The DOI matches its Crossref record; 69 of the 69 references it cites were found in a registry or an index.
Monte Carlo methods for phase equilibria of fluids
Abstract
This article presents an overview of Monte Carlo methods for simulations of the phase behaviour of fluids. The Gibbs ensemble method and histogram-reweighting Monte Carlo techniques are described in detail. The Gibbs ensemble method is based on simulations of two regions coupled via volume change and particle transfer moves so that the conditions for phase coexistence are satisfied in a statistical sense. Histogram-reweighting methods obtain the free energy of a system over a broad range of conditions from a small set of grand canonical Monte Carlo calculations. The histogram methods can produce highly accurate data, especially in the vicinity of critical points. Other methods described briefly include interfacial simulations, the NPT + test particle method, Gibbs-Duhem integration and pseudo-ensembles. Configurational-bias sampling techniques and expanded ensembles can be used for multisegment molecules to increase the efficiency of the simulations. The last section of the review covers applications to both model and realistic systems that have appeared since 1995.
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Computer Simulation of Liquids
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Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling
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Efficient estimation of free energy differences from Monte Carlo data
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Cited by
On the inner workings of Monte Carlo codes
Dubbeldam, D., Torres-Knoop, A., & Walton, K. S. (2013) · Molecular Simulation · doi:10.1080/08927022.2013.819102 · Cited by 422
Metadata
- Authors
- Panagiotopoulos, A. Z.
- Venue
- Journal of Physics: Condensed Matter
- Publisher
- IOP Publishing
- Published
- 1999-12-21
- Volume
- 12
- Issue
- 3
- Pages
- R25-R52
- ISSN
- 0953-8984 (ISSN-L)
- 1361-648X
- OpenAlex
- W2019145327
- Cited by
- 272
- References
- 69
- FWCI
- 7.71
- Type
- journal article
- Language
- en
- Open access
- closed
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