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Molecular Dynamics Simulation of the Stability of Spherical Nanoclusters of Methane and Carbon Dioxide Hydrates. / Sizova, A. A.; Sizov, V. V.; Brodskaya, E. N.

In: Colloid Journal, Vol. 82, No. 2, 01.03.2020, p. 180-187.

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@article{f2d3ca34089b4cc8967d75ea6c9ad6e6,
title = "Molecular Dynamics Simulation of the Stability of Spherical Nanoclusters of Methane and Carbon Dioxide Hydrates",
abstract = "The stability of spherical nanoclusters of methane and carbon dioxide hydrates in the environment of supercooled water has been studied by the molecular dynamics method under the isochoric and isobaric conditions. The process of system melting has been considered within a temperature range of 180-280 K and at pressures of 1, 50, and 100 atm (under isobaric conditions). It has been shown that clusters of CO2 hydrate melt at temperatures lower than clusters of CH4 hydrate do. The difference between the melting temperatures of the hydrates is about 40 K, which is explained by the higher solubility of carbon dioxide in water. The diffusion coefficients calculated for water and the gases attest to different mechanisms of melting their hydrates. The stability of the hydrates under the isochoric conditions appears to be lower than that under the isobaric conditions. For simulation under isobaric conditions, changes in the pressure and the degree of carbon dioxide filling have no effect on the position of the range of melting of hydrate nanoclusters.",
keywords = "COMPUTER-SIMULATION, GAS, WATER",
author = "Sizova, {A. A.} and Sizov, {V. V.} and Brodskaya, {E. N.}",
note = "Sizova, A.A., Sizov, V.V. & Brodskaya, E.N. Molecular Dynamics Simulation of the Stability of Spherical Nanoclusters of Methane and Carbon Dioxide Hydrates. Colloid J 82, 180–187 (2020). https://doi.org/10.1134/S1061933X2002012X",
year = "2020",
month = mar,
day = "1",
doi = "10.1134/S1061933X2002012X",
language = "English",
volume = "82",
pages = "180--187",
journal = "Colloid Journal",
issn = "1061-933X",
publisher = "Pleiades Publishing",
number = "2",

}

RIS

TY - JOUR

T1 - Molecular Dynamics Simulation of the Stability of Spherical Nanoclusters of Methane and Carbon Dioxide Hydrates

AU - Sizova, A. A.

AU - Sizov, V. V.

AU - Brodskaya, E. N.

N1 - Sizova, A.A., Sizov, V.V. & Brodskaya, E.N. Molecular Dynamics Simulation of the Stability of Spherical Nanoclusters of Methane and Carbon Dioxide Hydrates. Colloid J 82, 180–187 (2020). https://doi.org/10.1134/S1061933X2002012X

PY - 2020/3/1

Y1 - 2020/3/1

N2 - The stability of spherical nanoclusters of methane and carbon dioxide hydrates in the environment of supercooled water has been studied by the molecular dynamics method under the isochoric and isobaric conditions. The process of system melting has been considered within a temperature range of 180-280 K and at pressures of 1, 50, and 100 atm (under isobaric conditions). It has been shown that clusters of CO2 hydrate melt at temperatures lower than clusters of CH4 hydrate do. The difference between the melting temperatures of the hydrates is about 40 K, which is explained by the higher solubility of carbon dioxide in water. The diffusion coefficients calculated for water and the gases attest to different mechanisms of melting their hydrates. The stability of the hydrates under the isochoric conditions appears to be lower than that under the isobaric conditions. For simulation under isobaric conditions, changes in the pressure and the degree of carbon dioxide filling have no effect on the position of the range of melting of hydrate nanoclusters.

AB - The stability of spherical nanoclusters of methane and carbon dioxide hydrates in the environment of supercooled water has been studied by the molecular dynamics method under the isochoric and isobaric conditions. The process of system melting has been considered within a temperature range of 180-280 K and at pressures of 1, 50, and 100 atm (under isobaric conditions). It has been shown that clusters of CO2 hydrate melt at temperatures lower than clusters of CH4 hydrate do. The difference between the melting temperatures of the hydrates is about 40 K, which is explained by the higher solubility of carbon dioxide in water. The diffusion coefficients calculated for water and the gases attest to different mechanisms of melting their hydrates. The stability of the hydrates under the isochoric conditions appears to be lower than that under the isobaric conditions. For simulation under isobaric conditions, changes in the pressure and the degree of carbon dioxide filling have no effect on the position of the range of melting of hydrate nanoclusters.

KW - COMPUTER-SIMULATION

KW - GAS

KW - WATER

UR - http://www.scopus.com/inward/record.url?scp=85083081479&partnerID=8YFLogxK

U2 - 10.1134/S1061933X2002012X

DO - 10.1134/S1061933X2002012X

M3 - Article

AN - SCOPUS:85083081479

VL - 82

SP - 180

EP - 187

JO - Colloid Journal

JF - Colloid Journal

SN - 1061-933X

IS - 2

ER -

ID: 70757227