A Molecular Dynamics Study of the Influence of Low-Dosage Methanol on Hydrate Formation in Seawater and Pure Water Metastable Solutions of Methane

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A Molecular Dynamics Study of the Influence of Low-Dosage Methanol on Hydrate Formation in Seawater and Pure Water Metastable Solutions of Methane. / Belosludov, Rodion V.; Gets, Kirill V.; Zhdanov, Ravil K. и др.

в: Journal of Marine Science and Engineering, Том 12, № 9, 1626, 09.2024.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

BibTeX

@article{1c8cb5ba81b3465d9b32937529b299f9,

title = "A Molecular Dynamics Study of the Influence of Low-Dosage Methanol on Hydrate Formation in Seawater and Pure Water Metastable Solutions of Methane",

abstract = "The behavior of low concentrations of methanol (0.5 and 1.0 wt% of water) as a promoter for hydrate formation in seawater or pure water metastable solutions of methane was investigated using the classical molecular dynamics method at moderate temperature and pressure. The influence of methanol on the dynamics of the re-arrangement of the hydrogen bond network in seawater and pure water solutions of methane was studied by calculating order parameters of the tetrahedral environment and intermolecular torsion angles for water molecules, as well as by calculating the number of hydrogen bonds, hydrate, and hydrate-like cavities. It was found that hydrate nucleation can be considered a collective process in which the rate of hydrate growth is faster in systems with low concentrations of methanol, and confident hydrate growth begins earlier in a metastable solution without sea salt with a small amount of methanol than in systems without methanol.",

keywords = "computer simulation, gas hydrates, intramolecular hydrogen bonds, nucleation mechanism, seawater",

author = "Belosludov, {Rodion V.} and Gets, {Kirill V.} and Zhdanov, {Ravil K.} and Bozhko, {Yulia Y.} and Belosludov, {Vladimir R.}",

note = "This research was funded by the Russian Science Foundation, grant number 22-19-00428 (https://rscf.ru/project/22-19-00428/, accessed on 29 August 2024).",

year = "2024",

month = sep,

doi = "10.3390/jmse12091626",

language = "English",

volume = "12",

journal = "Journal of Marine Science and Engineering",

issn = "2077-1312",

publisher = "Multidisciplinary Digital Publishing Institute (MDPI)",

number = "9",

}

RIS

TY - JOUR

T1 - A Molecular Dynamics Study of the Influence of Low-Dosage Methanol on Hydrate Formation in Seawater and Pure Water Metastable Solutions of Methane

AU - Belosludov, Rodion V.

AU - Gets, Kirill V.

AU - Zhdanov, Ravil K.

AU - Bozhko, Yulia Y.

AU - Belosludov, Vladimir R.

N1 - This research was funded by the Russian Science Foundation, grant number 22-19-00428 (https://rscf.ru/project/22-19-00428/, accessed on 29 August 2024).

PY - 2024/9

Y1 - 2024/9

N2 - The behavior of low concentrations of methanol (0.5 and 1.0 wt% of water) as a promoter for hydrate formation in seawater or pure water metastable solutions of methane was investigated using the classical molecular dynamics method at moderate temperature and pressure. The influence of methanol on the dynamics of the re-arrangement of the hydrogen bond network in seawater and pure water solutions of methane was studied by calculating order parameters of the tetrahedral environment and intermolecular torsion angles for water molecules, as well as by calculating the number of hydrogen bonds, hydrate, and hydrate-like cavities. It was found that hydrate nucleation can be considered a collective process in which the rate of hydrate growth is faster in systems with low concentrations of methanol, and confident hydrate growth begins earlier in a metastable solution without sea salt with a small amount of methanol than in systems without methanol.

AB - The behavior of low concentrations of methanol (0.5 and 1.0 wt% of water) as a promoter for hydrate formation in seawater or pure water metastable solutions of methane was investigated using the classical molecular dynamics method at moderate temperature and pressure. The influence of methanol on the dynamics of the re-arrangement of the hydrogen bond network in seawater and pure water solutions of methane was studied by calculating order parameters of the tetrahedral environment and intermolecular torsion angles for water molecules, as well as by calculating the number of hydrogen bonds, hydrate, and hydrate-like cavities. It was found that hydrate nucleation can be considered a collective process in which the rate of hydrate growth is faster in systems with low concentrations of methanol, and confident hydrate growth begins earlier in a metastable solution without sea salt with a small amount of methanol than in systems without methanol.

KW - computer simulation

KW - gas hydrates

KW - intramolecular hydrogen bonds

KW - nucleation mechanism

KW - seawater

UR - https://www.scopus.com/record/display.uri?eid=2-s2.0-85205236044&origin=inward&txGid=d9e1802c53a4683f1db679b4948f56c7

UR - https://www.mendeley.com/catalogue/4531af42-d3cd-3b64-a390-d0f4525eaed5/

U2 - 10.3390/jmse12091626

DO - 10.3390/jmse12091626

M3 - Article

VL - 12

JO - Journal of Marine Science and Engineering

JF - Journal of Marine Science and Engineering

SN - 2077-1312

IS - 9

M1 - 1626

ER -

ID: 60815962