相关论文: Nonequilibrium free-energy calculation of phase-bo…
Jarzynski's identity for the free energy difference between two equilibrium states can be viewed as a special case of a more general procedure based on phase space mappings. Solving a system's equation of motion by approximate means…
In this work, we have developed a multiscale computational algorithm to couple finite element method with an open source molecular dynamics code --- the Large scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) --- to perform…
The pressure and internal energy of an ultracold plasma in a state of quasi-equilibrium are evaluated using classical molecular dynamics simulations. Coulomb collapse is avoided by modeling electron-ion interactions using an attractive…
We present a 5-phase equation of state (EOS) for elemental carbon. The phases considered are: diamond, BC8, simple-cubic, simple-hexagonal, and the liquid/plasma state. The solid phase free energies are constrained by density functional…
A new molecular simulation method for the calculation of vapour-liquid equilibria of mixtures is presented. In this method, the independent thermodynamic variables are temperature and liquid composition. In the first step, one isobaric…
There are several approaches to describe flows with particles e.g. Lattice-Gas Automata (LGA), Lattice-Boltzmann method (LBM) or smoothed particle hydrodynamics (SPH). These approaches do not use fixed grids on which the Navier-Stokes…
Using Maxwell's equal area law, we discuss the phase transition of higher dimensional charged topological dilaton AdS black holes with a nonlinear source. The coexisting region of the two phases is found and we depict the coexistence region…
Studies in atomic-scale modeling of surface phase equilibria often focus on temperatures near zero Kelvin due to the challenges in calculating the free energy of surfaces at finite temperatures. The Bayesian-inference-based nested sampling…
We study interfaces with periodic boundary conditions in the low temperature phase of the improved Blume-Capel model on the simple cubic lattice. The interface free energy is defined by the difference of the free energy of a system with…
Introduction Cold atomic gases in optical lattices are emerging as excellent laboratories for testing models of strongly interacting particles in condensed matter physics. Currently, one of the major open questions is how to obtain the…
We consider the system of particles on a finite interval with pair-wise nearest neighbours interaction and external force. This model was introduced by Malyshev to study the flow of charged particles on a rigorous mathematical level. It is…
We report a novel multi-scale simulation methodology to quantitatively predict the thermodynamic behaviour of polymer mixtures, that exhibit phases with broken orientational symmetry. Our system consists of a binary mixture of oligomers and…
We introduce and implement a Monte Carlo scheme to study the equilibrium statistics of polymers in the globular phase. It is based on a model of "interacting elastic lattice polymers" and allows a sufficiently good sampling of long and…
The Widom-Rowlinson model is an equilibrium model for point particles in Euclidean space. It has a repulsive interaction between particles of different colors, and shows a phase-transition at high intensity. Natural versions of the model…
The extraction of decay parameters using lattice techniques is a computationally expensive task, requiring several volumes and group irreps to relate the spectrum on a lattice simulation to the infinite volume scattering. In this project we…
Recent developments in statistical mechanics have allowed the estimation of equilibrium free energies from the statistics of work measurements during processes that drive the system out of equilibrium. Here a different class of processes is…
The determination of liquid phase equilibria plays an important role in chemical process simulation. This work presents a generalization of an approach called the convex envelope method (CEM), which constructs all liquid phase equilibria…
We show how to achieve lattice-spacing independent results in numerical simulations of finite-temperature stochastic scalar field theories. We generalize the previous approach of hep-lat/9607026 by obtaining results which are independent of…
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…
We develop a method to fit high-temperature Gibbs free energy data for the development of interatomic potentials for atomic systems. The approach is based on Hamiltonian thermodynamic integration, enabling the identification of suitable…