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Comparison Studies on Sub-Nanometer-Sized Ion Clusters in Aqueous Solutions: Vibrational Energy Transfers, MD Simulations, and Neutron Scattering
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
2015-07-30
DOI10.1021/acs.jpcb.5b04530
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
关键词[WOS]PARTICLE MESH EWALD ; ELECTROLYTE-SOLUTIONS ; MOLECULAR-DYNAMICS ; RAMAN-SPECTROSCOPY ; FORCE-FIELD ; HYDRATION ; LIQUID ; THIOCYANATE ; NUCLEATION ; ENERGETICS
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.
语种英语
WOS记录号WOS:000359031400042
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被引频次:7[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/146426
专题中国科学院大连化学物理研究所
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
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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.
APA Shen, Yuneng.,Wu, Tianmin.,Jiang, Bo.,Deng, Ganghua.,Li, Jiebo.,...&Zheng, Junrong.(2015).Comparison Studies on Sub-Nanometer-Sized Ion Clusters in Aqueous Solutions: Vibrational Energy Transfers, MD Simulations, and Neutron Scattering.JOURNAL OF PHYSICAL CHEMISTRY B,119(30),9893-9904.
MLA Shen, Yuneng,et al."Comparison Studies on Sub-Nanometer-Sized Ion Clusters in Aqueous Solutions: Vibrational Energy Transfers, MD Simulations, and Neutron Scattering".JOURNAL OF PHYSICAL CHEMISTRY B 119.30(2015):9893-9904.
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