Hydrophilic Versus Hydrophobic Coupling in the Pressure Dependence of the Chemical Potential of Alkali Metal and Halide Ions in Water.

ABSTRACT: We computed the chemical potential for some alkali metal ions (K⁺, Rb⁺, and Cs⁺) and two halide ions (Br^- and I^-) in aqueous solution at ambient T and various pressures in the range 1-8000 atm. Results were obtained from classic Monte Carlo simulations in the NPT ensemble by means of the free energy perturbation method. Here, the chemical potential is computed as the sum of a term relative to a Lennard-Jones solute and a term relative to the process in which this solute is transformed into the ion. Hydrophobic and hydrophilic features of these two components of the chemical potential show opposite behaviors under isothermal compression. The increase in pressure determines an increase in the hydrophobic component, which be

SUBMITTER: Tonti L 

PROVIDER: S-EPMC9677433 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature