Multiscale coarse graining of liquid-state systems

2005/09/29 by Sergei Izvekov, Gregory A. Voth · 655 citations
Chemistry · Materials Science · Physics and Astronomy · #Block Copolymer Self-Assembly #Chemical physics #Chemistry #Computational chemistry #Computer science #Electrostatics #Force field (fiction) #Granularity #Material Dynamics and Properties #Molecular dynamics #Physical chemistry #Physics #Representation (politics) #Statistical physics #Theoretical and Computational Physics #Virial theorem #Water model

paper · doi:10.1063/1.2038787

published in The Journal of Chemical Physics 123(13), 134105 (American Institute of Physics)

openalex publication_date 2005/09/29 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

A methodology is described to systematically derive coarse-grained (CG) force fields for molecular liquids from the underlying atomistic-scale forces. The coarse graining of an interparticle force field is accomplished by the application of a force-matching method to the trajectories and forces obtained from the atomistic trajectory and force data for the CG sites of the targeted system. The CG sites can be associated with the centers of mass of atomic groups because of the simplicity in the evaluation of forces acting on these sites from the atomistic data. The resulting system is called a multiscale coarse-grained (MS-CG) representation. The MS-CG method for liquids is applied here to water and methanol. For both liquids one-site and two-site CG representations without an explicit treatment of the long-ranged electrostatics have been derived. In addition, for water a two-site model having the explicit long-ranged electrostatics has been developed. To improve the thermodynamic properties (e.g., pressure and density) for the MS-CG models, the constraint for the instantaneous virial was included into the force-match procedure. The performance of the resulting models was evaluated against the underlying atomistic simulations and experiment. In contrast with existing approaches for coarse graining of liquid systems, the MS-CG approach is general, relies only on the interatomic interactions in the reference atomistic system.

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