Thermodynamics of water modeled using ab initio simulations

Abstract

We regularize the potential distribution framework to calculate the excess free energy of liquid water simulated with the BLYP-D density functional. The calculated free energy is in fair agreement with experiments but the excess internal energy and hence also the excess entropy are not. Our work emphasizes the importance of thermodynamic characterization in assessing the quality of electron density functionals in describing liquid water and hydration phenomena.

References in corpus (3)

• Role of attractive methane-water interactions in the potential of mean force between methane molecules in water
• Balancing Local Order and Long-Ranged Interactions in the Molecular Theory of Liquid Water
• Molecular packing and chemical association in liquid water simulated using ab initio hybrid Monte Carlo and different exchange-correlation functionals

Cited by in corpus (7)

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• Electrostatic and induction effects in the solubility of water in alkanes
• Quasichemical theory and the description of associating fluids relative to a reference: Multiple bonding of a single site solute