Discussions on the correspondence of dissipative particle dynamics and Langevin dynamics at small scales

doi:10.1007/s10483-018-2258-9

摘要/Abstract

摘要： We investigate the behavior of dissipative particle dynamics (DPD) within different scaling regimes by numerical simulations. The paper extends earlier analytical findings of Ripoll, M., Ernst, M. H., and Español, P. (Large scale and mesoscopic hydrodynamics for dissipative particle dynamics. Journal of Chemical Physics, 115(15), 7271-7281 (2001)) by evaluation of numerical data for the particle and collective scaling regimes and the four different subregimes. DPD simulations are performed for a range of dynamic overlapping parameters. Based on analyses of the current auto-correlation functions (CACFs), we demonstrate that within the particle regime at scales smaller than its force cut-off radius, DPD follows Langevin dynamics. For the collective regime, we show that the small-scale behavior of DPD differs from Langevin dynamics. For the wavenumber-dependent effective shear viscosity, universal scaling regimes are observed in the microscopic and mesoscopic wavenumber ranges over the considered range of dynamic overlapping parameters.

关键词: nonlinear differential equations of the fourth order, Lyapunovfunction, stability, boundedness, intrinsic method, mesoscopic dynamics, fluctuating hydrodynamics, dissipative particle dynamics (DPD)

Abstract: We investigate the behavior of dissipative particle dynamics (DPD) within different scaling regimes by numerical simulations. The paper extends earlier analytical findings of Ripoll, M., Ernst, M. H., and Español, P. (Large scale and mesoscopic hydrodynamics for dissipative particle dynamics. Journal of Chemical Physics, 115(15), 7271-7281 (2001)) by evaluation of numerical data for the particle and collective scaling regimes and the four different subregimes. DPD simulations are performed for a range of dynamic overlapping parameters. Based on analyses of the current auto-correlation functions (CACFs), we demonstrate that within the particle regime at scales smaller than its force cut-off radius, DPD follows Langevin dynamics. For the collective regime, we show that the small-scale behavior of DPD differs from Langevin dynamics. For the wavenumber-dependent effective shear viscosity, universal scaling regimes are observed in the microscopic and mesoscopic wavenumber ranges over the considered range of dynamic overlapping parameters.

Key words: nonlinear differential equations of the fourth order, Lyapunovfunction, stability, boundedness, intrinsic method, mesoscopic dynamics, dissipative particle dynamics (DPD), fluctuating hydrodynamics

中图分类号:

D. AZARNYKH, S. LITVINOV, X. BIAN, N. A. ADAMS. Discussions on the correspondence of dissipative particle dynamics and Langevin dynamics at small scales[J]. Applied Mathematics and Mechanics (English Edition), 2018, 39(1): 31-46.

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