Hard-sphere/pseudo-particle modelling (HS-PPM) for efficient and scalable molecular simulation of dilute gaseous flow and transport

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	Hard-sphere/pseudo-particle modelling (HS-PPM) for efficient and scalable molecular simulation of dilute gaseous flow and transport
	Zhang, Chenglong 1,2; Shen, Guofei 1,2; Li, Chengxiang 1; Ge, Wei 1; Li, Jinghai 1
刊名	MOLECULAR SIMULATION
	2016
卷号	42 期号:14 页码:1171-1182
关键词	Dilute gas hard-sphere high Knudsen number micro chemical engineering micro-flow molecular dynamics simulation pseudo-particle modelling
ISSN号	0892-7022
英文摘要	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.
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]	Chemistry ; Physics
关键词[WOS]	DYNAMICS ; FLUIDIZATION ; DIFFUSION ; FLUIDS
收录类别	SCI
语种	英语
WOS记录号	WOS:000379551600003
内容类型	期刊论文
源URL	[http://ir.ipe.ac.cn/handle/122111/21238]
专题	过程工程研究所_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
推荐引用方式 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.