Engineering molecular dynamics simulation in chemical engineering

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	Engineering molecular dynamics simulation in chemical engineering
	Xu, J. ; Li, X. X. ; Hou, C. F. ; Wang, L. M. ; Zhou, G. Z. ; Ge, W. ; Li, J. H.
刊名	Chemical Engineering Science
	2015
页码	200-216
关键词	Engineering MD simulation Chemical processes Meso-scale Multiscale EMMS paradigm Particle methods SMOOTHED PARTICLE HYDRODYNAMICS FORCE-DISPLACEMENT MODEL FINITE/DISCRETE ELEMENT SIMULATION LINEAR CONSTRAINT SOLVER SHOT PEENING PROCESSES COAL PYROLYSIS STABILITY CONDITION MULTISCALE METHOD INTERACTION LAWS FLUIDIZED-BEDS
其他题名	Chem. Eng. Sci.
中文摘要	Chemical engineering systems usually involve multiple spatio-temporal scales, grouped into different levels, from the molecular scale of reactants to the industrial scale of reactors. Molecular dynamics (MD) simulation is one of the most fundamental methods for the study of such systems, but it is too costly and hence formidable for simulating large-scale behavior directly. However, there are two great potentials in extending this method. First, the logic and algorithms of traditional MD simulations can be generalized from the material level to higher levels since the elements of each level are all discrete in nature, and can be well defined, allowing an MD-style simulation based on different elements. Second, MD simulations can be accelerated by realizing the structural consistency among the problem, model, software and hardware (the so-called EMMS paradigm). These two potentials give possibilities to engineer the method of MD simulation to deal with the whole spectrum of chemical engineering phenomena. In this review, we summarize our discrete simulation studies to explore such potentials, from the establishment of a general software and hardware framework, to the typical applications at different levels, including the reactions in coal pyrolysis, the dynamics in virion, the atomic behavior in silicon at millimeter scale, and finally continuum flow. The possibility of engineering MD simulation into a virtual experiment platform is discussed finally. (C) 2014 Elsevier Ltd. All rights reserved.
收录类别	SCI
原文出处	://WOS:000344943900019
语种	英语
WOS记录号	WOS:000344943900019
公开日期	2015-04-01
内容类型	期刊论文
源URL	[http://ir.ipe.ac.cn/handle/122111/11864]
专题	过程工程研究所_研究所（批量导入）
推荐引用方式 GB/T 7714	Xu, J.,Li, X. X.,Hou, C. F.,et al. Engineering molecular dynamics simulation in chemical engineering[J]. Chemical Engineering Science,2015:200-216.
APA	Xu, J..,Li, X. X..,Hou, C. F..,Wang, L. M..,Zhou, G. Z..,...&Li, J. H..(2015).Engineering molecular dynamics simulation in chemical engineering.Chemical Engineering Science,200-216.
MLA	Xu, J.,et al."Engineering molecular dynamics simulation in chemical engineering".Chemical Engineering Science (2015):200-216.