COMPUTER SIMULATION OF THE STRUCTURE OF A SULFONATED CATION EXCHANGER IN THE FORM OF VALINIUM SALT
E. V. Butyrskaya, L. S. Nechayeva, V. A. Shaposhnik, V. F. Selemenev
Voronezh State University, Voronezh, Russia
Keywords: structural analysis, quantum–chemical calculation, molecular dynamics simulation, sulfo cation exchanger, valine
Abstract
Quantum chemical and molecular dynamics simulation of a fragment of a sulfonated cation exchanger in the form of valinium salt has been performed. Contact ionic pair formation has been found.
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