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Molecular Simulation Volume 32, 2006 - Issue 3-4: SPECIAL ISSUE: FRONTIERS OF MOLECULAR SIMULATION
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Original Articles

Molecular studies of the structural properties of hydrogen gas in bulk water

D. Sabo Computational Bioscience, Sandia National Laboratories, MS 1413 & 0310, Albuquerque, New Mexico, 87185, USACorrespondence[email protected]
,
S. B. Rempe Computational Bioscience, Sandia National Laboratories, MS 1413 & 0310, Albuquerque, New Mexico, 87185, USACorrespondence[email protected]
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,
J. A. Greathouse Geochemistry, Sandia National Laboratories, MS 0754, Albuquerque, New Mexico, 87185, USA
&
M. G. Martin Multiscale Computational Materials Methods, Sandia National Laboratories, MS 1110, Albuquerque, NM, 87185, USA
Pages 269-278 | Received 01 Mar 2006, Accepted 01 Mar 2006, Published online: 31 Jan 2007

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Mangesh I. Chaudhari, Lawrence R. Pratt & Susan B. Rempe. (2018) Utility of chemical computations in predicting solution free energies of metal ions. Molecular Simulation 44:2, pages 110-116.
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Marcus G. Martin. (2013) MCCCS Towhee: a tool for Monte Carlo molecular simulation. Molecular Simulation 39:14-15, pages 1212-1222.
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Articles from other publishers (19)

Jerry P. Owusu, Konstantinos Karalis, Nikolaos I. Prasianakis & Sergey V. Churakov. (2022) Mobility of Dissolved Gases in Smectites under Saturated Conditions: Effects of Pore Size, Gas Types, Temperature, and Surface Interaction. The Journal of Physical Chemistry C 126:40, pages 17441-17455.
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Qazi Nasir, Humbul Suleman, Israf Ud Din & Yasir Elsheikh Elfadol. (2022) A multi-layer perceptron neural network model for predicting the hydrate equilibrium conditions in multi-component hydrocarbon systems. Neural Computing and Applications 34:18, pages 15863-15887.
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A. Muralidharan, L.R. Pratt, M.I. Chaudhari & S.B. Rempe. (2019) Quasi-chemical theory for anion hydration and specific ion effects: (aq) vs. (aq) . Chemical Physics Letters 737, pages 100037.
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Ioannis N. Tsimpanogiannis & Ioannis G. Economou. (2018) Monte Carlo simulation studies of clathrate hydrates: A review. The Journal of Supercritical Fluids 134, pages 51-60.
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Greeshma Gadikota, Baptiste Dazas, Gernot Rother, Michael C. Cheshire & Ian C. Bourg. (2017) Hydrophobic Solvation of Gases (CO 2 , CH 4 , H 2 , Noble Gases) in Clay Interlayer Nanopores . The Journal of Physical Chemistry C 121:47, pages 26539-26550.
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Lawrence R. Pratt, Mangesh I. Chaudhari & Susan B. Rempe. (2016) Statistical Analyses of Hydrophobic Interactions: A Mini-Review. The Journal of Physical Chemistry B 120:27, pages 6455-6460.
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Maciej Śmiechowski. (2015) Molecular hydrogen solvated in water – A computational study. The Journal of Chemical Physics 143:24.
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Mangesh I. Chaudhari, Marielle Soniat & Susan B. Rempe. (2015) Octa-Coordination and the Aqueous Ba 2+ Ion . The Journal of Physical Chemistry B 119:28, pages 8746-8753.
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Marielle Soniat, David M. Rogers & Susan B. Rempe. (2015) Dispersion- and Exchange-Corrected Density Functional Theory for Sodium Ion Hydration. Journal of Chemical Theory and Computation 11:7, pages 2958-2967.
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Sheida Shahnazar & Nurul Hasan. (2014) Gas hydrate formation condition: Review on experimental and modeling approaches. Fluid Phase Equilibria 379, pages 72-85.
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Grigory S. Smirnov & Vladimir V. Stegailov. (2013) Toward Determination of the New Hydrogen Hydrate Clathrate Structures. The Journal of Physical Chemistry Letters 4:21, pages 3560-3564.
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S. Mondal, S. Ghosh & P. K. Chattaraj. (2012) A molecular dynamics study on sI hydrogen hydrate. Journal of Molecular Modeling 19:7, pages 2785-2790.
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Dian Jiao & Susan B. Rempe. (2012) Combined Density Functional Theory (DFT) and Continuum Calculations of p K a in Carbonic Anhydrase . Biochemistry 51:30, pages 5979-5989.
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David M. Rogers, Dian Jiao, Lawrence R. Pratt & Susan B. Rempe. 2012. Annual Reports in Computational Chemistry Volume 8. Annual Reports in Computational Chemistry Volume 8 71 127 .
Dian Jiao & Susan B. Rempe. (2011) CO2 solvation free energy using quasi-chemical theory. The Journal of Chemical Physics 134:22.
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Hamid Erfan-Niya, Hamid Modarress & Esmaeil Zaminpayma. (2011) Molecular dynamics study on the structure I clathrate-hydrate of methane+ethane mixture. Energy Conversion and Management 52:1, pages 523-531.
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Guang-Jun Guo, Yi-Gang Zhang, Meng Li & Chang-Hua Wu. (2008) Can the dodecahedral water cluster naturally form in methane aqueous solutions? A molecular dynamics study on the hydrate nucleation mechanisms. The Journal of Chemical Physics 128:19.
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Dubravko Sabo, Sameer Varma, Marcus G. Martin & Susan B. Rempe. (2007) Studies of the Thermodynamic Properties of Hydrogen Gas in Bulk Water. The Journal of Physical Chemistry B 112:3, pages 867-876.
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Terry J. Frankcombe & Geert-Jan Kroes. (2007) Molecular Dynamics Simulations of Type-sII Hydrogen Clathrate Hydrate Close to Equilibrium Conditions. The Journal of Physical Chemistry C 111:35, pages 13044-13052.
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