A Kirkwood-Buff derived force field for the simulation of aqueous guanidinium chloride solutions.
A force field for the simulation of aqueous guanidinium chloride solutions is presented. The force field was parametrized to reproduce the experimental density and Kirkwood-Buff integrals as a function of composition. Consequently, a reasonable description of the salt activity is obtained. The model also performs well for other properties such as the relative permittivity and enthalpy of mixing.
Weerasinghe
Samantha
S
Department of Chemistry, University of Ruhuna, Matara, Sri Lanka.
Smith
Paul E
PE