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

Zheng Gong1, Huai Sun1

  • 1School of Chemistry and Chemical Engineering and Ministry of Education Key Laboratory of Scientific and Engineering Computing, Shanghai Jiao Tong University , Shanghai, 200240, China.

Journal of Chemical Information and Modeling
|June 29, 2017
PubMed
Summary

A new coarse-grained force field (CGFF) models magnesium chloride and calcium chloride solutions, accurately reproducing experimental data for osmotic coefficients and physical properties. This tool aids large-scale simulations of these important ionic solutions.

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Area of Science:

  • Computational Chemistry
  • Physical Chemistry
  • Materials Science

Background:

  • Calcium and magnesium ions are crucial in numerous physicochemical processes.
  • Simulating these ions at large length and time scales requires efficient models.
  • Existing models may not fully capture the nonideal behavior of concentrated solutions.

Purpose of the Study:

  • To develop a coarse-grained force field (CGFF) for magnesium chloride (MgCl2) and calcium chloride (CaCl2) aqueous solutions.
  • To accurately model the hydration shells and nonideal solution behavior.
  • To enable large-scale simulations of phenomena involving these ions.

Main Methods:

  • Developed a CGFF where ions are represented by coarse-grained beads incorporating hydration shell characteristics.
  • Parametrized the force field using osmotic coefficients derived from chemical potential increments of water calculated via the Bennett acceptance ratio (BAR) method.
  • Validated the CGFF against experimental data including osmotic coefficients, densities, surface tensions, and cation-anion separations.

Main Results:

  • The developed CGFF accurately reproduces experimental osmotic coefficients for MgCl2 and CaCl2 solutions up to 3.0 mol/kg.
  • The force field also accurately predicts densities, surface tensions, and cation-anion separations.
  • Preliminary simulations of sodium dodecyl sulfate (SDS) aggregation in CaCl2 solution showed consistency with experimental observations.

Conclusions:

  • The novel CGFF provides a reliable and efficient method for simulating MgCl2 and CaCl2 aqueous solutions at large scales.
  • The force field's accuracy in reproducing key physical properties facilitates further research into complex ionic solution phenomena.
  • This development supports the investigation of ion-specific effects in various chemical and biological systems.