Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 133, Issue 14, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3499315
Keywords
-
Funding
- American Chemical Society
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
Ask authors/readers for more resources
We regularize the potential distribution framework to calculate the excess free energy of liquid water simulated with the BLYP-D density functional. Assuming classical statistical mechanical simulations at 350 K model the liquid at 298 K, the calculated free energy is found in fair agreement with experiments, but the excess internal energy and hence also the excess entropy are not. The utility of thermodynamic characterization in understanding the role of high temperatures to mimic nuclear quantum effects and in evaluating ab initio simulations is noted. (C) 2010 American Institute of Physics. [doi:10.1063/1.3499315]
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available