DICP OpenIR
Subject Area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)
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY B
2013-12-12
DOI10.1021/jp404923y
Volume117Issue:49Pages:15395-15406
Indexed BySCI
Cooperation Status
SubtypeArticle
Department11
Funding Project1107
Contribution Rank待补充
WOS HeadingsScience & Technology ; Physical Sciences
Funding Organization1,1 ; 1,1 ; 1,1 ; 1,1
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
WOS KeywordAQUEOUS-ELECTROLYTE SOLUTIONS ; VIBRATIONAL-ENERGY TRANSFER ; VISCOSITY B-COEFFICIENTS ; HYDROGEN-BOND DYNAMICS ; PARTICLE MESH EWALD ; MOLECULAR-DYNAMICS ; LIQUID WATER ; LIGHT-SCATTERING ; SALT-SOLUTIONS ; HYDRATION
AbstractThe 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.
Language英语
Funding Organization1,1 ; 1,1 ; 1,1 ; 1,1
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WOS IDWOS:000328529000017
Citation statistics
Cited Times:12[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/119366
Collection中国科学院大连化学物理研究所
Corresponding AuthorZhuang W(庄巍)
AffiliationChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian, Peoples R China
Recommended Citation
GB/T 7714
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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