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A dynamic Monte Carlo method suitable for molecular simulations (1992)

Kotelyanskii, Michael J. ; Suter, Ulrich W.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 96 (1992), S. 5383-5388

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: A dynamic Monte Carlo (MC) method for simulations has been presented which is similar to the well-known Brownian dynamics method, but is suitable for many systems and can readily be adopted to isobaric simulations. This dynamic MC has been applied to several systems and shows similar accuracy and improved efficiency compared with routine methods. It samples configuration space approximately according to the equilibrium probability density and is applicable to NPT simulations of rather complex systems, also with rigid constraints.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.462723

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Gibbs-Ensemble Molecular Dynamics: A New Method for Simulations Involving Particle Exchange (1996)

Hentschke, Reinhard ; Bast, Tim ; Aydt, Ewald ; [et al.]

Springer

Journal of molecular modeling 2 (1996), S. 319-326

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ISSN: 0948-5023

Keywords: Gibbs-Ensemble MD ; Monte Carlo ; Particle exchange ; Adsorption

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract We discuss a novel simulation method suitable for simulating phenomena involving particle exchange. The method is a molecular dynamics version of the Gibbs-Ensemble Monte Carlo technique, which has been developed some years ago for the direct simulation of phase equilibria in fluid systems. The idea is to have two separate simulation boxes, which can exchange particles or molecules in a thermodynamically consistent fashion. We discuss the general idea of the Gibbs-Ensemble Molecular Dynamics technique and present examples for different simple atomic and molecular fluids. Specifically we will discuss Gibbs-Ensemble Molecular Dynamics simulations of gas-liquid and liquid-solid equilibria in Lennard-Jones systems and in hexane as well as an application of the method to adsorption.