Simulation of the THF hydrate-water interfacial free energy from computer simulation
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arXiv
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| Main Authors: | , , , , |
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| Format: | Preprint |
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2024
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| _version_ | 1866910575673475072 |
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| author | Torrejón, Miguel J. Romero-Guzmán, Cristóbal Piñeiro, Manuel M. Blas, Felipe J. Algaba, Jesús |
| author_facet | Torrejón, Miguel J. Romero-Guzmán, Cristóbal Piñeiro, Manuel M. Blas, Felipe J. Algaba, Jesús |
| contents | In this work, the tetrahydrofuran (THF) hydrate-water interfacial free energy is determined at $500\,\text{bar}$, at one point of the univariant two-phase coexistence line of the THF hydrate, by molecular dynamics simulation. The Mold Integration-Host methodology, an extension of the original Mold Integration technique to deal with hydrate-fluid interfaces, is used to calculate the interfacial energy. Water is described using the well-known TIP4P/Ice model and THF is described using a rigid version of the TraPPE model. We have recently used the combination of these two models to accurately describe the univariant two-phase dissociation line of the THF hydrate, in a wide range of pressures, from computer simulation [J. Chem. Phys. 160, 164718 (2024)]. The THF hydrate-water interfacial free energy predicted in this work is compared with the only experimental data available in the literature. The value obtained, $27(2)\,\text{mJ/m}^{2}$, is in excellent agreement with the experimental data taken from the literature, $24(8)\,\text{mJ/m}^{2}$. To the best of our knowledge, this is the first time that the THF hydrate-water interfacial free energy is predicted from computer simulation. This work confirms that the Mold Integration technique can be used with confidence to predict solid-fluid interfaces of complex structures, including hydrates that exhibit sI and sII crystallographic structures. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2408_13321 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Simulation of the THF hydrate-water interfacial free energy from computer simulation Torrejón, Miguel J. Romero-Guzmán, Cristóbal Piñeiro, Manuel M. Blas, Felipe J. Algaba, Jesús Soft Condensed Matter In this work, the tetrahydrofuran (THF) hydrate-water interfacial free energy is determined at $500\,\text{bar}$, at one point of the univariant two-phase coexistence line of the THF hydrate, by molecular dynamics simulation. The Mold Integration-Host methodology, an extension of the original Mold Integration technique to deal with hydrate-fluid interfaces, is used to calculate the interfacial energy. Water is described using the well-known TIP4P/Ice model and THF is described using a rigid version of the TraPPE model. We have recently used the combination of these two models to accurately describe the univariant two-phase dissociation line of the THF hydrate, in a wide range of pressures, from computer simulation [J. Chem. Phys. 160, 164718 (2024)]. The THF hydrate-water interfacial free energy predicted in this work is compared with the only experimental data available in the literature. The value obtained, $27(2)\,\text{mJ/m}^{2}$, is in excellent agreement with the experimental data taken from the literature, $24(8)\,\text{mJ/m}^{2}$. To the best of our knowledge, this is the first time that the THF hydrate-water interfacial free energy is predicted from computer simulation. This work confirms that the Mold Integration technique can be used with confidence to predict solid-fluid interfaces of complex structures, including hydrates that exhibit sI and sII crystallographic structures. |
| title | Simulation of the THF hydrate-water interfacial free energy from computer simulation |
| topic | Soft Condensed Matter |
| url | https://arxiv.org/abs/2408.13321 |