Effect of the THF molecules on the hydrate cavities formation with adding NaCL molecules into the modeling system

Результат исследования: Научные публикации в периодических изданияхстатья по материалам конференциирецензирование

Аннотация

In this work, using molecular dynamics methods by Gromacs package we simulate the hydrate formation in systems containing THF, water, and NACL molecules at different thermodynamic conditions and concentration of THF molecules. The curves of the number of hydrogen bonds are obtained depending on the simulation time at different temperatures. The computer simulations results show that the hydrogen bonds between THF and water molecules are relatively weak, with a maximum number of two water molecules hydrogen bonded to THF, but THF can facilitate water molecules rearrangement to form a pentagonal or hexagonal planar ring that is the part of clathrate cavity. In addition, the THF molecule can significantly increase the likelihood to form clathrate cavities suitable for the second guest molecule. The effect of THF molecules concentration on the hydrate cavities formation with adding NaCL molecules into the modeling system is shown. In this work, data are obtained on the magnitude of torsion angles, the percentage of which increases depending on the simulation time, which allows concluding that labile large and small cavities of sII hydrates are formed. The increase in the THF molecules concentration is shown to lead to a decrease in the hydrogen bonds number of water molecules in the simulated system.

Язык оригиналаанглийский
Номер статьи012077
ЖурналJournal of Physics: Conference Series
Том2057
Номер выпуска1
DOI
СостояниеОпубликовано - 8 нояб. 2021
Событие6th All-Russian Conference on Thermophysics and Physical Hydrodynamics, TPH 2021 and the School for Young Scientists on Thermal Physics and Physical Hydrodynamics: Modern Challenges, TPHMC2021 - Sevastopol, Украина
Продолжительность: 22 авг. 202129 авг. 2021

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