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Invariance of experimental observables with respect to coarse-graining in standard and many-body dissipative particle dynamics.

Accepted version
Peer-reviewed

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Authors

Vanya, Peter 
Sharman, Jonathan 
Elliott, James A 

Abstract

Dissipative particle dynamics (DPD) is a well-established mesoscale simulation method. However, there have been long-standing ambiguities regarding the dependence of its (purely repulsive) force field parameter on temperature as well as the variation of the resulting experimental observables, such as diffusivity or surface tension, with coarse-graining (CG) degree. Here, we rederive the temperature dependence of DPD interaction parameter and revisit the role of the CG degree in standard DPD simulations. Consequently, we derive a scaling of the input variables that renders the system properties invariant with respect to CG degree and illustrate the versatility of the method by computing the surface tensions of binary solvent mixtures. We then extend this procedure to many-body dissipative particle dynamics and, by computing surface tensions of the same mixtures at a range of CG degrees, demonstrate that this newer method, which has not been widely applied so far, is also capable of simulating complex fluids of practical interest.

Description

Keywords

physics.chem-ph, physics.chem-ph, physics.comp-ph

Journal Title

Journal of Chemical Physics

Conference Name

Journal ISSN

1089-7690
1089-7690

Volume Title

150

Publisher

American Institute of Physics
Sponsorship
P.V. and J.A.E. acknowledge support of EPSRC and Johnson Matthey. P.V. acknowledges financial support from a Sir Colin Corness Bursary