Monte Carlo calculations of the free energy of binary sII hydrogen clathrate hydrates for identifying efficient promoter molecules
| Autor: | Herma M. Cuppen, Simon W. de Leeuw, Alexander A. Atamas, Marina V. Koudriachova |
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| Rok vydání: | 2013 |
| Předmět: |
Models
Molecular Hydrogen Clathrate hydrate Monte Carlo method chemistry.chemical_element 02 engineering and technology 010402 general chemistry 7. Clean energy 01 natural sciences symbols.namesake Materials Chemistry Molecule Physical and Theoretical Chemistry Theoretical Chemistry Furans Hydrogen bond Hydrogen clathrate Water 021001 nanoscience & nanotechnology 0104 chemical sciences Surfaces Coatings and Films Gibbs free energy Dipole chemistry Chemical physics ComputingMethodologies_DOCUMENTANDTEXTPROCESSING symbols Physical chemistry Thermodynamics 0210 nano-technology Monte Carlo Method |
| Zdroj: | Journal of Physical Chemistry B: Condensed Matter, Materials, Surfaces, Interfaces and Biophysical, 117, 4, pp. 1155-1165 Journal of Physical Chemistry B: Condensed Matter, Materials, Surfaces, Interfaces and Biophysical, 117, 1155-1165 The Journal of Physical Chemistry B |
| ISSN: | 1520-5207 1520-6106 |
| Popis: | The thermodynamics of binary sII hydrogen clathrates with secondary guest molecules is studied with Monte Carlo simulations. The small cages of the sII unit cell are occupied by one H(2) guest molecule. Different promoter molecules entrapped in the large cages are considered. Simulations are conducted at a pressure of 1000 atm in a temperature range of 233-293 K. To determine the stabilizing effect of different promoter molecules on the clathrate, the Gibbs free energy of fully and partially occupied sII hydrogen clathrates are calculated. Our aim is to predict what would be an efficient promoter molecule using properties such as size, dipole moment, and hydrogen bonding capability. The gas clathrate configurational and free energies are compared. The entropy makes a considerable contribution to the free energy and should be taken into account in determining stability conditions of binary sII hydrogen clathrates. |
| Databáze: | OpenAIRE |
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