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学科主题物理化学
Effect of Ion Pairing on the Solution Dynamics Investigated by the Simulations of the Optical Kerr Effect and the Dielectric Relaxation Spectra
Zhang, Ruiting; Zhuang, Wei; Zhuang W(庄巍)
刊名JOURNAL OF PHYSICAL CHEMISTRY B
2013-12-12
DOI10.1021/jp404923y
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
资助者1,1 ; 1,1 ; 1,1 ; 1,1
类目[WOS]Chemistry, Physical
研究领域[WOS]Chemistry
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
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.
语种英语
资助者1,1 ; 1,1 ; 1,1 ; 1,1
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WOS记录号WOS:000328529000017
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/119366
专题中国科学院大连化学物理研究所
通讯作者Zhuang W(庄巍)
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian, Peoples R China
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Zhang, Ruiting,Zhuang, Wei,Zhuang W. 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.
APA Zhang, Ruiting,Zhuang, Wei,&庄巍.(2013).Effect of Ion Pairing on the Solution Dynamics Investigated by the Simulations of the Optical Kerr Effect and the Dielectric Relaxation Spectra.JOURNAL OF PHYSICAL CHEMISTRY B,117(49),15395-15406.
MLA Zhang, Ruiting,et al."Effect of Ion Pairing on the Solution Dynamics Investigated by the Simulations of the Optical Kerr Effect and the Dielectric Relaxation Spectra".JOURNAL OF PHYSICAL CHEMISTRY B 117.49(2013):15395-15406.
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