Dielectric properties of pyridine derivative-water clusters: Molecular dynamics simulation

	Dielectric properties of pyridine derivative-water clusters: Molecular dynamics simulation
	Liu, Jianchuan 1,3,4; Jia, Guozhu 2; Lu, Zhou 3,4
刊名	JOURNAL OF MOLECULAR LIQUIDS
	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.
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
收录类别	SCI
语种	英语
WOS记录号	WOS:000407535000119
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/150016]
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.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 2.Sichuan Normal Univ, Coll Phys & Elect Engn, Chengdu 610000, Sichuan, Peoples R China 3.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China 4.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, Beijing 100190, 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.