Determination of Three Body Correlations in Simple Liquids by RMC Modelling of Diffraction Data. I. Theoretical Tests
作者:
R.L. McGreevy,
M.A. Howe,
期刊:
Physics and Chemistry of Liquids
(Taylor Available online 1991)
卷期:
Volume 24,
issue 1-2
页码: 1-12
ISSN:0031-9104
年代: 1991
DOI:10.1080/00319109108030643
出版商: Taylor & Francis Group
关键词: Reverse Monte Carlo method;pairwise additive potentials
数据来源: Taylor
摘要:
In theory all the information regarding the three dimensional structure of a liquid is contained in the pair distribution functiong(r)or, equivalently, the structure factorA(Q), for a system with purely pairwise additive potentials. RMC is a method for modelling the structures of disordered systems based on the experimentally measured structure factor(s). We have performed some theoretical tests of the method, using input data calculated from simulations for various systems, which show that RMC does indeed work successfully if the potentials are pairwise additive. In cases where they are not then the imposition of constraints, e.g. modelling molecular systems with molecules rather than atoms, can enable the three dimensional structure to be determined. When the potentials are very complex, which usually makes the problem unsuitable for MC or MD simulations, RMC with constraints is still a valuable way of distinguishing between various structural possibilities.
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