Application of X-ray absorption spectroscopy and molecular dynamics simulation to study the atomistic solvation structure of tetraglyme:KSCN electrolytes |
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Authors: | Jittima Chaodamrongsakul Wantana Klysubun Visit Vao-soongnern |
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Affiliation: | 1. Faculty of Engineering, Vongchavalitkul University, Nakhon Ratchasima, Thailand;2. Synchrotron Light Research Institute (Public Organization), Nakhon Ratchasima, Thailand;3. School of Chemistry, Institute of Science, Suranaree University of Technology, Thailand |
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Abstract: | The atomistic solvation structure of tetraglyme:KSCN (TET:KSCN) electrolytes with various K+:ether oxygen (M:O) ratio were studied by a combination of molecular dynamic (MD) simulation and Extended X-Ray Absorption Fine Structure (EXAFS) called “MD-EXAFS” method. This method gives useful information at the atomistic scale including the average distance between atom pair around the probed ion (R0) and Coordination Number (N). MD simulation results suggest that K+ ions are mostly coordinated to ether oxygen and the conformation around C–C bond prefer the gauche state and TET becomes more compact shape. K+ ions are also coordinated to thiocyanate (SCN−) anion at both nitrogen and sulfur atoms due to strong electron delocalization over three atoms in SCN− (S, C and N). A comparison between MD-EXAFS with the experimental spectra gives an overall good agreement for both frequency and amplitude of the oscillations. |
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Keywords: | XAFS (EXAFS and XANES) Molecular dynamics Amorphous materials Polymers Non-crystalline materials |
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