Parallel Gibbs-ensemble simulations

Pseudo-ensemble simulations and Gibbs–Duhem integrations for polymers

Pseudo-ensemble simulations and Gibbs–Duhem integrations are formulated within the framework of the expanded grand canonical ensemble. Pseudo-isobaric–isothermal simulations are proposed in which volume moves are replaced by fluctuations in the number of molecular segments. For large systems of dense athermal polymers, this pseudo-isobaric–isothermal method is shown to achieve mechanical equili...

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...

Gibbs Ensemble Techniques

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...

Coexistence Densities of Methane and Propane by Canonical Molecular Dynamics and Gibbs Ensemble Monte Carlo Simulations

We present preliminary canonical molecular dynamics (MD) and Gibbs ensemble Monte Carlo (GEMC) results for the vapour–liquid orthobaric densities of methane and propane. Computational advantages and drawbacks of both simulation methods are discussed and future work is outlined on the application of these techniques to the calculation of transport and interfacial properties. n-Alkanes are descri...