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Hard-sphere/pseudo-particle modelling (HS-PPM) for efficient and scalable molecular simulation of dilute gaseous flow and transport
Zhang, Chenglong1,2; Shen, Guofei1,2; Li, Chengxiang1; Ge, Wei1; Li, Jinghai1
2016
发表期刊MOLECULAR SIMULATION
ISSN0892-7022
卷号42期号:14页码:1171-1182
摘要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.
关键词Dilute Gas Hard-sphere High Knudsen Number Micro Chemical Engineering Micro-flow Molecular Dynamics Simulation Pseudo-particle Modelling
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
DOI10.1080/08927022.2016.1154551
收录类别SCI
语种英语
关键词[WOS]DYNAMICS ; FLUIDIZATION ; DIFFUSION ; FLUIDS
WOS研究方向Chemistry ; Physics
WOS类目Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
项目资助者National Natural Science Foundation of China(21225628 ; CAS Interdisciplinary Innovation Team ; 21406232 ; 91434102)
WOS记录号WOS:000379551600003
引用统计
被引频次:2[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ipe.ac.cn/handle/122111/21238
专题多相复杂系统国家重点实验室
作者单位1.Chinese Acad Sci, State Key Lab Multiphase Complex Syst MPCS, Inst Proc Engn, Beijing, Peoples R China
2.UCAS, Beijing, Peoples R China
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GB/T 7714
Zhang, Chenglong,Shen, Guofei,Li, Chengxiang,et al. Hard-sphere/pseudo-particle modelling (HS-PPM) for efficient and scalable molecular simulation of dilute gaseous flow and transport[J]. MOLECULAR SIMULATION,2016,42(14):1171-1182.
APA Zhang, Chenglong,Shen, Guofei,Li, Chengxiang,Ge, Wei,&Li, Jinghai.(2016).Hard-sphere/pseudo-particle modelling (HS-PPM) for efficient and scalable molecular simulation of dilute gaseous flow and transport.MOLECULAR SIMULATION,42(14),1171-1182.
MLA Zhang, Chenglong,et al."Hard-sphere/pseudo-particle modelling (HS-PPM) for efficient and scalable molecular simulation of dilute gaseous flow and transport".MOLECULAR SIMULATION 42.14(2016):1171-1182.
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