Comparison Studies on Sub-Nanometer-Sized Ion Clusters in Aqueous Solutions: Vibrational Energy Transfers, MD Simulations, and Neutron Scattering
Comparison Studies on Sub-Nanometer-Sized Ion Clusters in Aqueous Solutions: Vibrational Energy Transfers, MD Simulations, and Neutron Scattering
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水溶液中亚纳米尺寸离子簇的比较研究：振动能量转移、MD 模拟和中子散射
DOI：
10.1021/acs.jpcb.5b04530
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发表时间：
2015
影响因子：
3.3
通讯作者：
Zheng Junrong
中科院分区：
文献类型：
--
作者：
Shen Yuneng;Wu Tianmin;Jiang Bo;Deng Ganghua;Li Jiebo;Chen Hailong;Guo Xunmin;Ge Chuanqi;Chen Yajin;Hong Jieya;Yang Xueming;Yuan Kaijun;Zhuang Wei;Zheng Junrong
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 Å (5.4 Å) in the 3 M* (5 M*) Gdm–DSCN/D2O solution.
