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题名: Molecular Dynamics Simulation of Organic Solvents Based on the Coarse-Grained Model
作者: Xu Pei-Jun2;  Tang Yuan-Yuan1, 2;  Zhang Jing2;  Zhang Zhi-Bo2;  Wang Kun2;  Shao Ying3;  Shen Hu-Jun1;  Mao Ying-Chen2
关键词: Coarse-grained model ;  Gay-Berne potential ;  Electric multipole potential ;  Radial distribution function ;  Molecular dynamics simulation
刊名: ACTA PHYSICO-CHIMICA SINICA
发表日期: 2011-08-01
DOI: 10.3866/PKU.WHXB20110811
卷: 27, 期:8, 页:1839-1846
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: To obtain Gay-Berne (GB) parameters, we carried out Monte Carlo sampling of four reference configurations based on the Boltzmann distribution. After comparing with the van der Waals potential within the all-atom model we obtained the GB parameters. Also by fitting the charge, dipole, and quadrupole with the electric potential obtained from quantum chemical computations with Gaussian 03 we obtained the electric multipole potential (EMP) parameters. With the GB-EMP parameters we then carried out molecular dynamics simulations (MDS) for CHCl3 and tetrahydrofuran (THF) based on the coarse-grained (CG) model. Compared with the all-atom model, the CG model can reproduce the simulation results on the whole, but there are some deviations in the simulations in some details. The reason is that we only take one interaction site into account in this work. Therefore, for more complicated molecules it is necessary to take the placement of the interaction sites into account. Additionally, the multi-sites situation is also considered in the MDS within the frame of the coarse-grained model.
关键词[WOS]: GAUSSIAN OVERLAP MODEL ;  FORCE-FIELD ;  ELECTROSTATICS ;  POTENTIALS ;  SYSTEMS ;  FLUIDS
语种: 英语
WOS记录号: WOS:000292877400008
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142707
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Liaoning Prov, Peoples R China
2.Liaoning Normal Univ, Sch Phys & Elect Technol, Dalian 116029, Liaoning Prov, Peoples R China
3.Dalian Maritime Univ, Dept Phys, Dalian 116026, Liaoning Prov, Peoples R China

Recommended Citation:
Xu Pei-Jun,Tang Yuan-Yuan,Zhang Jing,et al. Molecular Dynamics Simulation of Organic Solvents Based on the Coarse-Grained Model[J]. ACTA PHYSICO-CHIMICA SINICA,2011,27(8):1839-1846.
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