The solubility of potassium fluoride in aqueous solution at near ambient condition was studied by molecular dynamics using Kirkwood integration method. The λ dependent thermodynamic forces were averaged over equilibrium trajectories of 100 ps. Results indicated that the variation of the electrolyte chemical potential was the sum of two large opposite contributions and increased slowly with concentration.
Solubility of KF in water by molecular dynamics using the Kirkwood integration method / Mauro, Ferrario; Ciccotti, Giovanni; Eckhard, Spohr; Thierry, Cartailler; Pierre, Turq. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 117:10(2002), pp. 4947-4953. [10.1063/1.1498820]
Solubility of KF in water by molecular dynamics using the Kirkwood integration method
CICCOTTI, Giovanni;
2002
Abstract
The solubility of potassium fluoride in aqueous solution at near ambient condition was studied by molecular dynamics using Kirkwood integration method. The λ dependent thermodynamic forces were averaged over equilibrium trajectories of 100 ps. Results indicated that the variation of the electrolyte chemical potential was the sum of two large opposite contributions and increased slowly with concentration.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
