Search results for "Statistical physics"

Critical wetting with short-range forces: Is mean-field theory valid?

1986

Atomistic modeling of materials properties by Monte Carlo Simulation

1992

In order to optimize materials properties, in many cases a deeper understanding of the relationship between the chemical-atomistic structure and the physical properties of the solid and fluid phases of the material is necessary. Monte Carlo simulation is a tool that allows the reliable calculation of thermodynamic properties of strongly interacting many-body condensed matter systems. Given a model of effective interatomic or intermolecular interactions (drawn either from quantum-chemical-type interactions or from analysis of suitable experimental data), macroscopic bulk properties of a material can be simulated, as well as interfacial phenomena and certain kinds of slow dynamic processes (o…

Two-Dimensional Melting Approached via Finite-Size Scaling of Bond-Orientational Order

1994

Relying on Monte Carlo simulations, we investigate the hard-disk melting transition. The finite-size scaled values of the bond-orientational order parameter moments are obtained with the block analysis technique. The behaviour of Binder's cumulant and the susceptibility favour an interpretation in terms of a first-order transition.

Nucleation in suspensions of anisotropic colloids

2005

We report Monte Carlo studies of liquid crystal nucleation in two types of anisotropic colloidal systems: hard rods and hard ellipsoids. In both cases we find that nucleation pathways differ strongly from the pathways in systems of spherical particles. Short hard rods show an effect of self-poisoning. This part of the article is based on a previous publication [T. Schilling, D. Frenkel, Self-poisoning of crystal nuclei in hard-rod liquids, Phys. Rev. Lett. 92 (2004) 085505]. When a crystallite forms, its surfaces are covered preferentially by rods which align perpendicular to the surface. Therefore subsequent growth is stunted. Hard, almost spherical ellipsoids can be compressed to very hig…

Molecular Dynamics Simulations

2003

A tutorial introduction to the technique of Molecular Dynamics (MD) is given, and some characteristic examples of applications are described. The purpose and scope of these simulations and the relation to other simulation methods is discussed, and the basic MD algorithms are described. The sampling of intensive variables (temperature T, pressure p) in runs carried out in the microcanonical (NVE) ensemble (N= particle number, V = volume, E = energy) is discussed, as well as the realization of other ensembles (e.g. the NVT ensemble). For a typical application example, molten SiO2, the estimation of various transport coefficients (self-diffusion constants, viscosity, thermal conductivity) is d…

Monte Carlo simulation in polymer physics: Some recent developments

1991

The computer simulation of macromolecular materials has to deal with phenomena on length scales from 1A to 100A, as well as with time scales ranging over many orders of magnitude, and thus still presents a challenge. With suitably coarse-grained models which disregard detailed information on chemical structure nevertheless collective phenomena can be described, such as unmixing of polymer blends, mesophase ordering of block-copolymer melts, “blob formation” in semidilute solutions, etc. Simulations of such models provide a sensitive test of approximate theories and give valuable hints for experiments.

Monte Carlo modelling of the polymer glass transition

1993

We are proposing a lattice model with chemical input for the computer modelling of the polymer glass transition. The chemical input information is obtained by a coarse graining procedure applied to a microscopic model with full chemical detail. We use this information on Bisphenol-A-Polycarbonate to predict it's Vogel-Fulcher temperature out of a dynamic Monte Carlo Simulation. The microscopic structure of the lattice model is that of a genuine amorphous material, and the structural relaxation obeys the time temperature superposition.

Monte Carlo analysis of polymer translocation with deterministic and noisy electric fields

2012

AbstractPolymer translocation through the nanochannel is studied by means of a Monte Carlo approach, in the presence of a static or oscillating external electric voltage. The polymer is described as a chain molecule according to the two-dimensional “bond fluctuation model”. It moves through a piecewise linear channel, which mimics a nanopore in a biological membrane. The monomers of the chain interact with the walls of the channel, modelled as a reflecting barrier. We analyze the polymer dynamics, concentrating on the translocation time through the channel, when an external electric field is applied. By introducing a source of coloured noise, we analyze the effect of correlated random fluct…

Coarsened Lattice Model for Random Granular Systems

1998

In random systems consisting of grains with size distributions the transport properties are difficult to explore by network models. However, the concentration dependence of effective conductivity and its critical properties can be considered within coarsened lattice model proposed that takes into account information from experimentally known size histograms. For certain classes of size distributions the specific local arrangements of grains can induce either symmetrical or unsymmetrical critical behaviour at two threshold concentrations. Using histogram related parameters the non-monotonic behaviour of the conductor-insulator and conductor-superconductor threshold is demonstrated.

New time-dependent Monte Carlo algorithm designed to model three-phase batch reactor processes: applications on 2,4-dinitro-toluene hydrogenation on …

2003

Abstract The hydrogenation of 2,4-dinitro-toluene on a Pd/C catalyst was employed as a test reaction to simulate, by the time-dependent Monte Carlo method, processes occurring in a three-phase batch reactor working at isobar and isotherm conditions. A new time-dependent Monte Carlo algorithm, including an original subroutine useful to reduce the time of the simulations, was developed and implemented in Fortran language. The paper describes the flowchart of the code together with the main technical details and the involved physical and chemical models. Computational characteristics, such as the simulated time to reach surface steady state conditions and the effects of the catalyst morphology…