Studies of the Thermodynamic Properties of Hydrogen Gas in Bulk Water

Sabo, Dubravko; Varma, Sameer; Martin, Marcus G.; Rempe, Susan B.

doi:10.1021/jp075459v

Studies of the Thermodynamic Properties of Hydrogen Gas in Bulk Water

Journal Article · Sat Dec 22 23:00:00 EST 2007 · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry

DOI:https://doi.org/10.1021/jp075459v· OSTI ID:1426949

Sabo, Dubravko ^[1]; Varma, Sameer ^[1]; Martin, Marcus G. ^[1]; Rempe, Susan B. ^[1]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

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.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1426949

Report Number(s):: SAND--2007-1644J; 524421

Journal Information:: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry, Journal Name: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry Journal Issue: 3 Vol. 112; ISSN 1520-6106

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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