Molecular Dynamics Simulation of Organic Solvents Based on the Coarse-Grained Model
文献类型：期刊论文
| 作者 | Xu Pei-Jun2; Tang Yuan-Yuan1,2; Zhang Jing2; Zhang Zhi-Bo2; Wang Kun2; Shao Ying3; Shen Hu-Jun1; Mao Ying-Chen2 |
| 刊名 | acta physico-chimica sinica
 |
| 出版日期 | 2011-08-01 |
| 卷号 | 27期号:8页码:1839-1846 |
| 关键词 | Coarse-grained model Gay-Berne potential Electric multipole potential Radial distribution function Molecular dynamics simulation |
| 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. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, physical |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | gaussian overlap model ; force-field ; electrostatics ; potentials ; systems ; fluids |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000292877400008 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/142707]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 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 |
| 推荐引用方式 GB/T 7714 | 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. |
| APA | Xu Pei-Jun.,Tang Yuan-Yuan.,Zhang Jing.,Zhang Zhi-Bo.,Wang Kun.,...&Mao Ying-Chen.(2011).Molecular Dynamics Simulation of Organic Solvents Based on the Coarse-Grained Model.acta physico-chimica sinica,27(8),1839-1846. |
| MLA | Xu Pei-Jun,et al."Molecular Dynamics Simulation of Organic Solvents Based on the Coarse-Grained Model".acta physico-chimica sinica 27.8(2011):1839-1846. |
入库方式： OAI收割
来源：大连化学物理研究所
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