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学科主题: 物理化学
题名: Effect of Ion Pairing on the Solution Dynamics Investigated by the Simulations of the Optical Kerr Effect and the Dielectric Relaxation Spectra
作者: Zhang, Ruiting1;  Zhuang, Wei1
通讯作者: 庄巍
刊名: JOURNAL OF PHYSICAL CHEMISTRY B
发表日期: 2013-12-12
DOI: 10.1021/jp404923y
卷: 117, 期:49, 页:15395-15406
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]: Chemistry, Physical
资助者: 1,1
研究领域[WOS]: Chemistry
英文摘要: The optical Kerr effect (OKE) and dielectric relaxation spectroscopy (DRS) signals of MgCl2 aqueous solutions were modeled based on the same group of molecular dynamics simulation trajectories. Plausible agreement between the simulations and the experiments allows us to analyze the microscopic origin of the different concentration dependences of relaxation times probed by these two techniques. Our simulations suggest that a significant amount of cations and anions associate in the solutions due to the ion pairing effect. These ion assemblies as well as the free cations form suspending clusters together with the water molecules in their cation hydration shells. The dynamics of water molecules in these clusters is significantly hindered, while that of other water molecules remains largely unaffected. The relaxation times measured by OKE and DRS have different concentration dependences because DRS probes only the rotational dynamics of water molecules outside of the cluster while OKE contains the information of dynamics of all of the water molecules in the solutions. Such findings provide us a microscopic picture on how the ion hydration affects the water dynamics in certain ionic solutions in which ion pairing plays an important role.
关键词[WOS]: AQUEOUS-ELECTROLYTE SOLUTIONS ;  VIBRATIONAL-ENERGY TRANSFER ;  VISCOSITY B-COEFFICIENTS ;  HYDROGEN-BOND DYNAMICS ;  PARTICLE MESH EWALD ;  MOLECULAR-DYNAMICS ;  LIQUID WATER ;  LIGHT-SCATTERING ;  SALT-SOLUTIONS ;  HYDRATION
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000328529000017
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/119366
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, Peoples R China

Recommended Citation:
Zhang, Ruiting,Zhuang, Wei. Effect of Ion Pairing on the Solution Dynamics Investigated by the Simulations of the Optical Kerr Effect and the Dielectric Relaxation Spectra[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2013,117(49):15395-15406.
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