Molecular-Dynamics Simulation of a Glassy Polymer Melt: Incoherent Scattering Function

We present simulation results for a model polymer melt, consisting of short, nonentangled chains, in the supercooled state. The analysis focuses on the monomer dynamics, which is monitored by the incoherent intermediate scattering function. The scattering function is recorded over six decades in time and for many different wave-vectors. The lowest temperatures studied are slightly above the critical temperature of mode-coupling theory (MCT), which was determined from a quantitative analysis of the beta- and alpha-relaxations. We find evidence for the space-time factorization theorem in the beta-relaxation regime, and for the time-temperature superposition principle in the alpha-regime, if the temperature is not too close to the critical temperature. The wave-vector dependence of the nonergodicity parameter, of the critical amplitude, and the alpha-relaxation time are in qualitative agreement with calculations for hard spheres. For wave-vectors larger than the maximum of the structure factor the alpha-relaxation time already agrees fairly well with the asymptotic MCT-prediction. The behavior of the relaxation time at small wave-vectors can be rationalized by the validity of the Gaussian approximation and the value of the Kohlrausch stretching exponent.Comment: 23 pages of REVTeX, 13 PostScript figures, submitted to Phys. Rev.

A Monte Carlo study of surface critical phenomena: The special point

We study the special point in the phase diagram of a semi-infinite system, where the bulk transition is in the three-dimensional Ising universality class. To this end we perform a finite size scaling study of the improved Blume-Capel model on the simple cubic lattice with two different types of surface interactions. In order to check for the effect of leading bulk corrections we have also simulated the spin-1/2 Ising model on the simple cubic lattice. We have accurately estimated the surface enhancement coupling at the special point of these models. We find $y_{t_s}=0.718(2)$ and $y_{h_s}=1.6465(6)$ for the surface renormalization group exponents of the special transitions. These results are compared with previous ones obtained by using field theoretic methods and Monte Carlo simulations of the spin-1/2 Ising model. Furthermore we study the behaviour of the surface transition near the special point and finally we discuss films with special boundary conditions at one surface and fixed ones at the other.Comment: 21 pages, 2 figures. figure 1 replaced, various typos correcte

Kinetics of Phase Separation in Thin Films: Simulations for the Diffusive Case

We study the diffusion-driven kinetics of phase separation of a symmetric binary mixture (AB), confined in a thin-film geometry between two parallel walls. We consider cases where (a) both walls preferentially attract the same component (A), and (b) one wall attracts A and the other wall attracts B (with the same strength). We focus on the interplay of phase separation and wetting at the walls, which is referred to as {\it surface-directed spinodal decomposition} (SDSD). The formation of SDSD waves at the two surfaces, with wave-vectors oriented perpendicular to them, often results in a metastable layered state (also referred to as ``stratified morphology''). This state is reminiscent of the situation where the thin film is still in the one-phase region but the surfaces are completely wet, and hence coated with thick wetting layers. This metastable state decays by spinodal fluctuations and crosses over to an asymptotic growth regime characterized by the lateral coarsening of pancake-like domains. These pancakes may or may not be coated by precursors of wetting layers. We use Langevin simulations to study this crossover and the growth kinetics in the asymptotic coarsening regime.Comment: 39 pages, 19 figures, submitted to Phys.Rev.

Spin transport in magnetic multilayers

We study by extensive Monte Carlo simulations the transport of itinerant spins travelling inside a multilayer composed of three ferromagnetic films antiferromagnetically coupled to each other in a sandwich structure. The two exterior films interact with the middle one through non magnetic spacers. The spin model is the Ising one and the in-plane transport is considered. Various interactions are taken into account. We show that the current of the itinerant spins going through this system depends strongly on the magnetic ordering of the multilayer: at temperatures $T$ below (above) the transition temperature $T_c$, a strong (weak) current is observed. This results in a strong jump of the resistance across $T_c$. Moreover, we observe an anomalous variation, namely a peak, of the spin current in the critical region just above $T_c$. We show that this peak is due to the formation of domains in the temperature region between the low-$T$ ordered phase and the true paramagnetic disordered phase. The existence of such domains is known in the theory of critical phenomena. The behavior of the resistance obtained here is compared to a recent experiment. An excellent agreement with our physical interpretation is observed. We also show and discuss effects of various physical parameters entering our model such as interaction range, strength of electric and magnetic fields and magnetic film and non magnetic spacer thicknesses.Comment: 8 pages, 17 figures, submitted to J. Phys.: Cond Matte

Orthorhombic Phase of Crystalline Polyethylene: A Monte Carlo Study

In this paper we present a classical Monte Carlo simulation of the orthorhombic phase of crystalline polyethylene, using an explicit atom force field with unconstrained bond lengths and angles and periodic boundary conditions. We used a recently developed algorithm which apart from standard Metropolis local moves employs also global moves consisting of displacements of the center of mass of the whole chains in all three spatial directions as well as rotations of the chains around an axis parallel to the crystallographic c-direction. Our simulations are performed in the NpT ensemble, at zero pressure, and extend over the whole range of temperatures in which the orthorhombic phase is experimentally known to be stable (10 - 450 K). In order to investigate the finite-size effects in this extremely anisotropic crystal, we used different system sizes and different chain lengths, ranging from C_12 to C_96 chains, the total number of atoms in the super-cell being between 432 and 3456. We show here the results for structural parameters, such as the orthorhombic cell parameters a,b,c, and the setting angle of the chains, as well as internal parameters of the chains, such as the bond lengths and angles. Among thermodynamic quantities, we present results for thermal expansion coefficients, elastic constants and specific heat. We discuss the temperature dependence of the measured quantities as well as the related finite-size effects. In case of lattice parameters and thermal expansion coefficients, we compare our results to those obtained from other theoretical approaches as well as to some available experimental data. We also suggest some possible ways of extending this study.Comment: 27 pages, RevTex, 24 figures, submitted to Journal of Chemical Physic

Monte Carlo simulations reveal the straightening up of an end-grafted flexible chain with a rigid side chain

We have studied the conformational properties of a flexible end-grafted chain (length $N$) with a rigid side chain (length $S$) by means of Monte Carlo simulations. Depending on the lengths $N$ and $S$ and the branching site, $b$, we observe a considerable straightening of the flexible backbone as quantified via the gyration tensor. For $b=N$, i.e. when attaching the side chain to the free end of the flexible backbone, the effect was strongest

Finite-size scaling at the dynamical transition of the mean-field 10-state Potts glass

We use Monte Carlo simulations to study the static and dynamical properties of a Potts glass with infinite range Gaussian distributed exchange interactions for a broad range of temperature and system size up to N=2560 spins. The results are compatible with a critical divergence of the relaxation time tau at the theoretically predicted dynamical transition temperature T_D, tau \propto (T-T_D)^{-\Delta} with Delta \approx 2. For finite N a further power law at T=T_D is found, tau(T=T_D) \propto N^{z^\star} with z^\star \approx 1.5 and for T>T_D dynamical finite-size scaling seems to hold. The order parameter distribution P(q) is qualitatively compatible with the scenario of a first order glass transition as predicted from one-step replica symmetry breaking schemes.Comment: 8 pages of Latex, 4 figure