First-Principle Molecular Dynamics Study of Methane Hydrate
| العنوان: | First-Principle Molecular Dynamics Study of Methane Hydrate |
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| المؤلفون: | M B Yunusov, R M Khusnutdinov |
| المصدر: | Journal of Physics: Conference Series. 2270:012052 |
| بيانات النشر: | IOP Publishing, 2022. |
| سنة النشر: | 2022 |
| مصطلحات موضوعية: | History, Computer Science Applications, Education |
| الوصف: | Currently, much attention of the scientific community and the gas industry is focused on the structural, physical and thermodynamic properties of gas hydrates. This interest is explained by the fact that there is a prospect of using natural gas hydrates as a new fuel source. This article presents the results obtained during the first-principle molecular dynamic study of the thermal and electronic properties of hydrates. For hydrates of methane with cubic sI and hexagonal sH configurations, the average heat capacity Cv was computed. The densities of electronic states are studied for filled and unfilled configurations of sI and sH hydrates. The spectra of electron energy were calculated for sI hydrate, which has unfilled molecular cages. Also, for methane and ethane hydrates, the binding energies between the framework and the gas molecule are calculated. |
| تدمد: | 1742-6596 1742-6588 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::3af7ac9a355c0060703fed87c28904cb https://doi.org/10.1088/1742-6596/2270/1/012052 |
| حقوق: | OPEN |
| رقم الأكسشن: | edsair.doi...........3af7ac9a355c0060703fed87c28904cb |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 17426596 17426588 |
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