Dielectric properties of pyridine derivative-water clusters: Molecular dynamics simulation
文献类型：期刊论文
| 作者 | Liu, Jianchuan1,2,3; Jia, Guozhu4; Lu, Zhou1,2 |
| 刊名 | JOURNAL OF MOLECULAR LIQUIDS
 |
| 出版日期 | 2017-09-01 |
| 卷号 | 241页码:984-991 |
| 关键词 | Dielectric Properties Derivative-water Md Simulation Hydrogen-bond |
| 英文摘要 | We analyzed the dielectric properties of pyridine derivative-water clusters using the external field method with reaction field approximations. The average dipole moment along the direction of applied field, (M), linearly increases with certain field strengths. The reinterpretation of the Kirkwood factor Gk and A associated with the static electric field is imperative. The external field method is more accurate for molecular liquids with dipole moments whereas the fluctuation method yields better performance for molecules with large permanent dipole moments. Finally, we find that the static electric field can prolong lifetimes of hydrogen bonds and increase the average hydrogen-bond number. (C) 2017 Elsevier B.V. All rights reserved. |
| 语种 | 英语 |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/41044]  |
| 专题 | 化学研究所_分子反应动力学实验室 |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China 3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 4.Sichuan Normal Univ, Coll Phys & Elect Engn, Chengdu 610000, Sichuan, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Jianchuan,Jia, Guozhu,Lu, Zhou. Dielectric properties of pyridine derivative-water clusters: Molecular dynamics simulation[J]. JOURNAL OF MOLECULAR LIQUIDS,2017,241:984-991. |
| APA | Liu, Jianchuan,Jia, Guozhu,&Lu, Zhou.(2017).Dielectric properties of pyridine derivative-water clusters: Molecular dynamics simulation.JOURNAL OF MOLECULAR LIQUIDS,241,984-991. |
| MLA | Liu, Jianchuan,et al."Dielectric properties of pyridine derivative-water clusters: Molecular dynamics simulation".JOURNAL OF MOLECULAR LIQUIDS 241(2017):984-991. |
入库方式： OAI收割
来源：化学研究所
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