Related papers: Grand canonical simulation of phase behaviour in h…
A Grand-canonical Monte-Carlo simulation method extended to simulate a mixture of salts is presented. Due to charge neutrality requirement of electrolyte solutions, ions must be added to or removed from the system in groups. This leads to…
Using Monte-Carlo simulation and mean field calculations, we study the liquid-vapour phase diagram of a square well binary fluid mixture as a function of a parameter $\delta$ measuring the relative strength of interactions between particles…
The statistical mechanics of phase transitions in dense systems of polydisperse particles presents distinctive challenges to computer simulation and analytical theory alike. The core difficulty, namely dealing correctly with particle size…
It is found experimentally that the coexistence region of a vapor-liquid system or a binary mixture is substantially narrowed when the fluid is confined in a aerogel with a high degree of porosity (e.g. of the order of 95% to 99%). A…
We develop a lattice-based Monte Carlo simulation method for charged mixtures capable of treating dielectric heterogeneities. Using this method, we study oil-water mixtures containing an antagonistic salt, with hydrophilic cations and…
We propose a model to study symmetric binary fluids, based in the mesoscopic molecular simulation technique known as multiparticle collision, where space and state variables are continuous while time is discrete. We include a repulsion rule…
Employing a classical density-functional description of liquid environments, we introduce a rigorous method for the diffusion quantum Monte Carlo calculation of free energies and thermodynamic averages of solvated systems that requires…
Relying on the recently proposed multicanonical algorithm, we present a numerical simulation of the first order phase transition in the 2d 10-state Potts model on lattices up to sizes $100\times100$. It is demonstrated that the new…
The equilibrium density distribution and thermodynamic properties of a Lennard-Jones fluid confined to nano-sized spherical cavities at constant chemical potential was determined using Monte Carlo simulations. The results describe both a…
Results for transport properties, in conjunction with phase behavior and thermodynamics, are presented at the criticality of a binary Lennard-Jones fluid from Monte Carlo and molecular dynamics simulations. Evidence for much stronger…
Zero- and two-dimensional crystal defects form in open statistical ensembles, such as the grand canonical, that are usually inaccessible with conventional simulation techniques. This longstanding challenge is overcome with a new Hamiltonian…
Many experimentally-accessible, finite-sized interacting quantum systems are most appropriately described by the canonical ensemble of statistical mechanics. Conventional numerical simulation methods either approximate them as being coupled…
A Metropolis Monte Carlo algorithm is given for the case of a complex phase space weight, which applies generally in quantum statistical mechanics. Computer simulations using Lennard-Jones $^4$He near the $\lambda$-transition, including an…
In recent years the statistical mechanics of non-spherical molecules, such as polypeptide chains and protein molecules, has garnered considerable attention as their phase behavior has important scientific and health implications. One…
We propose a new Monte Carlo scheme to study the late-time dynamics of a 2-dim hard sphere fluid, modeled by a tethered network of hard spheres. Fluidity is simulated by breaking and reattaching the flexible tethers. We study the diffusion…
In this work a replica exchange Monte Carlo scheme which considers an extended isobaric-isothermal ensemble with respect to pressure is applied to study hard spheres (HS). The idea behind the proposal is expanding volume instead of…
The effects of (in)homogeneity and size on the phase diagram of Lennard-Jones fluids are investigated. It is shown that standard multifragmentation scenarios (finite equilibrated systems with conserved center of mass position and momentum)…
The thermodynamics and microstructure of confined fluids with small particle number are best described using the canonical ensemble. However, practical calculations can usually only be performed in the grand-canonical ensemble, which can…
We introduce a Monte-Carlo method that allows for the simulation of a polymeric phase containing a weak polyelectrolyte, which is coupled to a reservoir at a fixed pH, salt concentration and total concentration of a weak polyprotic acid.…
Artifacts arise in the simulations of electrolytes using periodic boundary conditions (PBC). We show the origin of these artifacts are the periodic image charges and the constraint of charge neutrality inside the simulation box, both of…