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Modeling of Structure H Carbon Dioxide Clathrate Hydrates: Guest–Lattice Energies, Crystal Structure, and Pressure Dependencies
[Image: see text] We performed first-principles computations to investigate the complex interplay of molecular interaction energies in determining the lattice structure and stability of CO(2)@sH clathrate hydrates. Density functional theory computations using periodic boundary conditions were employ...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9465682/ https://www.ncbi.nlm.nih.gov/pubmed/36110497 http://dx.doi.org/10.1021/acs.jpcc.2c04140 |