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A Kirkwood-Buff derived force field for the simulation of aqueous guanidinium chloride solutions
Samantha Weerasinghe1, Paul E Smith
1Department of Chemistry, University of Ruhuna, Matara, Sri Lanka.
Abstract:
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.
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