skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Studies of the Thermodynamic Properties of Hydrogen Gas in Bulk Water

Abstract

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.

Authors:
 [1];  [1];  [1];  [1]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1426949
Report Number(s):
SAND-2007-1644J
Journal ID: ISSN 1520-6106; 524421
Grant/Contract Number:  
AC04-94AL85000
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry
Additional Journal Information:
Journal Volume: 112; Journal Issue: 3; Journal ID: ISSN 1520-6106
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 08 HYDROGEN

Citation Formats

Sabo, Dubravko, Varma, Sameer, Martin, Marcus G., and Rempe, Susan B. Studies of the Thermodynamic Properties of Hydrogen Gas in Bulk Water. United States: N. p., 2007. Web. doi:10.1021/jp075459v.
Sabo, Dubravko, Varma, Sameer, Martin, Marcus G., & Rempe, Susan B. Studies of the Thermodynamic Properties of Hydrogen Gas in Bulk Water. United States. doi:10.1021/jp075459v.
Sabo, Dubravko, Varma, Sameer, Martin, Marcus G., and Rempe, Susan B. Sun . "Studies of the Thermodynamic Properties of Hydrogen Gas in Bulk Water". United States. doi:10.1021/jp075459v. https://www.osti.gov/servlets/purl/1426949.
@article{osti_1426949,
title = {Studies of the Thermodynamic Properties of Hydrogen Gas in Bulk Water},
author = {Sabo, Dubravko and Varma, Sameer and Martin, Marcus G. and Rempe, Susan B.},
abstractNote = {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.},
doi = {10.1021/jp075459v},
journal = {Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry},
number = 3,
volume = 112,
place = {United States},
year = {2007},
month = {12}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 26 works
Citation information provided by
Web of Science

Save / Share: