TY - JOUR

T1 - Effect of the THF molecules on the hydrate cavities formation with adding NaCL molecules into the modeling system

AU - Bozhko, Y. Y.

AU - Zhdanov, R. K.

AU - Getz, K. V.

AU - Belosludov, V. R.

N1 - Funding Information: The reported study was funded by RFBR and MOST, project number 21-52-52001. Publisher Copyright: © 2021 Institute of Physics Publishing. All rights reserved.

PY - 2021/11/8

Y1 - 2021/11/8

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85119584593&partnerID=8YFLogxK

U2 - 10.1088/1742-6596/2057/1/012077

DO - 10.1088/1742-6596/2057/1/012077

M3 - Conference article

AN - SCOPUS:85119584593

VL - 2057

JO - Journal of Physics: Conference Series

JF - Journal of Physics: Conference Series

SN - 1742-6588

IS - 1

M1 - 012077

T2 - 6th 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

Y2 - 22 August 2021 through 29 August 2021

ER -