Invariance of experimental observables with respect to coarse-graining in standard and many-body dissipative particle dynamics.
Journal of Chemical Physics
American Institute of Physics
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Vanya, P., Sharman, J., & Elliott, J. (2019). Invariance of experimental observables with respect to coarse-graining in standard and many-body dissipative particle dynamics.. Journal of Chemical Physics, 150 (6), 064101-064101. https://doi.org/10.1063/1.5046851
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.
P.V. and J.A.E. acknowledge support of EPSRC and Johnson Matthey. P.V. acknowledges financial support from a Sir Colin Corness Bursary
External DOI: https://doi.org/10.1063/1.5046851
This record's URL: https://www.repository.cam.ac.uk/handle/1810/290551