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Reverse Monte Carlo Simulation: A New Technique for the Determination of Disordered Structures
Abstract
We have developed a new technique, based on the standard Monte Carlo simulation method with Markov chain sampling, in which a set of three dimensional particle configurations are generated that are consistent with the experimentally measured structure factor. A(Q), and radial distribution function, g(r), of a liquid or other disordered system. Consistency is determined by a standard χ2 test using the experimental errors. No input potential is required, we present initial results for liquid argon. Since the technique can work directly from the structure factor it promises to be useful for modelling the structures of glasses or amorphous materials. It also has other advantages in multicomponent systems and as a tool for experimental data analysis.
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Citations
Cited by
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Reith, D., Pütz, M., & Müller‐Plathe, F. (2003) · Journal of Computational Chemistry · doi:10.1002/jcc.10307 · Cited by 1,314
Simulating water with rigid non-polarizable models: a general perspective
Vega, C., & Abascal, J. L. F. (2011) · Physical Chemistry Chemical Physics · doi:10.1039/c1cp22168j · Cited by 991
Perspective: Coarse-grained models for biomolecular systems
Noid, W. G. (2013) · The Journal of Chemical Physics · doi:10.1063/1.4818908 · Cited by 893
Lyubartsev, A. P., & Laaksonen, A. (1995) · Physical Review E · doi:10.1103/physreve.52.3730 · Cited by 852
RMCProfile: reverse Monte Carlo for polycrystalline materials
Tucker, M. G., Keen, D. A., Dove, M. T., Goodwin, A. L., & Hui, Q. (2007) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/19/33/335218 · Cited by 527
Metadata
- Authors
- McGreevy, R. L., & Pusztai, L.
- Venue
- Molecular Simulation
- Publisher
- Informa UK Limited
- Published
- 1988-12
- Volume
- 1
- Issue
- 6
- Pages
- 359-367
- ISSN
- 0892-7022 (ISSN-L)
- 1029-0435
- OpenAlex
- W2009518777
- Cited by
- 1,678
- References
- 0
- FWCI
- 9.89
- Type
- journal article
- Language
- en
- Open access
- closed
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- McGreevy, R. L., & Pusztai, L. (1988). Reverse Monte Carlo Simulation: A New Technique for the Determination of Disordered Structures. Molecular Simulation. https://doi.org/10.1080/08927028808080958
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