Mauro, Ferrario; Ciccotti, Giovanni; Spohr, Eckhard; Cartailler, Thierry; Turq, Pierre:

Solubility of KF in water by molecular dynamics using the Kirkwood integration method

In: Journal of chemical physics, Jg. 117 (2002) ; Nr. 10, S. 4947-4953
ISSN: 0021-9606, 1089-7690
Zeitschriftenaufsatz / Fach: Chemie
Fakultät für Chemie
We have studied the solubility of potassium fluoride in aqueous solution at near ambient condition, using a simple modeling for the ion and water interactions and computing the values of the chemical potential by molecular dynamics within the framework of Kirkwood generalized thermodynamic integration approach for the evaluation of free energy differences. We report the details of the procedure we used, which is based--at variance with previous attempts--on the individual determination of the chemical potential for the ions in solution. We explore a wide range of salt concentrations up to more than 25 M and determine the solubility. The agreement with the experimental value is reasonable, taking account of the rather crude model used.