Diagram of vapor-liquid equilibria for n -pentane using hybrid Gibbs ensemble Monte Carlo simulation

Gibbs ensemble simulation of liquid-vapor equilibrium in quantum neon

Advanced Statistical Mechanics GIBBS ENSEMBLE MONTE CARLO SIMULATIONS FOR LENNARD-JONESIUM Summary Write a program to simulate Lennard-Jonesium in the Gibbs-ensemble. Determine the vapor-liquid

The Gibbs phase coexistence rule states that two connected phases are in equilibrium when they are characterized by the same pressure, temperature, and chemical potential (of all species). It is one of the most important goals of computer simulation to understand and predict phase equilibria. Until recently, however, the determination of phase equilibria by simulation was a tedious task and, in...

Prediction of Vapor-Liquid Equilibria Using CEOS /GE Models

The present study investigates the use of different GE mixing rules in cubic equations of state for prediction of phase behavior of multicomponent hydrocarbon systems. To predict VLE data in multicomponent symmetric and asymmetric mixtures such as systems that contain light gases (nitrogen, carbon dioxide, etc.) and heavy hydrocarbons, the SRK equation of state has been combined with excess Gib...

GPU-accelerated Gibbs ensemble Monte Carlo simulations of Lennard-Jonesium

This work describes an implementation of canonical and Gibbs ensemble Monte Carlo simulations on graphics processing units (GPUs). The pair-wise energy calculations, which consume the majority of the computational effort, are parallelized using the energetic decomposition algorithm. While energetic decomposition is relatively inefficient for traditional CPU-bound codes, the algorithm is ideally...

Toward a Monte Carlo program for simulating vapor-liquid phase equilibria from first principles

Efficient Monte Carlo algorithms are combined with the Quickstep energy routines of CP2K to develop a program that allows for Monte Carlo simulations in the canonical, isobaric-isothermal, and Gibbs ensembles using a first principles description of the physical system. Configurational-bias Monte Carlo techniques and pre-biasing using an inexpensive approximate potential are employed to increase...