• ATANU SARKAR

      Articles written in Journal of Chemical Sciences

    • Na+ Cl- ion pair association in water-DMSO mixtures: Effect of ion pair model potentials

      ATANU SARKAR ANUPAM CHATTERJEE S C TIWARI B L TEMBE

      More Details Abstract Fulltext PDF

      Potentials of Mean Force (PMF) for the Na+ Cl- ion pair in water–dimethyl sulfoxide (DMSO)mixtures for three DMSO mole fractions have been computed using constrained Molecular Dynamics (MD)simulations and confirmed by dynamical trajectories and residence times of the ion pair at various inter-ionicseparations. The three ion-ion direct potentials used are 12-6-1, exp-6-1 and exp-8-6-1. The physical picturethat emerges is that there is a strong contact ion pair (CIP) and strong to moderate solvent separated ion pair(SSIP) in these solutions. Analysis of local ion clusters shows that ions are dominantly solvated by watermolecules. The 12-6-1 potential model predicts running coordination numbers closest to experimental data.

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