Related papers: Microcanonical ensemble simulation method applied …
We use molecular dynamics simulations to test integral equation theory predictions for the structure of fluids of spherical particles with eight different piecewise-constant pair interaction forms comprising a hard core and a combination of…
The atomic-scale response of inhomogeneous fluids at interfaces and surrounding solute particles plays a critical role in governing chemical, electrochemical and biological processes at such interfaces. Classical molecular dynamics…
The investigation of phase coexistence in systems with multi-component order parameters in finite systems is discussed, and as a generic example, Monte Carlo simulations of the two-dimensional q-state Potts model (q=30) on LxL square…
We implemented a parallel version of the multicanonical algorithm and applied it to a variety of systems with phase transitions of first and second order. The parallelization relies on independent equilibrium simulations that only…
In this paper, we consider mathematical modeling and numerical simulation of non-isothermal compressible multi-component diffuse-interface two-phase flows with realistic equations of state. A general model with general reference velocity is…
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…
We study the structural and thermodynamic properties of a model of point particles interacting by means of a Gaussian pair potential first introduced by Stillinger [Stillinger F H 1976 J. Chem. Phys. 65, 3968]. By employing integral…
We describe a technique for constraining macroscopic fluctuations in thermodynamic variables well-suited for Monte Carlo (MC) simulations of multiphase equilibria. In particular for multicomponent systems this amounts to a statistical…
In biomolecular systems (especially all-atom models) with many degrees of freedom such as proteins and nucleic acids, there exist an astronomically large number of local-minimum-energy states. Conventional simulations in the canonical…
Recently, the full version of the Eigenstate Thermalization Hypothesis (ETH) has been systematized using Free Probability. In this paper, we present a detailed discussion of the Free Cumulants approach to many-body dynamics within the…
The site-diluted Ising model has been investigated using an improved microcanonical algorithm from Creutz Cellular Automaton. For a microcanonical algorithm, the basic problem is to estimate the correct temperatures using average values of…
Monte Carlo simulations using entropic sampling to estimate the number of configurations of a given energy are a valuable alternative to traditional methods. We introduce {\it tomographic} entropic sampling, a scheme which uses multiple…
We successfully extend a multiscale simulation (MSS) method to nonisothermal well-entangled polymer melt flows between two coaxial cylinders. In the multiscale simulation, the macroscopic flow system is connected to a number of microscopic…
We review and discuss recent advances in the simulation of bulk critical phenomena in model fluids. In particular we emphasise the extensions to finite-size scaling theory needed to cope with the lack of symmetry between coexisting fluid…
An analytical description of polymer melts and their mixtures as liquids of interacting soft colloidal particles is obtained from liquid-state theory. The derived center-of-mass pair correlation functions with no adjustable parameters…
Semiclassical instanton theory is a form of quantum transition-state theory which can be applied to computing thermal reaction rates for complex molecular systems including quantum tunneling effects. There have been a number of attempts to…
The anisotropic quantum Heisenberg model with Curie-Weiss-type interactions is studied analytically in several variants of the microcanonical ensemble. (Non)equivalence of microcanonical and canonical ensembles is investigated by studying…
A previously-developed hybrid particle-continuum method [J. B. Bell, A. Garcia and S. A. Williams, SIAM Multiscale Modeling and Simulation, 6:1256-1280, 2008] is generalized to dense fluids and two and three dimensional flows. The scheme…
Integrated tempering sampling (ITS) method is an approach to enhance the sampling over a broad range of energies and temperatures in computer simulations. In this paper, a new version of integrated tempering sampling method is proposed. In…
Recently there have been significant theoretical advances in our understanding of liquids and dense supercritical fluids based on their ability to support high frequency transverse (shear) waves. Here, we have constructed a new computer…