Molecular dynamics simulations of LiCl association and NaCl association in water by means of ABEEM/MM

Abstract

Constrained molecular dynamics simulations have been used to investigate the LiCl and NaCl ionic association in water in terms of atom-bond electronegativity equalization method fused into molecular mechanics (ABEEM/MM). The simulations make use of the seven-site fluctuating charge and flexible ABEEM-7P water model, based on which an ion-water interaction potential has been constructed. The mean force and the potential of mean force for LiCl and NaCl in water, the charge distributions, as well as the structural and dynamical properties of contact ion pair dissociation have been investigated. The results are reasonable and informative. For LiCl ion pair in water, the solvent-separated ion pair configurations are more stable than contact ion pair configurations. The calculated PMF for NaCl in water indicates that contact ion pair and solvent-separated ion pair configurations are of comparable stability.atom-bond electronegativity equalization method fused into molecular mechanics (ABEEM/MM), molecular dynamics simulation, ionic association

Solvent distributions, solvent orientations and specific hydration regions around 1-adamantyl chloride and adamantane in aqueous solution

“…Therefore, a suitable statistical method is required to treat the hydration at finite temperature. There have been several reports with a focus on solvation patterns: three-dimensional distributions of solvents around organic molecules by modified RISM [5], 3D-RISM [6], and molecular dynamics (MD) simulation [7], two-dimensional distributions of water molecules for dissociation of electrolyte by MD simulation [8][9][10][11], and those around adamantane dimer as a hydrophobic molecule by MD simulation [12].…”