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题名: Comparison Studies on Sub-Nanometer-Sized Ion Clusters in Aqueous Solutions: Vibrational Energy Transfers, MD Simulations, and Neutron Scattering
作者: Shen, Yuneng1, 3;  Wu, Tianmin4;  Jiang, Bo1;  Deng, Ganghua1;  Li, Jiebo2;  Chen, Hailong2;  Guo, Xunmin2;  Ge, Chuanqi1, 5;  Chen, Yajin1;  Hong, Jieya1;  Yang, Xueming1;  Yuan, Kaijun1;  Zhuang, Wei1;  Zheng, Junrong2
刊名: JOURNAL OF PHYSICAL CHEMISTRY B
发表日期: 2015-07-30
DOI: 10.1021/acs.jpcb.5b04530
卷: 119, 期:30, 页:9893-9904
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: In this work, MD simulations with two different force fields, vibrational energy relaxation and resonant energy transfer experiments, and neutron scattering data are used to investigate ion pairing and clustering in a series of GdmSCN aqueous solutions. The MD simulations reproduce the major features of neutron scattering experimental data very well. Although no information about ion pairing or clustering can be obtained from the neutron scattering data, MD calculations clearly demonstrate that substantial amounts of ion pairs and small ion clusters (subnanometers to a few nanometers) do exist in the solutions of concentrations 0.5 M*, 3 M*, and 5 M* (M* denotes mole of GdmSCN per. 55.55 mole of water). Vibrational relaxation experiments suggest that significant amounts of ion pairs form in the solutions. Experiments measuring the resonant energy transfers among the thiocyanate anions in the solutions suggest that the ions form clusters and in the clusters the average anion distance is 5.6 angstrom (5.4 angstrom) in the 3 M* (5 M*) Gdm(-D)SCN/D2O solution.
关键词[WOS]: PARTICLE MESH EWALD ;  ELECTROLYTE-SOLUTIONS ;  MOLECULAR-DYNAMICS ;  RAMAN-SPECTROSCOPY ;  FORCE-FIELD ;  HYDRATION ;  LIQUID ;  THIOCYANATE ;  NUCLEATION ;  ENERGETICS
语种: 英语
WOS记录号: WOS:000359031400042
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146426
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
2.Rice Univ, Dept Chem, Houston, TX 77005 USA
3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
4.Univ Sci & Technol China, Dept Chem Phys, Hefei 230026, Peoples R China
5.Liaoning Normal Univ, Sch Phys & Elect Technol, Dalian 116029, Peoples R China

Recommended Citation:
Shen, Yuneng,Wu, Tianmin,Jiang, Bo,et al. Comparison Studies on Sub-Nanometer-Sized Ion Clusters in Aqueous Solutions: Vibrational Energy Transfers, MD Simulations, and Neutron Scattering[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2015,119(30):9893-9904.
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