Microstructure and dynamics of single charged ions in propylene carbonate
Abstract
Molecular dynamics simulation of infinitely diluted solutions of Li+, Et4N+, Bu4N+, Br–, BF4– and ClO4– in PC were performed at 25°С by using original model for PC molecule (O.O. Postupna, Y.V. Kolesnik, O.N. Kalugin, O.V. Prezhdo. // J. Phys. Chem. B., 2011, V. 115, Р. 14563-14571). Li+ possess well-structured first solvation shell (FSS) with coordination number 6 and slow dynamics of molecules in FSS. Bu4N+ demonstrates solvofobic solvation behavior due to the penetration of solvent molecules into empty space between hydrocarbon radicals which results in changes of reorientational dynamics of molecules. Et4N+ and all anions have virtually non-structured FSS and minimaly modifies reorientational and translational dynamics of PC molecules in their FSS.
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References
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