Molecular simulation of methane hydrate growth confined into a silica pore
Financiaciado para publicación en acceso aberto: Universidade de Vigo/CISUG The growth of a methane hydrate seed within a silica slit pore of fixed width has been studied using All- Atom Molecular Dynamics (AA-MD). An AA force field has been used to describe the molecules of the solid silica substra...
| Published in: | Journal of Molecular Liquids |
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| Main Authors: | , , , , |
| Format: | Article in Journal/Newspaper |
| Language: | English |
| Published: |
Journal of Molecular Liquids
2022
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| Subjects: | |
| Online Access: | http://hdl.handle.net/11093/4134 https://doi.org/10.1016/j.molliq.2022.119698 https://linkinghub.elsevier.com/retrieve/pii/S0167732222012363 |
| Summary: | Financiaciado para publicación en acceso aberto: Universidade de Vigo/CISUG The growth of a methane hydrate seed within a silica slit pore of fixed width has been studied using All- Atom Molecular Dynamics (AA-MD). An AA force field has been used to describe the molecules of the solid silica substrate, with a-quartz crystalline structure. The crystallisation of hydrates in confined geometries is not well understood yet, and the objective of this work is to study the hydrate growth inside a silica pore using molecular simulation. Both NVT and NpT ensembles were used in the AA-MD simulations to analyse the hydrate growth from an initial seed. Results showed that the boundary conditions imposed by the nanometric slit pore yielded a hydrate with structural defects, filling the accessible space between the silica walls. The water molecules which were not incorporated to the initial seed hydrate formed a high density water layer trapped between the silica walls and the crystallised hydrate. These results provide an interesting insight into the hydrate crystallisation process in confined geometries, resembling those found in natural hydrate deposits. Ministerio de Ciencia e Innovación | Ref. PID2021-125081NB-I00 FEDER | Ref. SOE2/P1/P0823 Xunta de Galicia | Ref. FSE-GALICIA 2014–2020 Fundação para a Ciência e a Tecnologia | Ref. UIDB/50011/2020 Fundação para a Ciência e a Tecnologia | Ref. UIDP/50011/2020 Fundação para a Ciência e a Tecnologia | Ref. LA/ P/0006/2020 Ministerio de Ciencia e Innovación | Ref. PID2019-105898GA-C22 Comunidad de Madrid | Ref. APOYOJOVENES- 01HQ1S-129-B5E4MM |
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