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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
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY B
2015-07-30
DOI10.1021/acs.jpcb.5b04530
Volume119Issue:30Pages:9893-9904
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
WOS KeywordPARTICLE MESH EWALD ; ELECTROLYTE-SOLUTIONS ; MOLECULAR-DYNAMICS ; RAMAN-SPECTROSCOPY ; FORCE-FIELD ; HYDRATION ; LIQUID ; THIOCYANATE ; NUCLEATION ; ENERGETICS
AbstractIn 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.
Language英语
WOS IDWOS:000359031400042
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/146426
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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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