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Studies of the Thermodynamic Properties of Hydrogen Gas in Bulk Water [electronic resource].

Published:
Washington, D.C. : United States. National Nuclear Security Administration, 2007.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy
Physical Description:
pages 867-876 : digital, PDF file
Additional Creators:
Sandia National Laboratories, United States. National Nuclear Security Administration, and United States. Department of Energy. Office of Scientific and Technical Information
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Summary:
In this study, the thermodynamic properties of hydrogen gas in liquid water are investigated using Monte Carlo molecular simulation and the quasichemical theory of liquids. The free energy of hydrogen hydration obtained by Monte Carlo simulations agrees well with the experimental result, indicating that the classical force fields used in this work provide an adequate description of intermolecular interactions in the aqueous hydrogen system. Two estimates of the hydration free energy for hydrogen made within the framework of the quasichemical theory also agree reasonably well with experiment provided local anharmonic motions and distant interactions with explicit solvent are treated. Both quasichemical estimates indicate that the hydration free energy results from a balance between chemical association and molecular packing. Additionally, the results suggest that the molecular packing term is almost equally driven by unfavorable enthalpic and entropic components.
Report Numbers:
E 1.99:sand--2007-1644j
sand--2007-1644j
Subject(s):
Note:
Published through SciTech Connect.
12/23/2007.
"sand--2007-1644j"
"524421"
Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry 112 3 ISSN 1520-6106 AM
Dubravko Sabo; Sameer Varma; Marcus G. Martin; Susan B. Rempe.
Funding Information:
AC04-94AL85000
View MARC record | catkey: 24042838