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题名: Dielectric properties of pyridine derivative-water clusters: Molecular dynamics simulation
作者: Liu, Jianchuan1, 2, 3;  Jia, Guozhu4;  Lu, Zhou1, 2
关键词: Dielectric properties ;  Derivative-water ;  MD simulation ;  Hydrogen-bond
刊名: JOURNAL OF MOLECULAR LIQUIDS
发表日期: 2017-09-01
DOI: 10.1016/j.molliq.2017.06.105
卷: 241, 页:984-991
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
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.
关键词[WOS]: LIQUID WATER ;  INTERMOLECULAR INTERACTIONS ;  SILVER ELECTRODE ;  RAMAN-SPECTRA ;  GENETIC-CODE ;  MIXTURES ;  RELAXATION ;  PHASE ;  DIMETHYLSULFOXIDE ;  DIMETHYLFORMAMIDE
语种: 英语
WOS记录号: WOS:000407535000119
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/149916
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, 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

Recommended Citation:
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.
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