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We describe the results of object kinetic Monte Carlo (OKMC) simulations of the annealing of primary cascade damage in bulk tungsten using a comprehensive database of cascades obtained from molecular dynamics [1] as a function of primary…
We present the results of a series of calculations studying the collapse of molecular cloud cores performed using a three-dimensional smoothed particle hydr odynamics code with radiative transfer in the flux-limited diffusion approximation.…
Using very long molecular dynamics simulation runs, temperature protocols spanning up to five orders of magnitude in time-scales are performed to investigate thermally activated structural relaxation in a model amorphous solid. The…
A theoretical model of vapor-liquid phase transition in a system of charged hard cores of different diameters is suggested (with the parameters of the transition obtained in a number of studies using the Monte Carlo method). The model is…
Using exact enumeration methods and Monte Carlo simulations we study the phase diagram relative to the conformational transitions of a two dimensional diblock copolymer. The polymer is made of two homogeneous strands of monomers of…
The latest trend in studies of modern electronically and/or optically active materials is to provoke phase transformations induced by high electric fields or by short (femtosecond) powerful optical pulses. The systems of choice are…
Randomly crosslinked macromolecules undergo a liquid-to-amorphous solid phase transition at a critical crosslink concentration. This transition has two main signatures: the random localization of a fraction of the monomers and the emergence…
In a system of interacting thin rigid rods of equal length $2 \ell$ on a two-dimensional grid of lattice spacing $a$, we show that there are multiple phase transitions as the coupling strength $\kappa=\ell/a$ and the temperature are varied.…
The dynamics of a polydisperse model glassformer are investigated by augmenting molecular dynamics (MD) simulation with swap Monte Carlo (SMC). Three variants of the SMC algorithm are analyzed with regard to convergence and performance. We…
We present a Monte Carlo simulation study of the phase behavior of two-dimensional classical particles repelling each other through an isotropic Gaussian potential. As in the analogous three-dimensional case, a reentrant-melting transition…
Using Monte Carlo simulations, we investigate the structural characteristics of an interacting hard sphere system with shifted charge to elucidate the effect of the non-centrosymmetric interaction on its phase behavior. Two different phase…
It is difficult to derive the solid--fluid transition from microscopic models. We introduce particle systems whose potentials do not decay with distance and calculate their partition function exactly using a method similar to that for…
I study the buckling transition under compression of a two-dimensional, hexagonal, regular elastic honeycomb. Under isotropic compression, the system buckles to a configuration consisting of a unit cell containing four of the original…
Emission line profiles of tracer molecule H$_2$CO 140 GHz transition from gravitational core collapsing clouds in the dynamic process of forming protostars are calculated, using a simple ray-tracing radiative transfer model. Three…
We follow the structural transformation in solid C$_{70}$ from the high temperature hcp to a low temperature monoclinic phase using x-ray diffraction studies at controlled cooling-rates from 0.0033 to 0.42 K/min. Rapid cooling of the sample…
In this mini-review we summarize the progress of modeling, simulation and analysis of shock responses of heterogeneous materials in our group in recent years. The basic methodology is as below. We first decompose the problem into different…
Using a simple analytic approach, we study the universal properties of second-order phase transition in holographic superconductor models. We explore a general model in arbitrary dimensions in which the condensation occurs via the…
A coarsened model for a binary system with limited miscibility of components is proposed; the system is described in terms of structural states in small parts of the material. The material is assumed to have two alternative types of…
Simulations of nematic-isotropic transition of liquid crystals in two dimensions are performed using an O(2) vector model characterised by non linear nearest neighbour spin interaction governed by the fourth Legendre polynomial $P\_4$. The…
The coil-globule transition has been studied for A-B copolymer chains both by means of lattice Monte Carlo simulations using bond fluctuation algorithm and by a numerical self-consistent field method. Copolymer chains of fixed length with A…