A Coarse-Grained Force Field Parameterized for MgCl2 and CaCl2 Aqueous Solutions.

Zheng Gong, Huai Sun

Journal of chemical information and modeling 2017 Jul 24

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Calcium and magnesium ions play important roles in many physicochemical processes. To facilitate the investigation of phenomena related to these ions that occur over large length and time scales, a coarse-grained force field (CGFF) is developed for MgCl2 and CaCl2 aqueous solutions. The ions are modeled by CG beads with characteristics of hydration shells. To accurately describe the nonideal behavior of the solutions, osmotic coefficients in a wide range of concentrations were used as guidance for parametrization. The osmotic coefficients were obtained from the chemical potential increments of water calculated using the Bennett acceptance ratio (BAR) method. The result CGFF accurately reproduces experimental osmotic coefficients, densities, surface tensions, and cation-anion separations of calcium chloride and magnesium chloride solutions at molalities up to 3.0 mol/kg. As a preliminary application, the force field is applied to simulate aggregations of sodium dodecyl sulfate (SDS) in calcium chloride solution, and the simulation results are consistent with experimental observations.

Citation

Zheng Gong, Huai Sun. A Coarse-Grained Force Field Parameterized for MgCl2 and CaCl2 Aqueous Solutions. Journal of chemical information and modeling. 2017 Jul 24;57(7):1599-1608