Dissipative particle dynamics with an effective pair potential from integral equation theory of molecular liquids

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DOIResolve DOI: http://doi.org/10.1021/jp503981p
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TypeArticle
Journal titleJournal of Physical Chemistry B
ISSN1520-6106
Volume118
Issue41
Pages1203412049; # of pages: 16
SubjectDissipative particle dynamics; Effective pair potentials; Integral-equation theory; Molecular liquids
AbstractWe present a method of DPD simulation based on a coarse-grained effective pair potential obtained from the DRISM-KH molecular theory of solvation. The theory is first used to calculate the radial distribution functions of all-atom solute monomers in all-atom solvent and then to invert them into an effective pair potential between coarse-grained beads such that their fluid without solvent accounts for molecular specificities and solvation effects in the all-atom system. Bonded interactions are sampled in relatively short MD of the all-atom system and modeled with best multi-Gaussian fit. Replacing the heuristically defined conservative force potential in DPD, the coarse-grained effective pair potential is free from the artificial restrictions on potential range and shape and on equal volume of solute and solvent blobs inherent in standard DPD. The procedure is flexible in specifying coarse-grained mapping and enormously increases computational efficiency by eliminating solvent. The method is validated on polystyrene chains of various length in toluene at finite concentrations for room and polystyrene glass transition temperature. It yields the chain elastic properties and diffusion coefficient in good agreement with experiment and all-atom MD simulations. DPD with coarse-grained effective pair potential is capable of predicting both structural and dynamic properties of polymer solutions and soft matter with high accuracy and computational efficiency.
Publication date
LanguageEnglish
AffiliationSecurity and Disruptive Technologies; National Research Council Canada
Peer reviewedYes
NPARC number21272954
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Record identifier37ad3311-f534-4621-a375-5d3581e0b2df
Record created2014-12-03
Record modified2016-05-09
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