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学科主题: 物理化学
题名: Cation effect in the ionic solution optical Kerr effect measurements: A simulation study
作者: Zhang, Ruiting1;  Zhuang, Wei1
通讯作者: 庄巍
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2014-02-07
DOI: 10.1063/1.4863696
卷: 140, 期:5, 页:054507
收录类别: SCI
合作性质: 
文章类型: Article
部门归属: 11
项目归属: 1107
产权排名: 待补充
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
资助者: 1,1
研究领域[WOS]: Physics
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.
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
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000331289200038
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/119733
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, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Liaoning, Peoples R China

Recommended Citation:
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.
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