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Title: Contact ion-pair structure in concentrated cesium chloride aqueous solutions: An extended X-ray absorption fine structure study

Abstract

The hydration and ion pair structure of Cl- ion in aqueous cesium chloride solutions at 0.5, 6 and 11 mol/kg (H2O) has been studied using Extended X-ray Absorption Fine Structure (EXAFS) at the Cl K-edge. The co-refinement of multiple EXAFS datasets shows the hydration structure of the free Cl- ion is consistent with previously reported studies. In concentrated solution the Cl- ion is strongly associated with the cation forming contact ion pairs with 1.6 and 2.8 Cs ions in 6 and 11 mol/kg aqueous CsCl, respectively. The fact that the degree of ion pairing of Cs-Cl is higher than that of both aqueous RbCl and RbBr at the same concentration is an interesting result as it deviates from the Collins’s law of matching water affinities. The reported Cs-Cl ion-pair structure provides a basis for the development and testing of improved interaction potentials leading to more realistic structures from molecular dynamics (MD) simulations. ACKNOWLEDGEMENT VTP was supported by the Vietnam National Foundation for Science and Technology Development (NAFOSTED) under grant number 103.99-2013.19. Work by JLF was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. Pacific Northwest Nationalmore » Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle. The PNC/XSD facilities at the Advanced Photon Source, and research at these facilities, are supported by DOE/BES, the Canadian Light Source and its funding partners, the University of Washington, and the Advanced Photon Source. Use of the Advanced Photon Source, an Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory, was supported by the DOE under Contract No. DE-AC02-06CH11357.« less

Authors:
;
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1496772
Report Number(s):
PNNL-SA-132706
Journal ID: ISSN 0368-2048
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Journal of Electron Spectroscopy and Related Phenomena
Additional Journal Information:
Journal Volume: 229; Journal Issue: C; Journal ID: ISSN 0368-2048
Publisher:
Elsevier
Country of Publication:
United States
Language:
English

Citation Formats

Pham, Van-Thai, and Fulton, John L. Contact ion-pair structure in concentrated cesium chloride aqueous solutions: An extended X-ray absorption fine structure study. United States: N. p., 2018. Web. doi:10.1016/j.elspec.2018.09.004.
Pham, Van-Thai, & Fulton, John L. Contact ion-pair structure in concentrated cesium chloride aqueous solutions: An extended X-ray absorption fine structure study. United States. doi:10.1016/j.elspec.2018.09.004.
Pham, Van-Thai, and Fulton, John L. Sat . "Contact ion-pair structure in concentrated cesium chloride aqueous solutions: An extended X-ray absorption fine structure study". United States. doi:10.1016/j.elspec.2018.09.004.
@article{osti_1496772,
title = {Contact ion-pair structure in concentrated cesium chloride aqueous solutions: An extended X-ray absorption fine structure study},
author = {Pham, Van-Thai and Fulton, John L.},
abstractNote = {The hydration and ion pair structure of Cl- ion in aqueous cesium chloride solutions at 0.5, 6 and 11 mol/kg (H2O) has been studied using Extended X-ray Absorption Fine Structure (EXAFS) at the Cl K-edge. The co-refinement of multiple EXAFS datasets shows the hydration structure of the free Cl- ion is consistent with previously reported studies. In concentrated solution the Cl- ion is strongly associated with the cation forming contact ion pairs with 1.6 and 2.8 Cs ions in 6 and 11 mol/kg aqueous CsCl, respectively. The fact that the degree of ion pairing of Cs-Cl is higher than that of both aqueous RbCl and RbBr at the same concentration is an interesting result as it deviates from the Collins’s law of matching water affinities. The reported Cs-Cl ion-pair structure provides a basis for the development and testing of improved interaction potentials leading to more realistic structures from molecular dynamics (MD) simulations. ACKNOWLEDGEMENT VTP was supported by the Vietnam National Foundation for Science and Technology Development (NAFOSTED) under grant number 103.99-2013.19. Work by JLF was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle. The PNC/XSD facilities at the Advanced Photon Source, and research at these facilities, are supported by DOE/BES, the Canadian Light Source and its funding partners, the University of Washington, and the Advanced Photon Source. Use of the Advanced Photon Source, an Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory, was supported by the DOE under Contract No. DE-AC02-06CH11357.},
doi = {10.1016/j.elspec.2018.09.004},
journal = {Journal of Electron Spectroscopy and Related Phenomena},
issn = {0368-2048},
number = C,
volume = 229,
place = {United States},
year = {2018},
month = {12}
}