A note on hydrodynamics from dissipative particle dynamics

We calculate current correlation functions (CCFs) of dissipative particle dy- namics (DPD) and compare them with results of molecular dynamics (MD) and solutions of linearized hydrodynamic equations. In particular, we consider three versions of DPD, the empirical/classical DPD, coarse-grained (CG) D...

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Veröffentlicht in:Applied mathematics and mechanics 2018-01, Vol.39 (1), p.63-82
Hauptverfasser: Bian, X., Li, Z., Adams, N. A.
Format: Artikel
Sprache:eng
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Zusammenfassung:We calculate current correlation functions (CCFs) of dissipative particle dy- namics (DPD) and compare them with results of molecular dynamics (MD) and solutions of linearized hydrodynamic equations. In particular, we consider three versions of DPD, the empirical/classical DPD, coarse-grained (CG) DPD with radial-direction interactions only and full (radial, transversal, and rotational) interactions between particles. To fa- cilitate quantitative discussions, we consider specifically a star-polymer melt system at a moderate density. For bonded molecules, it is straightforward to define the CG variables and to further derive CG force fields for DPD within the framework of the Mori-Zwanzig formalism. For both transversal and longitudinal current correlation functions (TCCFs and LCCFs), we observe that results of MD, DPD, and hydrodynamic solutions agree with each other at the continuum limit. Below the continuum limit to certain length scales, results of MD deviate significantly from hydrodynamic solutions, whereas results of both empirical and CG DPD resemble those of MD. This indicates that the DPD method with Markovian force laws possibly has a larger applicability than the continuum description of a Newtonian fluid. This is worth being explored further to represent gen- eralized hydrodynamics.
ISSN:0253-4827
1573-2754
DOI:10.1007/s10483-018-2257-9