Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
111 (1999), S. 2103-2108
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
The vapor–liquid coexistence densities for water near the critical point were determined using a polarizable ab initio based model and grand canonical Monte Carlo simulations combined with the histogram reweighting technique. The predictions of the model used, which is found to give good agreement with experimental data at ambient conditions, are far below the experimental critical temperature and density. The saturation pressure is also overestimated. The source of this discrepancy may be related to the high pressure that the model exhibits even for liquid water. Since there is no fitting to experimental data, it is possible to refine the potential in a systematic way. In particular, an improvement in the sampling of the ab initio calculation for the repulsive part of the intermolecular potential is suggested in order to obtain better agreement with experiment at high temperatures and pressures. © 1999 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.479479
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