Computer simulation of cosolvent effects on hydrophobic hydration

Article Abstract:

Widom particle insertion measurements combined with molecular dynamics simulation were used to study the effects of cosolvents on the solubility and hydration of small nonpolar solutes in solution. The solutes considered were helium, neon, argon and methane, while the solutions were sodium chloride, urea, ammonium sulfate, calcium chloride, ammonium acetate, guanidinium chloride, tetramethylammonium chloride and 2,2,2-trifluoroethanol. The degree of preferential cosolvent-solute binding for low cosolvent concentrations was found to be the key in determining the change in free energy of solvation.

Usage, Hydration, Rehydration solutions, Computer simulation, Solvation, Solubility

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Dynamics of halide ion-water hydrogen bonds in aqueous solutions: Dependence on ion size and temperature

Article Abstract:

A series of molecular dynamics (MD) simulations were carried out to investigate the dynamics of anion-water hydrogen bonds for halide ions of different sizes by comparing them with water-water hydrogen bonds. An Arrhenius behavior is found for the breaking dynamics of both chloride ion-water and water-water hydrogen bonds with slightly higher activation energy for the chloride ion-water hydrogen bonds.

Science & research, Industrial Gas Manufacturing, Industrial gases, Hydrogen, Electric properties, Halides

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