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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
Source PublicationMOLECULAR SIMULATION
ISSN0892-7022
Volume42Issue:14Pages:1171-1182
AbstractContinuum 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.
KeywordDilute Gas Hard-sphere High Knudsen Number Micro Chemical Engineering Micro-flow Molecular Dynamics Simulation Pseudo-particle Modelling
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1080/08927022.2016.1154551
Indexed BySCI
Language英语
WOS KeywordDYNAMICS ; FLUIDIZATION ; DIFFUSION ; FLUIDS
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
Funding OrganizationNational Natural Science Foundation of China(21225628 ; CAS Interdisciplinary Innovation Team ; 21406232 ; 91434102)
WOS IDWOS:000379551600003
Citation statistics
Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/21238
Collection多相复杂系统国家重点实验室
Affiliation1.Chinese Acad Sci, State Key Lab Multiphase Complex Syst MPCS, Inst Proc Engn, Beijing, Peoples R China
2.UCAS, Beijing, Peoples R China
Recommended Citation
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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