Molecular Modeling of Gas Hydrates
Trapping of gas molecules is the essential step in surface chemistry. Interactions of molecules with ice surfaces are specially interesting for atmospheric chemistry. Experiments have suggested that different gas, like carbon monoxide, carbon-di-oxide, methane, nitrogen oxide, and ideal gasses like...
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fttntechojs:oai:ojs.publish.tntech.edu:article/1031 2023-05-15T16:37:34+02:00 Molecular Modeling of Gas Hydrates Evans, Matthew 2022-05-20 https://publish.tntech.edu/index.php/PSRCI/article/view/1031 unknown Tennessee Tech University https://publish.tntech.edu/index.php/PSRCI/article/view/1031 Copyright (c) 2022 Matthew Evans Proceedings of Student Research and Creative Inquiry Day; Vol. 6 (2022) info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion 2022 fttntechojs 2022-05-22T16:41:59Z Trapping of gas molecules is the essential step in surface chemistry. Interactions of molecules with ice surfaces are specially interesting for atmospheric chemistry. Experiments have suggested that different gas, like carbon monoxide, carbon-di-oxide, methane, nitrogen oxide, and ideal gasses like helium, xenon, krypton, etc, can penetrate ice and form a gas hydrate compound. This compound is defined as a gas molecule entrapped in a hydrogen-bonded water cage. Gas hydrates are abundant in deep water ocean sediments, near seafloor, in permafrost regions, and in interstellar mediums. In the current study we will consider different size water clusters (H2O)12-30 and entrapment of different gas molecules inside these clusters. We will investigate the structural deformation/reorganization of the water molecules in the water clusters by entrapment of different gas molecules. Matlab for coding, Gaussian for calculations and Avogadro for visualization will be used. Several different level of theory for calculation such as, MP2 and DFT (BLYP and/or B3LYP) and Pople type basis set such as, 6-31g** , 6-311++g** and/or Dunning basis sets, like cc-pVDZ, aug-cc-pVDZ etc will be considered for this research project. Article in Journal/Newspaper Ice permafrost TTU Published Journals @ Volpe Library |
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TTU Published Journals @ Volpe Library |
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Trapping of gas molecules is the essential step in surface chemistry. Interactions of molecules with ice surfaces are specially interesting for atmospheric chemistry. Experiments have suggested that different gas, like carbon monoxide, carbon-di-oxide, methane, nitrogen oxide, and ideal gasses like helium, xenon, krypton, etc, can penetrate ice and form a gas hydrate compound. This compound is defined as a gas molecule entrapped in a hydrogen-bonded water cage. Gas hydrates are abundant in deep water ocean sediments, near seafloor, in permafrost regions, and in interstellar mediums. In the current study we will consider different size water clusters (H2O)12-30 and entrapment of different gas molecules inside these clusters. We will investigate the structural deformation/reorganization of the water molecules in the water clusters by entrapment of different gas molecules. Matlab for coding, Gaussian for calculations and Avogadro for visualization will be used. Several different level of theory for calculation such as, MP2 and DFT (BLYP and/or B3LYP) and Pople type basis set such as, 6-31g** , 6-311++g** and/or Dunning basis sets, like cc-pVDZ, aug-cc-pVDZ etc will be considered for this research project. |
format |
Article in Journal/Newspaper |
author |
Evans, Matthew |
spellingShingle |
Evans, Matthew Molecular Modeling of Gas Hydrates |
author_facet |
Evans, Matthew |
author_sort |
Evans, Matthew |
title |
Molecular Modeling of Gas Hydrates |
title_short |
Molecular Modeling of Gas Hydrates |
title_full |
Molecular Modeling of Gas Hydrates |
title_fullStr |
Molecular Modeling of Gas Hydrates |
title_full_unstemmed |
Molecular Modeling of Gas Hydrates |
title_sort |
molecular modeling of gas hydrates |
publisher |
Tennessee Tech University |
publishDate |
2022 |
url |
https://publish.tntech.edu/index.php/PSRCI/article/view/1031 |
genre |
Ice permafrost |
genre_facet |
Ice permafrost |
op_source |
Proceedings of Student Research and Creative Inquiry Day; Vol. 6 (2022) |
op_relation |
https://publish.tntech.edu/index.php/PSRCI/article/view/1031 |
op_rights |
Copyright (c) 2022 Matthew Evans |
_version_ |
1766027869575708672 |