A Kirkwood-Buff derived force field for methanol and aqueous methanol solutions.
A force field for the simulation of methanol and aqueous methanol mixtures is presented. The force field was specifically designed to reproduce the experimental Kirkwood-Buff integrals as a function of methanol mole fraction, thereby ensuring a reasonable description of the methanol cosolvent and water solvent activities. Other thermodynamic and physical properties of pure methanol and aqueous methanol solutions, including the density, enthalpy of mixing, translational diffusion constants, compressibility, thermal expansion, and dielectric properties, were also well reproduced.
Weerasinghe
Samantha
S
Department of Chemistry, University of Ruhuna, Matara, Sri Lanka.
Smith
Paul E
PE