Cation effect in the ionic solution optical Kerr effect measurements: A simulation study

	Cation effect in the ionic solution optical Kerr effect measurements: A simulation study
	Zhang, Ruiting; Zhuang, Wei
刊名	journal of chemical physics
	2014-02-07
卷号	140 期号:5 页码:054507
通讯作者	庄巍
产权排序	待补充
合作状况	英
英文摘要	we carried out the modeling of the optical kerr effect (oke) signals of several metallic chloride ionic solutions to study the microscopic origin of the cation effect on the oke spectral features. the modeling was based on molecular dynamic simulation and the dipole-induced-dipole method for induced polarization calculation. decent agreement was achieved between the simulation and the experiment. an extended projection method was adapted to decompose the oke signals into the contributions from the reorientational and the collision-induced motions of the bulk and the shell water. further analysis suggested that the different cation effects on the oke measured relaxation time constant originate from their different water affinities. the weak water affinity of na+ causes the water in its first solvation shell to be only insignificantly perturbed in dynamics and frequently exchanges with water in bulk, which results in an negligible concentration dependence of the oke time constant. the oke time constants of mg2+ and al3+ have much stronger dependences on concentration due to their stronger water affinities, which create the more stable first solvation shells and slower water motion in the shell. compared with mg2+, al3 + can more significantly retard the water motion outside of the shell, which causes an even stronger concentration dependence of the oke time constant. our study provided a microscopic picture on how the cation effect on the water dynamics is reflected in the oke measurements. (c) 2014 aip publishing llc.
学科主题	物理化学
WOS标题词	science & technology ; physical sciences
类目[WOS]	physics, atomic, molecular & chemical
研究领域[WOS]	physics
关键词[WOS]	molecular-dynamics simulations ; interparticle pair correlations ; aqueous-electrolyte solutions ; water interaction potentials ; frequency raman-scattering ; viscosity b-coefficients ; particle mesh ewald ; light-scattering ; liquid water ; ab-initio
收录类别	SCI
资助信息	1，1
原文出处	054507
语种	英语
WOS记录号	WOS:000331289200038
公开日期	2014-09-11
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/119733]
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	Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Liaoning, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Ruiting,Zhuang, Wei. Cation effect in the ionic solution optical Kerr effect measurements: A simulation study[J]. journal of chemical physics,2014,140(5):054507.
APA	Zhang, Ruiting,&Zhuang, Wei.(2014).Cation effect in the ionic solution optical Kerr effect measurements: A simulation study.journal of chemical physics,140(5),054507.
MLA	Zhang, Ruiting,et al."Cation effect in the ionic solution optical Kerr effect measurements: A simulation study".journal of chemical physics 140.5(2014):054507.