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Solubility of KF in water by molecular dynamics using the Kirkwood integration method
Journal of Chemical Physics
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 thedoi:10.1063/1.1498820 fatcat:wjv4ig5q5vfn7kun7ymoceqjaq