The purpose of this study is to compare the results from molecular-dynamics and dissipative particle dynamics (DPD) simulations of Lennard-Jones (LJ) fluid and determine the quantitative effects of DPD coarse graining on flow parameters. We illustrate how to select the conservative force coefficient, the cut-off radius, and the DPD time scale in order to simulate a LJ fluid. To show the effects of coarse graining and establish accuracy in the DPD simulations, we conduct equilibrium simulations, Couette flow simulations, Poiseuille flow simulations, and simulations of flow around a periodic array of square cylinders. For the last flow problem, additional comparisons are performed against continuum simulations based on the spectral/hp element method.
A comparative study between dissipative particle dynamics and molecular dynamics for simple- and complex-geometry flows
Eric E. Keaveny, Igor V. Pivkin, Martin Maxey, George Em Karniadakis; A comparative study between dissipative particle dynamics and molecular dynamics for simple- and complex-geometry flows. J. Chem. Phys. 8 September 2005; 123 (10): 104107. https://doi.org/10.1063/1.2018635
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