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Free energy perturbation Monte Carlo (FEP/MC) simulations are performed for both the liquid and solid phases of water to determine the melting temperature of several popular three and four-site water models. Gibbs free energy vs. temperature plots are constructed from the simulations to determine the melting temperature. For the liquid phase, standard FEP/MC simulations are used to calculate the free...
The gaseous and solution phase structures of CO2(aq) are investigated to aid in the development of CO2(aq) MM parameters for use in the CO2 sequestration modeling studies. Previous experimental and computational studies indicate two energetic minima for the interaction of a single CO2 and single water molecule, termed the T-structure and H-structure. For the determination of the energetic minima,...