Hard-sphere/pseudo-particle modelling (HS-PPM) for efficient and scalable molecular simulation of dilute gaseous flow and transport
文献类型：期刊论文
| 作者 | Zhang, Chenglong1,2; Shen, Guofei1,2; Li, Chengxiang1; Ge, Wei1; Li, Jinghai1 |
| 刊名 | MOLECULAR SIMULATION
 |
| 出版日期 | 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 |
| 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. |
入库方式： OAI收割
来源：过程工程研究所
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