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Dielectric properties of pyridine derivative-water clusters: Molecular dynamics simulation
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
2017-09-01
DOI10.1016/j.molliq.2017.06.105
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
关键词[WOS]LIQUID WATER ; INTERMOLECULAR INTERACTIONS ; SILVER ELECTRODE ; RAMAN-SPECTRA ; GENETIC-CODE ; MIXTURES ; RELAXATION ; PHASE ; DIMETHYLSULFOXIDE ; DIMETHYLFORMAMIDE
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
WOS记录号WOS:000407535000119
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/150016
专题中国科学院大连化学物理研究所
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
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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.
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