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Dielectric properties of pyridine derivative-water clusters: Molecular dynamics simulation
Liu, Jianchuan1,2,3; Jia, Guozhu4; Lu, Zhou1,2
KeywordDielectric Properties Derivative-water Md Simulation Hydrogen-bond
Source PublicationJOURNAL OF MOLECULAR LIQUIDS
2017-09-01
DOI10.1016/j.molliq.2017.06.105
Volume241Pages:984-991
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordLIQUID WATER ; INTERMOLECULAR INTERACTIONS ; SILVER ELECTRODE ; RAMAN-SPECTRA ; GENETIC-CODE ; MIXTURES ; RELAXATION ; PHASE ; DIMETHYLSULFOXIDE ; DIMETHYLFORMAMIDE
AbstractWe 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.
Language英语
WOS IDWOS:000407535000119
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Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/150016
Collection中国科学院大连化学物理研究所
Affiliation1.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
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.
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