doi: 10.1063/1.1768938.
A Kirkwood-Buff derived force field for the simulation of aqueous guanidinium chloride solutions
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- PMID: 15260772
- DOI: 10.1063/1.1768938
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A Kirkwood-Buff derived force field for the simulation of aqueous guanidinium chloride solutions
J Chem Phys.
.
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.
(c) 2004 American Institute of Physics.
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