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Hard-sphere/pseudo-particle modelling (HS-PPM) for efficient and scalable molecular simulation of dilute gaseous flow and transport
Authors:Chenglong Zhang  Guofei Shen  Chengxiang Li  Jinghai Li
Affiliation:1. State Key Laboratory of Multi-phase Complex Systems (MPCS), Institute of Process Engineering (IPE), Chinese Academy of Sciences (CAS), Beijing, P.R. China;2. University of Chinese Academy of Sciences (UCAS), Beijing, P.R. China
Abstract:Continuum methods are not accurate enough for flows at high Knudsen numbers, whereas rigorous molecular dynamics (MD) methods are too costly for simulations at practical dimensions. Hard-sphere (HS) model is a simplified MD method efficient for dilute gaseous flow but is of poor parallelism due to its event-driven nature, which sets a strong limitation to its large-scale applications. In this work, pseudo-particle modelling, a time-driven modelling approach is coupled with HS model to construct a scalable parallel method capable of simulating flows and transport processes at high Knudsen numbers without losing necessary molecular details in describing their macro-scale behaviours. The method is validated in several classical simulation cases and its performance is evaluated to be favourable. To demonstrate the potential applications of this method, we also simulate the diffusion of small molecules in multi-scale porous media which is related to catalysis, material preparation and micro chemical engineering in the long term.
Keywords:Dilute gas  hard-sphere  high Knudsen number  micro chemical engineering  micro-flow  molecular dynamics simulation  pseudo-particle modelling
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