New sights on derived behaviors of methane hydrate molecular structure in Na+/Cl- ions invading process

Journal of Molecular Liquids(2023)

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摘要
•NaCl ions are drove into MH phase via electric field to form metastable structures.•The structures evolution of Na+/Cl- hydrate shows randomness in invasion process.•Electrostatic field changed MH stability by effecting orientation of water molecules.•Free energy-barrier decreased in ions invasion process under the electrostatic field.•Na+/Cl- are hydrated in MH phase and have similar hydration shell with solution.
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关键词
Methane hydrate,Molecular dynamics,Electric field,Na+/Cl-,Molecular structure
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