Quantum mechanical studies of local water structure near fixed ions in ion exchange membranes
Date of Original Version
Quantum mechanical ab initio calculations are presented for the study of interactions of fixed ions in cation and anion exchange membranes with surrounding hydration water molecules. The relative effects of -SO3- and -N(CH3)3+ on single and fully coordinated (hydrogen bonded) water molecules are related to the ability of the former to act as a hydrogen bond acceptor. Stronger interaction of water with -SO3- by hydrogen bonding to oxygen atoms in this anion has been found, compared to weak water interaction with -N(CH3)3+ where bulky methyl groups do not allow a close association of oxygen in water with nitrogen of the cation. The influence of these ions on surrounding water is determined by changes in force constants associated with the fundamental symmetric and asymmetric stretching vibrations of H2O, relative to those obtained in calculations for isolated water molecules. © 1989.
Journal of Membrane Science
Irwin, Kenneth J., Stanley M. Barnett, and David L. Freeman. "Quantum mechanical studies of local water structure near fixed ions in ion exchange membranes." Journal of Membrane Science 47, 1-2 (1989): 79-89. doi:10.1016/S0376-7388(00)80861-3.