Thermodynamics of water modeled using ab initio simulations

Details Thermodynamics of water modeled using ab initio simulations Thermodynamics of water modeled using ab initio simulations

2010-08-05

arxiv.org/abs/1008.1078v1

Physics

Chemical Physics

Scientific paper

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.

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