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

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:

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

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

Publication Date:: Sun Dec 23 00:00:00 EST 2007

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.

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                    Sabo, Dubravko, Varma, Sameer, Martin, Marcus G., & Rempe, Susan B. Studies of the Thermodynamic Properties of Hydrogen Gas in Bulk Water.  United States.  https://doi.org/10.1021/jp075459v

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                    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.  https://doi.org/10.1021/jp075459v.  https://www.osti.gov/servlets/purl/1426949.

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@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         = {Sun Dec 23 00:00:00 EST 2007},

  month        = {Sun Dec 23 00:00:00 EST 2007}

}

Copy to clipboard

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https://doi.org/10.1021/jp075459v

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Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions
journal, February 2018

Chaudhari, Mangesh I.; Muralidharan, Ajay; Pratt, Lawrence R.
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Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions
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Chaudhari, Mangesh I.; Muralidharan, Ajay; Pratt, Lawrence R.
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Quasi-chemical theory of F ⁻ (aq): The “no split occupancies rule” revisited
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Title: Studies of the Thermodynamic Properties of Hydrogen Gas in Bulk Water

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The rotational Raman spectrum of H2 in water
journal, January 1989

Calculation of the rotational Raman spectrum of H₂dissolved in water
journal, July 1992

Quantum molecular dynamics studies of H₂ transport in water
journal, March 1996

Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble
journal, July 1987

Phase equilibria by simulation in the Gibbs ensemble: Alternative derivation, generalization and application to mixture and membrane equilibria
journal, March 1988

Novel Configurational-Bias Monte Carlo Method for Branched Molecules. Transferable Potentials for Phase Equilibria. 2. United-Atom Description of Branched Alkanes
journal, May 1999

The missing term in effective pair potentials
journal, November 1987

Potential-distribution theory and the statistical mechanics of fluids
journal, March 1982

Free energy of liquid water on the basis of quasichemical theory and ab initio molecular dynamics
journal, October 2003

An analysis of molecular packing and chemical association in liquid water using quasichemical theory
journal, June 2006

The Hydration Number of Li ⁺ in Liquid Water
journal, February 2000

The hydration number of Na+ in liquid water
journal, July 2001

Absolute hydration free energies of ions, ion–water clusters, and quasichemical theory
journal, August 2003

Inner shell definition and absolute hydration free energy of K ⁺ (aq) on the basis of quasi-chemical theory and ab initio molecular dynamics
journal, January 2004

Ab initio molecular dynamics and quasichemical study of H+(aq)
journal, April 2005

Coordination numbers of alkali metal ions in aqueous solutions
journal, December 2006

Tuning Ion Coordination Architectures to Enable Selective Partitioning
journal, August 2007

Electrostatics of nanosystems: Application to microtubules and the ribosome
journal, August 2001

Optimized atomic radii for quantum dielectric continuum solvation models
journal, September 1995

Hydrolysis of Ferric Ion in Water and Conformational Equilibrium
journal, May 1998

Interaction energies of van der Waals and hydrogen bonded systems calculated using density functional theory: Assessing the PW91 model
journal, March 2001

From The Cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties
journal, February 2004

Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis
journal, April 1990

Ionization States of Residues in OmpF and Mutants: Effects of Dielectric Constant and Interactions between Residues
journal, February 2004

Enthalpy−Entropy and Cavity Decomposition of Alkane Hydration Free Energies: Numerical Results and Implications for Theories of Hydrophobic Solvation
journal, July 2000

Scaling of Hydrophobic Solvation Free Energies ^†
journal, July 2001

Hydrophobicity at Small and Large Length Scales
journal, June 1999

Temperature and length scale dependence of hydrophobic effects and their possible implications for protein folding
journal, July 2000

The Structure and Entropy of Ice and of Other Crystals with Some Randomness of Atomic Arrangement
journal, December 1935

Cages of Water Coordinating Kr in Aqueous Solution
journal, November 2003

A configuration bias Monte Carlo method for water
journal, May 1995

Calculation of free‐energy differences from computer simulations of initial and final states
journal, August 1996

Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions
journal, February 2018

Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions
journal, February 2018

Quasi-chemical theory of F ⁻ (aq): The “no split occupancies rule” revisited
journal, October 2017

Case study of Rb+(aq), quasi-chemical theory of ion hydration, and the no split occupancies rule
journal, January 2013

Ab initio molecular dynamics calculations of ion hydration free energies
text, January 2009

Utility of chemical computations in predicting solution free energies of metal ions
journal, June 2017

CO ₂ solvation free energy using quasi-chemical theory
journal, June 2011

Ab initio molecular dynamics calculations of ion hydration free energies
journal, May 2009

Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions
journal, October 2017

MCCCS Towhee: a tool for Monte Carlo molecular simulation
journal, December 2013