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Constrained molecular dynamics simulations have been performed for K + - Cl - ion pair in mixtures of water and acetone for various compositions with x acetone = 0.20, 0.40, 0.50, 0.60 and 0.80. The potential of mean force (PMF) curves obtained for all the mixtures provide information about existence and stabilities of contact ion pair (CIP), solvent assisted ion pair (SAIP) and solvent separated ion pair (SSIP) in the solution. The trajectories done with various starting configurations and the resulting av

Author

chemistryjournal

Language

EN