Abstract
By quantum chemistry and molecular dynamics analysis of the structure and chemical bond energy of the hydrated ion pair in a sulfonated cation exchange membrane, hydrogen bonding has been shown to play the determining role in electrically driven membrane transport in systems of this kind. The characteristics of hydrogen bridges linking hydrate water molecules in the sulfonated cation exchange membrane have been studied using the molecular dynamics method.
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Original Russian Text © E.V. Butyrskaya, L.S. Nechaeva, V.A. Shaposhnikov, V.F. Selemenev, 2011, published in Membrany Membrannye Tekhnologii, 2011, Vol. 1, No. 3, pp. 191–200.
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Butyrskaya, E.V., Nechaeva, L.S., Shaposhnikov, V.A. et al. Determining role of hydrogen bonding in electrically driven membrane transport: Quantum-chemical and molecular dynamics study. Pet. Chem. 55, 918–926 (2015). https://doi.org/10.1134/S0965544115100047
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DOI: https://doi.org/10.1134/S0965544115100047