model. Simulations of other models  and neutron scattering experiments on polyisobutylene  suggest that the monomeric friction coefficient can be mode dependent. Such findings are plausible because one would in general not expect that static properties can uniquely determine the dynamic behavior.

Another characteristic dynamic property of the Rouse modes is the progressive non-exponential character of the relaxation with increasing mode index $`p`$. This behavior is not a special feature of the bond-fluctuation model, but is also observed for a bead-spring model  and in chemical realistic simulations of polyethylene . These deviations from a pure exponential decay are important if one wants to calculate the relaxation of quantities, for which large modes and short times also contribute significantly. An example is provided by the bond-vector correlation function (see Fig. 9). If one inserts the simulated Rouse modes instead of Eq. (17) into Eq. (16), a perfect description of the correlation function is obtained. Since this description only requires the orthogonality of the Rouse modes, it shows that the melt dynamics does not introduce (significant) correlations between different Rouse modes, i.e., $`𝑿_p(t)𝑿_q(0)\delta _{pq}`$. We believe that this property is general, since it is also observed for other models .

A further important feature is that there is no significant regime of chain lengths where the Rouse prediction $`D1/N`$ holds (see inset of Fig. 14). Furthermore, the related prediction $`g_3(t)t`$ (for $`t1`$ in our units) is also not valid, not even for $`N=16`$ (see Fig. 8). If $`g_3(t)t`$ were true, the log-log plot $`g_3/t^{3/4}`$ versus $`t`$ should exhibit a straight line with slope $`1/4`$. However, we find a curved behavior spread over several decades. Our results (Fig. 14) imply that there are about two decades in chain length ($`10N10^3`$) which are neither fully described by the simple Rouse model nor by asymptotic reptation theory. A more complete theoretical description is thus called for.

## Acknowledgement

We are indebted to J.-L. Barrat, R. Everaers, F. Eurich, M. Fuchs, P. Maass, C. Mischler, W. Paul, J. Wittmer for helpful discussions on various aspects of this work. This study would not have been possible without a generous grant of simulation time by the HLRZ Jülich, the RHRK Kaiserslautern and the computer center at the University of Mainz. Financial support by the ESF Programme on “Experimental and Theoretical Investigation of Complex Polymer Structures” (SUPERNET) is gratefully acknowledged.


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# (2+1)-Dimensional Black Hole with Coulomb-like Field.

## Abstract

Abstract:A (2+1)-static black hole solution with a nonlinear electric field is derived. The source to the Einstein equations is a nonlinear electrodynamics, satisfying the weak energy conditions, and it is such that the energy momentum tensor is traceless. The obtained solution is singular at the origin of coordinates. The derived electric field $`E(r)`$ is given by $`E(r)=q/r^2`$, thus it has the Coulomb form of a point charge in the Minkowski spacetime. This solution describes charged (anti)–de Sitter spaces. An interesting asymptotically flat solution arises for $`\mathrm{\Lambda }=0`$.
Keywords: 2+1 dimensions, Non-Linear black hole
PACS numbers: 04.20.Jb

Most of the papers on 2+1-solutions coupled to electromagnetic fields are done for Maxwell electrodynamics , i.e. the electromagnetic tensor is derived, in 2+1 theory, from a Lagrangian which is proportional to the single invariant, namely $`LF`$, with $`F=\frac{1}{4}F_{\mu \nu }F^{\mu \nu }`$. On the other hand, the introduction of electrodynamics of nonlinear type  , where the dependence on the invariant is enlarged, has proved to be fruitful .

In 3+1 electromagnetism, the Maxwell energy momentum tensor is given by $`T_{\mu \nu }=\left(F_{\mu \alpha }F_\nu ^\alpha g_{\mu \nu }F\right)/(4\pi )`$ and consequently is trace free. If one constructs a nonlinear electrodynamics based on the invariant $`F`$, i.e. $`L=L(F)`$, the resulting energy momentum tensor is given as $`T_{\mu \nu }=g_{\mu \nu }L_FF_{\mu \alpha }F_\nu ^\alpha L`$ and its trace becomes $`T=4L_F4FL`$. Thus, if one demands that the trace to be vanished, i.e. $`T=0`$, we find that $`L_FFL=0`$, whose solution is $`LF`$. In Minkowski spacetime the Maxwell theory is singled out among all nonlinear theories by the vanishing of the trace. Recall that in 3+1 there is a second invariant – a pseudoscalar $`\stackrel{˘}{G}=\frac{1}{4}\stackrel{͙}{F}_{\mu \nu }F^{\mu \nu }`$, where $``$ stands for the duality operation. We may include into the Lagrangian for building up a wider nonlinear theories in which the Born-Infeld electrodynamicsis an example.

In 2+1 spacetime, the Maxwell energy momentum tensor is of the same form as in 3+1 dimensions, but the trace contrary of the 3+1 case occurs to be non-vanishing, i.e. $`T=F/4\pi 0`$. Hence, this 2+1 Maxwell theory has always trace. The electric field for a static circularly symmetric metric coupled to a Maxwell field occurs to be proportional to the inverse of $`r`$, i.e. $`E(r)1/r`$, hence the potential $`A_0`$ is logarithmic, i.e. $`A_0\mathrm{ln}r`$, and consequently blows up at $`r=0`$ and $`r`$ going to infinity.

In this paper we are interested in electromagnetic theories in which the energy momentum tensor is traceless. This condition restricts the class of nonlinear electrodynamics to be studied. Incidentally the traceless non-linear electrodynamics, in 2+1 dimensions, occurs to be unique with Lagrangian proportional to $`F^{3/4}`$. Restricting our study to a static circularly symmetric metric, the resulting electromagnetic field for this theory surprisingly is proportional to the inverse of $`r^2`$, i.e. a Coulomb law for a point charge in 3+1 Minkowski space. Moreover, the energy momentum tensor fulfills the weak energy conditions. The resulting metric depends on three parameters:the mass, $`M`$, the cosmological constant, $`\mathrm{\Lambda }`$, and the charge, $`q`$. When $`\mathrm{\Lambda }<0`$, for certain range of values of these constants, it describes black holes , i.e. charged anti-de Sitter spacetimes with inner and outer horizons. These horizons are roots of an algebraic cubic equation. In this family, when the horizons shrink to a single one, $`r_{extr}`$, one obtains an extreme black hole. If these roots are complex we obtain a naked singular solution. For $`\mathrm{\Lambda }>0`$ there is only one positive root and the corresponding gravitational field describes a solution with a cosmological horizon. A detailed analysis depending on the values of the constants is given. The behavior of the $`g^{rr}`$ is plotted for different branches. It is worthwhile to point out that this metric allows for asymptotically flat solution for vanishing $`\mathrm{\Lambda }`$. Finally, thermodynamics aspects for the studied metric are explicitly worked out.

We are using electromagnetic Lagrangian depending upon a single invariant $`L(F)`$, where $`F=1/4F^{ab}F_{ab}`$. To deal with physically reasonable theories, the fulfillment of the weak energy conditions is imposed on the corresponding energy momentum tensor: for any timelike vector $`u^a`$, $`u^au_a=1`$ (we are using signature – + +) one requires $`T_{ab}u^au^b0`$ and $`q_aq^a0`$, where $`q^a=T_b^au^b`$. The action of the (2+1)-Einstein theory coupled with nonlinear electrodynamics is given by

$`S={\displaystyle \sqrt{g}\left(\frac{1}{16\pi }(R2\mathrm{\Lambda })+L(F)\right)d^3x},`$ (1)
with arbitrary, at this stage, the electromagnetic Lagrangian $`L(F)`$. We are using units in which $`c=G=1`$. Since there is an T ambiguity in the definition of the gravitational constant (there is not Newtonian gravitational limit in (2+1)-dimensions) one can maintain the factor $`1/16\pi `$ in the action to keep the parallelism with (3+1)-gravity. The variation with respect to the metric gives the Einstein equations

$`G_{ab}+\mathrm{\Lambda }g_{ab}=8\pi T_{ab},`$ (2)
$`T_{ab}=g_{ab}L(F)F_{ac}F_b^cL_{_{,F}},`$ (3)
while the variation with respect to the electromagnetic potential $`A_a`$ entering in $`F_{ab}=A_{b,a}A_{a,b}`$, yields the electromagnetic field equations

$`_a\left(F^{ab}L_{_{,F}}\right)=0,`$ (4)
where $`L_{_{,F}}`$ denotes the derivative of $`L(F)`$ with respect to $`F`$. In what follows we shall restrict ourselves to the study of the nonlinear field such that the energy momentum tensor (3) has vanishing trace. The trace of this tensor(3) occurs to be

$`T=T_{ab}g^{ab}=3L(F)4FL_{_{,F}},`$ (5)
thus, if one requires $`T`$ to vanish, one obtains

$`L=C|F|^{3/4},`$ (6)
where $`C`$ is a constant of integration, and bars denote absolute value. One can rewrite this Lagrangian as

$`L=C\left|{\displaystyle \frac{1}{2}}\left(B^2E^2\right)\right|^{3/4},`$ (7)
when referred to orthonormal local lorentzian basis.

In what follows, we shall look for black hole solutions in the static case. The metric we are dealing with is given by

$`ds^2=f(r)dt^2+{\displaystyle \frac{dr^2}{f(r)}}+r^2d\mathrm{\Omega }^2,`$ (8)
where $`f(r)`$ is an unknown function of the variable r. Next, we assume that the electromagnetic field is given by: the electric field $`E_r=F_{tr}`$ and the magnetic scalar field $`B:=F_{\varphi r}`$. The corresponding Maxwell equations are

$`{\displaystyle \frac{d}{dr}}[rEL_{,F}]=0,{\displaystyle \frac{d}{dr}}\left[{\displaystyle \frac{f}{r}}BL_{,F}\right]=0.`$ (9)
By virtue of the Einstein equations the $`B`$ field has to vanish. In fact, the Ricci tensor components, evaluated for the metric (8), yield the following relation

$`A:=R_{tt}+f^2R_{rr}=0,`$ (10)
while the evaluation of the same relation using the electromagnetic energy-momentum gives

$`A=8\pi L_{,F}({\displaystyle \frac{f}{r}}B)^2.`$ (11)
Therefore, the scalar magnetic field $`B`$ has to be equated to zero, $`B=0`$. Hence, for the metric (8), the only case allowed is just the one with the electric field $`E`$. Consequently, the electromagnetic field tensor can be given as

$`F_{ab}=E(r)\left(\delta _a^t\delta _b^r\delta _a^r\delta _b^t\right).`$ (12)
The invariant $`F`$ occurs to be

$`2F=E^2(r).`$ (13)
Integrating the equation (9) for $`E`$, one obtains

$`E(r)L_{,F}={\displaystyle \frac{q}{4\pi r}}.`$ (14)
where $`q`$ is an integration constant. Using now (13) we express the derivative $`L_{,F}`$ as function of $`r`$, as follows

$`L_{,r}={\displaystyle \frac{q}{4\pi r}}E_{,r}.`$ (15)
From (7), setting $`B=0`$, we arrive at $`L=CE^{3/2}`$. Entering this $`L`$ into (15) one gets $`E=(q^2/6\pi C)^21/r^2`$. Choosing now $`C=\sqrt{|q|}/6\pi `$, the electric field becomes

$`E(r)={\displaystyle \frac{q}{r^2}},`$ (16)
which coincides with the standard Coulomb field for a point charge of the Maxwell theory in the four dimensional Minkowski space. The Lagrangian in this case is given by

$`L={\displaystyle \frac{q^2}{6\pi r^3}}={\displaystyle \frac{\sqrt{|q|}}{6\pi }}E^{3/2}.`$ (17)
It is easy to check up that the energy momentum tensor for this Lagrangian satisfies the weak energy conditions: $`q_aq^a0`$, where $`q^a=T_b^au^b`$ for any timelike vector $`u^a`$, which in terms of the related quantities is equivalent to the inequality

$`(L+E^2L_{,F})={\displaystyle \frac{q^2}{12\pi r^3}}0.`$ (18)
Having established the electric field, we are now ready to search for solutions of the Einstein equations, which equivalently are

$`R_{ab}=8\pi T_{ab}+2\mathrm{\Lambda }g_{ab},`$ (19)
where it has been considered that the trace of (3) is equal to zero, i.e, $`T=0`$. These equations, for $`R_{tt}(=f^2R_{_{rr}})`$ and $`R_{_{\mathrm{\Omega }\mathrm{\Omega }}}`$ components, yield respectively the equations:

$`f_{,rr}+{\displaystyle \frac{f_{,r}}{r}}=2\mathrm{\Lambda }+{\displaystyle \frac{2q^2}{3r^3}},`$ (20)
$`f_{,r}=2\mathrm{\Lambda }r{\displaystyle \frac{4q^2}{3r^2}}.`$ (21)
It is easy to show that equation (20), by virtue of the equation (21) is just an identity. Therefore, the only Einstein equation to be integrated is (21), which gives

$`f(r)=D\mathrm{\Lambda }r^2+{\displaystyle \frac{4q^2}{3r}},`$ (22)
where $`D`$ is a constant of integration. We will see now that the constant $`D`$ can be expressed in terms of the mass at infinity. To demonstrate this, we shall use the quasilocal formalism developed by Brown et al.  to evaluate the quasilocal energy and mass of a stationary and axisymmetric asymptotically non-flat spacetime. For the circularly symmetric metric (8) the quasilocal energy $`(r)`$ and the quasilocal mass $`M(r)`$ at a radial boundary $`r`$ can be shown to be respectively

$`=2(\sqrt{f_0(r)}\sqrt{f(r)}),`$ (23)
$`M(r)=(r)\sqrt{f(r)},`$ (24)
where $`f_0(r)=g_0^{rr}(r)`$ is a background metric function which determines the zero of the energy. The function $`f_0(r)`$ can be obtained simply by assigning some special values to the constants of integration, determining this way the reference space-time. We set in (22) $`q=D=0`$, arriving at the background space, which corresponds to an asymptotic anti-de Sitter spacetime. The same background function was used in  for analogous calculations. For $`\mathrm{\Lambda }=1/l^2<0`$, we get $`\sqrt{f_0(r)}=r/l`$ and then the quasilocal energy and the quasilocal mass are given respectively by

$`(r)={\displaystyle \frac{r}{l}}\sqrt{D+{\displaystyle \frac{r^2}{l^2}}+{\displaystyle \frac{4}{3}}{\displaystyle \frac{q^2}{r}}},`$ (25)
$`M(r)=2{\displaystyle \frac{r}{l}}\sqrt{D+{\displaystyle \frac{r^2}{l^2}}+{\displaystyle \frac{4}{3}}{\displaystyle \frac{q^2}{r}}}`$ (26)
$`2\left(D+{\displaystyle \frac{r^2}{l^2}}+{\displaystyle \frac{4}{3}}{\displaystyle \frac{q^2}{r}}\right).`$ (27)
As $`r\mathrm{}`$, the analogous ADM mass is defined to be $`M=:M(\mathrm{})`$. In our case we see from (25) and (26) that $`(\mathrm{})`$ vanishes and $`M(\mathrm{})=:M=D`$ correspondingly. The constant $`D`$ can be thought of as the asymptotic observable mass, $`M>0`$, and we can write

$`f(r)=M+{\displaystyle \frac{r^2}{l^2}}+{\displaystyle \frac{4q^2}{3r}}.`$ (28)
The case $`\mathrm{\Lambda }>0`$ corresponds to an asymptotically de-Sitter spacetime.

For vanishing cosmological constant, i.e. $`\mathrm{\Lambda }=0`$, one has an asymptotically flat solution coupled with a Coulomb-like field.

To establish the existence of horizons, one has to require the vanishing of the $`g^{rr}`$ component, i.e., $`f(r)=M\mathrm{\Lambda }r^2+\frac{4q^2}{3r}=0`$, for handling all possible cases. The roots of this equation are

$`r_1={\displaystyle \frac{h}{3\mathrm{\Lambda }}}{\displaystyle \frac{M}{h}},`$ (29)
$`r_2={\displaystyle \frac{h}{6\mathrm{\Lambda }}}+{\displaystyle \frac{M}{2h}}+{\displaystyle \frac{i\sqrt{3}}{2}}\left({\displaystyle \frac{h}{3\mathrm{\Lambda }}}+{\displaystyle \frac{M}{h}}\right),`$ (30)
$`r_3={\displaystyle \frac{h}{6\mathrm{\Lambda }}}+{\displaystyle \frac{M}{2h}}{\displaystyle \frac{i\sqrt{3}}{2}}\left({\displaystyle \frac{h}{3\mathrm{\Lambda }}}+{\displaystyle \frac{M}{h}}\right),`$ (31)
where

$`h=\left[\left(18q^2+3\sqrt{3\left({\displaystyle \frac{M^3+12q^4\mathrm{\Lambda }}{\mathrm{\Lambda }}}\right)}\right)\mathrm{\Lambda }^2\right]^{1/3}.`$ (32)
These equations give the location of the horizons (if there are any). Since the coordinate $`r`$ range from $`0`$ to infinity, we exclude the negative roots. As it is well known from the properties of cubic equations, the complex or real character of the roots depends crucially on the sign of the radical $`\alpha :=M^3/\mathrm{\Lambda }+12q^4`$. Due to $`M>0`$, the complex or real character of these roots depends on values of $`\mathrm{\Lambda }`$. For $`\alpha >0`$, or $`\mathrm{\Lambda }>M^3/12q^4`$, we get one real and two complex roots. A more detailed study shows that the real root is $`r_1`$ and positive. The remaining roots, $`r_2`$ and $`r_3`$, are complex.

Notice that $`f(r)`$ decreases for $`r>0`$, as we can see from FIG. (1). In this plot we have taken the value $`M=1`$ (we have also included negative values of $`M`$ for showing the different behavior of the roots). Notice also that we have a cosmological horizon.

For $`\alpha <0`$ (or $`\mathrm{\Lambda }<M^3/12q^4`$) there are three real roots. On the other hand, if $`\mathrm{\Lambda }<0`$ the corresponding roots $`r_2`$ and $`r_3`$ can be complex or real. More exactly, for $`M^3/12q^4<\mathrm{\Lambda }<0`$ we see that the roots $`r_2`$ and $`r_3`$ are complex. For $`\mathrm{\Lambda }<M^3/12q^4`$ we have real roots only. In this case we may write $`r_2`$ and $`r_3`$ as

$`r_\pm =2\sqrt{{\displaystyle \frac{M}{3\mathrm{\Lambda }}}}\mathrm{cos}\left({\displaystyle \frac{1}{3}}\mathrm{arccos}\left[{\displaystyle \frac{2q^2}{\sqrt{\frac{M^3}{3\mathrm{\Lambda }}}}}\right]\pm {\displaystyle \frac{2\pi }{3}}\right).`$ (33)
These roots represent the horizons of a black hole. The outer horizon (the event horizon) $`r_+`$ and the inner horizon $`r_{}`$. If $`\alpha =0`$, or $`\mathrm{\Lambda }=M^3/12q^4`$, then it is obtained an extreme black hole. In such case the mass becomes $`M=M_{extr}=(12q^4\mathrm{\Lambda })^{1/3}`$ and the roots are

$`r_1=2\left({\displaystyle \frac{2q^2}{3\mathrm{\Lambda }}}\right)^{1/3},r_2=r_3=r_{extr}=\left({\displaystyle \frac{2q^2}{3\mathrm{\Lambda }}}\right)^{1/3}.`$ (34)
From these expressions we see that for $`\mathrm{\Lambda }>0`$ there is cosmological horizon. In FIG. (2) we show different situations for negative $`\mathrm{\Lambda }<0`$. Firstly, the solid line represent an extreme black hole (where we have used the values $`M=7.268`$, $`\mathrm{\Lambda }=2`$ and $`q=2`$). Secondly, the dashed line represents a naked singularity (with values $`M=1`$, $`\mathrm{\Lambda }=2`$ and $`q=2`$. Finally, the dotted line correspond to a black hole with two horizons (here, $`M=25.15`$, $`\mathrm{\Lambda }=2`$ and $`q=2`$). When $`q=0`$ we get $`r_{}=0`$ and $`r_+=\sqrt{M/\mathrm{\Lambda }}`$, which are the horizons of the anti de Sitter 2+1 metric.

An interesting case results when $`\mathrm{\Lambda }=0`$. Here, we have a charged solution with a cosmological horizon at

$`r__H={\displaystyle \frac{4q^2}{3M}}.`$ (35)
Notice that the gravitational field is asymptotically flat in this case. As far as we know, there are no other solutions with cosmological horizon which exhibits the same property.

In order to study the thermodynamics of our solutions, we evaluate the temperature of the black hole, which is given in terms of its surface gravity

$`k__BT__H={\displaystyle \frac{\mathrm{}}{2\pi }}k.`$ (36)
For a circularly symmetric metric the surface gravity can be computed via

$`k={\displaystyle \frac{1}{2}}\left|\underset{rr__+}{lim}{\displaystyle \frac{_rg_{tt}}{\sqrt{g_{tt}g_{rr}}}}\right|,`$ (37)
where $`r__+`$ is the event horizon. From our solution and $`\mathrm{\Lambda }=1/l^2<0`$ we get that

$`k__BT={\displaystyle \frac{\mathrm{}}{4\pi }}`$ (38)
$`\times |\sqrt{{\displaystyle \frac{16M}{3l^2}}}\mathrm{cos}({\displaystyle \frac{1}{3}}\mathrm{arccos}\left[{\displaystyle \frac{2q^2}{\sqrt{\frac{M^3l^2}{3}}}}\right]+{\displaystyle \frac{2\pi }{3}})`$ (39)
$`{\displaystyle \frac{q^2}{Ml^2}}\mathrm{cos}^2({\displaystyle \frac{1}{3}}\mathrm{arccos}\left[{\displaystyle \frac{2q^2}{\sqrt{\frac{M^3l^2}{3}}}}\right]+{\displaystyle \frac{2\pi }{3}})|.`$ (40)
It is easy to check that when $`q=0`$, $`T`$ reduces to the static BTZ temperature . In the extreme case (34), the temperature vanishes.

If $`\mathrm{\Lambda }=0`$ the temperature at the cosmological horizon becomes $`T=\frac{3\mathrm{}}{16\pi }\frac{M^2}{q^2}`$.

The entropy of the black hole can be trivially obtained by using $`S=4\pi r__+`$. Other thermodynamic quantities such as heat capacity and chemical potential can be computed as well . We do not discuss them here.

Our solution is singular only at $`r=0`$. Effectively, the first two invariant curvature scalars are

$`R=6\mathrm{\Lambda }`$ (41)
$`R_{ab}R^{ab}=12\mathrm{\Lambda }^2+{\displaystyle \frac{8q^4}{3r^6}}.`$ (42)
As we mentioned above, there is a true singularity at the origin of the coordinate system. Notice that these invariants are nonsingular at the horizons.

In this paper we have investigated nonlinear electrodynamics restricted to traceless energy momentum in 2+1 dimensions. The obtained solutions for a circularly symmetric metric describe black holes with a Coulomb-like field, which are asymptotically anti-de Sitter spacetimes. It is worthwhile to point out that the derived charged black holes possess finite mass contrary to the charged BTZ solutions, which because of the presence of the logarithmic term in the metric yields a divergent quasilocal mass. The solution with $`\mathrm{\Lambda }=0`$ is remarkable since it has a cosmological horizon and the spacetime is asymptotically flat.

M.C. was supported by FONDECYT (Chile) under Grant # 1990601 and Dirección de Promoción y Desarrollo de la Universidad del Bío-Bío, N.C by USACH-DICYT (Universidad de Santiago de Chile) under Grant # 0497-31CM, S.d.C. was supported by FONDECYT (Chile) under Grant # 1000305 and by UCV-DGI Grant # 123.744/00 and A.G.was supported by CONACYT (México)by grant 32138E.


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# References

TIFR/TH/00-42

LHC Signature of the Minimal SUGRA Model with a Large Soft Scalar Mass

Utpal Chattopadhyay1, Amitava Datta2, Anindya Datta3,

Aseshkrishna Datta3 and D.P. Roy1

1Department of Theoretical Physics, Tata Institute of Fundamental Research, Mumbai - 400 005, India
2Physics Department, Visva Bharati, Santiniketan - 731 235,
West Bengal, India
3Mehta Research Institute, Jhusi, Allahabad - 211 019, India

## Abstract

Thanks to the focus point phenomenon, it is quite natural for the minimal SUGRA model to have a large soft scalar mass $`(m_0>1\mathrm{TeV})`$. A distinctive feature of this model is an inverted hierarchy, where the lighter stop has a significantly smaller mass than the other squarks and sleptons. Consequently, the gluino is predicted to decay dominantly via stop exchange into a channel containing $`2b`$ and $`2W`$ along with the LSP. We exploit this feature to construct a robust signature for this model at the LHC in leptonic channels with 3-4 $`b`$ tags and a large missing-$`E_T`$.

The minimal SUGRA model represents the most attractive model of low energy supersymmetry in terms of simplicity and economy of parameters . Besides it can naturally account for the electroweak symmetry breaking as well as the suppression of flavour changing neutral current effects. The basic parameters of the model are $`m_0`$, $`M_{1/2}`$, $`A`$, $`B`$ and $`\mu `$ – i.e. the soft supersymmetry breaking scalar and gaugino masses, the trilinear and bilinear couplings, along with the supersymmetric Higgs mass parameter. The last two can be determined in terms of the two Higgs vacuum expectation values, $`v_1`$ and $`v_2`$, using the two minimisation conditions. The first one determines the $`B`$ parameter in term of

$$v^2=v_1^2+v_2^2=2m_Z^2/(g^2+g^2)175\mathrm{GeV},$$
(1)
and the ratio $`v_2/v_1\mathrm{tan}\beta `$. The second condition gives

$$\frac{1}{2}m_Z^2=\frac{m_{H_1}^2m_{H_2}^2\mathrm{tan}^2\beta }{\mathrm{tan}^2\beta 1}\mu ^2+\mathrm{\Delta }_R,$$
(2)
where the last term comes from the radiative correction to the Higgs potential.

Thus for any $`\mathrm{tan}\beta `$, the naturalness of the electroweak scale requires $`m_{H_2}^2`$ and $`\mu ^2`$ to be of the order of $`m_Z^2`$, so that there is no large cancellation between these parameters . Since $`m_{H_2}^2`$ is linearly related to the soft mass parameters $`m_0^2`$ and $`M_{1/2}^2`$ via its RGE, one usually assumes the naturalness criterion to imply $`m_0`$ and $`M_{1/2}<1\mathrm{TeV}`$ each. Indeed most of the phenomenological works on the minimal SUGRA model are based on this assumption. It has been recently emphasised in ref. , however, that for physical values of the top Yukawa and the gauge couplings, $`m_{H_2}^2`$ turns out to be practically independent of its GUT scale value $`m_0^2`$ for $`\mathrm{tan}\beta \stackrel{>}{}\mathrm{\hspace{0.25em}5}`$. Moreover, contrary to some earlier apprehensions, a large value of $`m_0`$ seems to lead to a cosmologically interesting dark matter density . Besides a large $`m_0`$ would also alleviate the potential conflict of the minimal SUGRA model with the electric dipole moments of electron and neutron . Thus the minimal SUGRA model with a large soft scalar mass $`(m_0>1\mathrm{TeV})`$ seems to be attractive both on theoretical and phenomenological grounds. We shall analyse the signature of this model at the large hadron collider (LHC) by exploiting the distinctive characteristics of the large $`m_0`$ limit. Indeed we shall see that they lead to a more robust signal at LHC compared to the canonical SUGRA model.

The Model

For qualitative understanding of the model it is instructive to look at the approximate expressions for the electroweak scale scalar masses in terms of the universal soft mass parameters at the GUT scale. We shall neglect the GUT scale $`A`$ parameter, which is unimportant for the present consideration; and assume not too large $`\mathrm{tan}\beta `$ where the $`b`$ Yukawa coupling is relatively less significant. Then analytic solutions to the one-loop RGE give

$`m_{H_2}^2`$ $`=`$ $`m_0^2{\displaystyle \frac{3}{2}}ym_0^2+O(M_{1/2}^2),`$
$`m_U^2`$ $`=`$ $`m_0^2ym_0^2+O(M_{1/2}^2),`$ (3)
$`m_Q^2`$ $`=`$ $`m_0^2{\displaystyle \frac{1}{2}}ym_0^2+O(M_{1/2}^2),`$
where $`U`$ and $`Q`$ refer to the 3rd generation singlet and doublet squarks . Here

$$y=\frac{h_t^2}{h_f^2}=\frac{1+1/\mathrm{tan}^2\beta }{1+1/\mathrm{tan}^2\beta _f},$$
(4)
where the subscript $`f`$ denotes the fixed point values of the top Yukawa coupling and the corresponding $`\mathrm{tan}\beta `$ at the electroweak scale. The numerical coefficients of $`y`$ in (3) simply reflect the corresponding coefficients of $`h_t^2`$ in the RG evolutions of $`m_{H_2}^2`$, $`m_U^2`$ and $`m_Q^2`$ .

The top Yukawa coupling is related to its running mass,

$$h_t=m_t(M_t)/v\mathrm{sin}\beta ,$$
(5)
which is in turn related to the physical top quark mass $`M_t`$ via

$$M_t=m_t(M_t)\left[1+\mathrm{\Delta }_{\mathrm{QCD}}+\mathrm{\Delta }_{\mathrm{SUSY}}\right].$$
(6)
The QCD and SUSY radiative corrections add about 6% and 4% respectively to the running mass to arrive at the physical top pole mass, $`M_t=175\pm 5\mathrm{GeV}`$ . It is well known now that a physical top mass of 175 GeV corresponds to the fixed point value, $`\mathrm{tan}\beta _f1.5`$ at the electroweak scale , which defines the lower limit of $`\mathrm{tan}\beta `$ in this model. Of course such a low value of $`\mathrm{tan}\beta `$ is ruled out by the recent LEP limit on the lightest Higgs boson $`(h^0)`$ mass , suggesting $`\mathrm{tan}\beta >2(4)`$ for maximal (small) stop mixing. Substituting this value of $`\mathrm{tan}\beta _f`$ in (4) gives

$$y=\frac{1+1/\mathrm{tan}^2\beta }{1.44}\frac{2}{3}\mathrm{for}\mathrm{tan}\beta \stackrel{>}{}\mathrm{\hspace{0.25em}5}.$$
(7)
Thus over a large range of $`\mathrm{tan}\beta `$, which is also favoured by the above mentioned LEP data, one has

$$m_{H_2}^2O(M_{1/2}^2),$$
(8)
i.e. the $`H_2`$ mass at the electroweak scale is practically independent of its GUT scale value $`m_0`$. This is the so called focus point phenomenon .

The corresponding values of the 3rd generation squark masses are

$`m_U^2`$ $``$ $`{\displaystyle \frac{1}{3}}m_0^2+O(M_{1/2}^2),`$ (9)
$`m_Q^2`$ $``$ $`{\displaystyle \frac{2}{3}}m_0^2+O(M_{1/2}^2).`$ (10)
The remaining scalar masses are not driven by the top Yukawa coupling, and hence satisfy

$$m_R^2m_0^2+O(M_{1/2}^2),$$
(11)
where the subscript $`R`$ represents $`H_1`$, sleptons and the squark of the 1st two generations as well as the right-handed bottom squark $`\stackrel{~}{b}_R`$. Thus the minimal SUGRA model with large $`m_0`$ implies an inverted mass hierarchy, where $`\stackrel{~}{t}_R`$ and to a lesser extent $`\stackrel{~}{t}_L,\stackrel{~}{b}_L`$ are lighter than the remaining squarks and sleptons, while all of them are expected to be heavier than the gluino. This in turn implies that gluino should decay dominantly via the lighter stop exchange, i.e.

$$\stackrel{~}{g}\stackrel{\stackrel{~}{t}_1}{}t\overline{t}\stackrel{~}{\chi }_i^0,t\overline{b}\stackrel{~}{\chi }_i^\pm b\overline{b}WW\stackrel{~}{\chi }_1^0X,$$
(12)
where $`X`$ represents any other particles like $`Z,h^0`$ and $`W^+W^{}`$, which can result from the cascade decay. Thus one expects that the decay of a gluino pair, produced at the LHC, will give a distinctive signal containing $`4b`$ quarks and $`4W`$ bosons along with a large missing $`E_T`$ $`(E/_T)`$, carried away by the 2 LSPs. Of course some of the signal characteristics like the presence of multiple $`b`$ quarks are common to many SUSY models having inverted mass hierarchy . However, we feel that the minimal SUGRA with large $`m_0`$ represents by far the most well motivated and well defined model of this kind. A distinctive characteristic of this model is the presence of multiple $`W`$ bosons in the signal along with 4$`b`$ quarks. It may be noted here that the LHC signature of this model has been recently considered in ref. , which has not discussed however the distinctive characteristics of the model, mentioned above.

The SUSY Spectra

We have studied the radiative electroweak symmetry breaking and the resulting fine-tuning parameter in the $`m_0M_{1/2}`$ plane to select optimal values of these parameters and the resulting SUSY Spectra. For this purpose we have modified the radiative electroweak symmetry breaking code of ref. , which uses two-loop RGE along with two-loop QCD correction to the top quark mass (eq. 6), by adding the one-loop SUSY correction to the latter . Indeed this plays a very significant role in bringing down the focus point to the electroweak scale. The radiative correction to the Higgs potential in eq. (2) is evaluated using the complete one-loop result . The dominant contribution can be written in terms of the average stop mass as

$$\mathrm{\Delta }_R\frac{3h_t^2}{16\pi ^2}m_{\stackrel{~}{t}}^2\left[\frac{1}{2}\mathrm{}n\left(\frac{m_{\stackrel{~}{t}}}{Q}\right)\right].$$
(13)
In order to keep this radiative correction small we shall use the minimisation condition (2) at a scale $`Q=m_R^{\mathrm{max}}/2`$ , which is close to the mean stop mass (eqs. 9-11). The resulting $`\mu ^2`$ is then evolved down to the electroweak scale, $`Qm_Z`$, along with the other mass parameters.

The functional dependence of the electroweak scale on the SUSY parameters is determined via eq. (2). The sensitivity of this scale to fractional variations of these parameters is measured by the sensitivity coefficients

$$c_a\left|\frac{a}{m_Z^2}\frac{m_Z^2}{a}\right|,$$
(14)
where $`a`$ represents $`m_0,M_{1/2}`$ and $`\mu `$111As mentioned earlier we set the GUT scale $`A`$ parameter to zero, since it is unimportant for our purpose. Nonetheless this parameter is generated at the electroweak scale by the RGE, resulting in $`\stackrel{~}{t}_L\stackrel{~}{t}_R`$ and $`\stackrel{~}{b}_L\stackrel{~}{b}_R`$ mixing.. And the fine tuning parameter is defined by the largest of these coefficients

$$c=\mathrm{max}\{c_{m_0},c_{M_{1/2}},c_\mu \}.$$
(15)
It should be noted here that there is an ongoing debate on whether the sensitivity coefficients should include the variation of $`m_Z^2`$ with respect to $`h_t`$. On this issue we agree with the authors of ref.  that the SM parameters like gauge and Yukawa couplings may have origins totally unrelated to SUSY. Hence, it would not be appropriate to include them in determining the natural ranges of the SUSY parameters.

Fig. 1 shows the contours of this fine-tuning parameter in the $`m_0M_{1/2}`$ plane for $`\mathrm{tan}\beta =10`$. While the fine-tuning parameter is seen to increase steadily with $`M_{1/2}`$, it is remarkably insensitive to $`m_0`$. In fact for a given $`M_{1/2}500`$ GeV, one seems to require by far the least fine-tuning at $`m_0=1500`$ (2000) GeV for $`M_t=175`$ (180) GeV. The figure also shows the contours222To be definitive we have chosen the positive sign of $`\mu `$ throughout this work; but the results are not expected to be sensitive to this choice. of constant $`\mu `$. The $`\mu =100`$ GeV contour defines the physical boundary, as it represents the lower limit of $`\mu `$ coming from chargino search at LEP . This of course lies close to the no Electroweak Symmetry-breaking boundary, corresponding to $`\mu ^2<0`$ . It should be noted that the value of $`\mu `$ and the resulting physical boundary are very sensitive to the exact value of the top quark mass. We have checked that these values agree quantitatively with those obtained using the recent version of ISASUGRA , with the same choice of scale, $`Q=m_R^{\mathrm{max}}/2`$.

We see from Fig. 1 that the largest values of $`M_{1/2}`$ and $`m_0`$, consistent with a fine-tuning parameter $`c<250`$ and the physical boundary for $`M_t=175`$ GeV, are

$$M_{1/2}=500\mathrm{GeV},m_0=2000\mathrm{GeV}.$$
(16)
Therefore we choose this point for the computation of the SUSY spectra. Note that the fine tuning parameter at $`m_0=2000`$ GeV is about the same as at $`m_0=200400`$ GeV. In view of the sensitivity of $`\mu `$ to the exact value of the top mass, we have shown in Table 1 two sets of SUSY spectra for $`M_t=175`$ as well as 180 GeV, leading to $`\mu M_{1/2}`$ and $`\mu M_{1/2}`$ respectively. In order to facilitate comparison with other works these SUSY spectra have been obtained by using the ISASUGRA code  with the above mentioned choice of scale. The main difference between the two spectra is that one corresponds to a higgsino LSP, while the other corresponds to a gaugino LSP as in the canonical SUGRA model. We shall analyse the LHC signature for both the cases. It may be added here that although we could have gone to a still larger $`m_0`$ for $`M_t=180`$ GeV, it would make little difference to the final signature.

The LHC Signature

It is clear from the SUSY spectra of Table 1 that the dominant SUSY signal at LHC is expected to come from gluino pair-production

$$gg(q\overline{q})\stackrel{~}{g}\stackrel{~}{g}.$$
(17)
We have calculated this leading order cross-section using the CTEQ4M parametrisation  at a QCD scale $`Q=m_{\stackrel{~}{g}}`$; and multiplied it by a $`K`$ factor of 2 to account for the NLO effects .

Since the gluino is expected to dacay dominantly via stop exchange, one has to take account of the Yukawa couplings of top and bottom squarks along with the gauge couplings. The relevant formulae are given ref. . We have used them to calculate the branching ratios of gluino decay. The channels of eq. (12) account for an overall BR of 80% for both cases. But in the higgsino LSP case a significant fraction of this $`(BR35\%)`$ corresponds to one of the $`W`$’s being off-shell due to the near degeneracy of $`\chi _1^\pm `$ and $`\chi _1^0`$. The resulting branching fractions of gluino-pair decay into the final states of our interest are shown in Table 2 for both the cases. In the gaugino LSP case (b) the final states containing $`4b4W2\chi _1^0\mathrm{}`$ have a $`BR60\%`$, while in the higgsino LSP case (a) the final states containing $`4b3W2\chi _1^0\mathrm{}`$ have a $`BR50\%`$ after taking into account the smaller channels not shown in Table 2. The presence of 3-4 on-shell $`W`$ bosons lead to distinctive signals in their leptonic decay channels, accompanied by multiple $`b`$-tags and a large missing-$`E_T`$ $`(E/_T)`$, carried away by the LSP pair. They provide a robust signature for the model at the LHC, with very little SM background, as we see below.

Using a parton level Monte Carlo routine we have computed the signal cross-sections in the isolated 1-$`l`$, 2-$`l`$, same sign 2-$`l`$ and 3-$`l`$ channels ($`l=e,\mu `$), accompanied by $`3`$ $`b`$-tags and $`E/_T`$. We have also computed the irreducible SM background in these channels from

$$gg(q\overline{q})t\overline{t}t\overline{t}$$
(18)
using the MADGRAPH program , with $`Q=M_t`$ as the QCD scale.

We have tried to simulate detector resolution by gaussian smearing of the jet and lepton energies

$$\mathrm{\Delta }E_j/E_j=0.6/\sqrt{E_j}+0.03,\mathrm{\Delta }E_l/E_l=0.15/\sqrt{E_l}+0.01.$$
(19)
The basic selection cuts are

$$p_T^j,p_T^l,E/_T>30\mathrm{GeV},|\eta _j|<3,|\eta _{l,b}|<2.5,$$
(20)
along with the jet-separation and lepton-isolation cuts

$$\mathrm{\Delta }R_{jj},\mathrm{\Delta }R_{lj}>0.4,$$
(21)
where $`(\mathrm{\Delta }R)^2=(\mathrm{\Delta }\varphi )^2+(\mathrm{\Delta }\eta )^2`$. We also require $`3`$ $`b`$-tags, assuming a tagging efficiency $`ϵ_b=0.5`$ per $`b`$-jet . For the 1-$`l`$ channel we require at least two pairs of accompanying jets with $`65\mathrm{GeV}<m_{jj}<95\mathrm{GeV}`$, to simulate two accompanying $`W`$ bosons. While having very little effect on the signal or the background from (18), it helps to suppress background processes like $`t\overline{t}b\overline{b}`$, which would otherwise be 7-8 times larger than the signal. For the same reason we require at least one pair of accompanying jets with 65 GeV $`<m_{jj}<95`$ GeV in the 2-$`l`$ channel, but not in the 2-$`l`$ $`SS`$ (same-sign dilepton) or the 3-$`l`$ channels.

Figs. 2 and 3 show the signal and the background cross-sections against the accompanying $`E/_T`$ for the 1-$`l`$, 2-$`l`$, 2-$`l`$ $`SS`$ and 3-$`l`$ channels for $`M_t=175`$ and 180 GeV respectively. Thanks to the accompanying LSP pair, the signal has a much harder $`E/_T`$ distribution than the background in each channel. Thus the signal can be effectively separated from the background by an accompanying $`E/_T`$ cut of 100-200 GeV. Such an $`E/_T`$ cut also suppresses other background processes like $`t\overline{t}b\overline{b}`$ and $`Wb\overline{b}b\overline{b}`$. Therefore the viability of the signature is primarily determined by the signal size. Table 3 lists the signal cross-sections in the four leptonic channels with $`3`$ $`b`$-tags and $`E/_T>100`$ GeV. Increasing the accompanying $`E/_T`$ cut to 200 GeV reduces the signal cross-section by only 15%. With the expected annual luminosity of $`100\mathrm{fb}^1`$ at the high luminosity run of LHC, one expects to see 30-50 signal events in the single-lepton and 10-20 events in the dilepton channel, with very little SM background. Thus one can unambiguously probe the minimal SUGRA model upto $`M_{1/2}=500`$ GeV and the largest allowed value of $`m_0`$.

Summary

We have considered a minimal SUGRA model with a large $`m_0=2`$ TeV, which requires no larger fine-tuning than $`m_0`$ of a few hundred GeV. It implies an inverted hierarchy, where the lighter stop has a significantly smaller mass than the other squarks and sleptons. Depending on the exact value of the top quark mass, the LSP can be either gaugino-like or higgsino-like. In either case the inverted hierarchy ensures a robust signature at LHC in the isolated 1-$`l`$, 2-$`l`$, same-sign 2-$`l`$ and 3-$`l`$ channels, accompanied by $`3`$ $`b`$-tags and a large $`E/_T`$. Using this signature one can unambiguously probe the model upto $`M_{1/2}=500`$ GeV and the largest possible value of $`m_0`$. An investigation of the signature of this model at the Tevatron collider upgrades is currently under progress.

We thank the organisers of WHEPP-6, where this project was started. We also thank Manuel Drees for many helpful communications. Amitava Datta and D.P. Roy acknowledge partial financial support from BRNS project, No. 37/4/97/R & D II.