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Cited by 221

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Multiscale Coarse-Graining and Structural Correlations: Connections to Liquid-State Theory

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Noid, W. G., Chu, Jhih-Wei, Ayton, Gary S., Voth, Gregory A.·2007·The Journal of Physical Chemistry B
DOI 10.1021/jp068549t
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Abstract

A statistical mechanical framework elucidates the significance of structural correlations between coarse-grained (CG) sites in the multiscale coarse-graining (MS-CG) method (Izvekov, S.; Voth, G. A. J. Phys. Chem. B 2005, 109, 2469; J. Chem. Phys. 2005, 123, 134105). If no approximations are made, then the MS-CG method yields a many-body multidimensional potential of mean force describing the interactions between CG sites. However, numerical applications of the MS-CG method typically employ a set of pair potentials to describe nonbonded interactions. The analogy between coarse-graining and the inverse problem of liquid-state theory clarifies the general significance of three-particle correlations for the development of such CG pair potentials. It is demonstrated that the MS-CG methodology incorporates critical three-body correlation effects and that, for isotropic homogeneous systems evolving under a central pair potential, the MS-CG equations are a discretized representation of the well-known Yvon-Born-Green equation. Numerical calculations validate the theory and illustrate the role of these structural correlations in the MS-CG method.

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Cited by

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Metadata

Authors
Noid, W. G., Chu, J.-W., Ayton, G. S., & Voth, G. A.
Venue
The Journal of Physical Chemistry B
Publisher
American Chemical Society (ACS)
Published
2007-03-30
Volume
111
Issue
16
Pages
4116-4127
ISSN
  • 1520-5207 (ISSN-L)
  • 1520-6106
DOI
10.1021/jp068549t
OpenAlex
W1997073285
Cited by
221
References
3
FWCI
12.57
Type
journal article
Language
en
Open access
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