Modelling thermodynamic properties of mixed ozone and argon hydrates using quantum chemistry methods

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Modelling thermodynamic properties of mixed ozone and argon hydrates using quantum chemistry methods. / Yu Bozhko, Yu ; Gets, K. V.; Zhdanov, R. K. и др.

в: Journal of Physics: Conference Series, Том 1128, № 1, 012084, 07.12.2018.

Результаты исследований: Научные публикации в периодических изданиях › статья по материалам конференции › Рецензирование

BibTeX

@article{ce97691280f14ffbb5dd7f9cbb7c209d,

title = "Modelling thermodynamic properties of mixed ozone and argon hydrates using quantum chemistry methods",

abstract = "Ozone is a gas in demand in industry and medicine. The issue of its storage is acute so far and is connected with the search for the most suitable second guest gas enhancing ozone storage. This paper is devoted to the study of the stability of the SI and SII cage structures in the presence of a mixture of ozone and argon using the density function method. Carried out modeling allowed finding stable molecular structures and determining the thermodynamic conditions of hydrate stability for the O3 + Ar gas mixture. In addition the electron density distribution and stabilization energies were calculated that could be useful in experimental investigation.",

author = "{Yu Bozhko}, Yu and Gets, {K. V.} and Zhdanov, {R. K.} and Subbotin, {O. S.}",

note = "Publisher Copyright: {\textcopyright} 2018 Institute of Physics Publishing. All rights reserved.; 3rd All-Russian Scientific Conference Thermophysics and Physical Hydrodynamics with the School for Young Scientists, TPH 2018 ; Conference date: 10-09-2018 Through 16-09-2018",

year = "2018",

month = dec,

day = "7",

doi = "10.1088/1742-6596/1128/1/012084",

language = "English",

volume = "1128",

journal = "Journal of Physics: Conference Series",

issn = "1742-6588",

publisher = "IOP Publishing Ltd.",

number = "1",

}

RIS

TY - JOUR

T1 - Modelling thermodynamic properties of mixed ozone and argon hydrates using quantum chemistry methods

AU - Yu Bozhko, Yu

AU - Gets, K. V.

AU - Zhdanov, R. K.

AU - Subbotin, O. S.

PY - 2018/12/7

Y1 - 2018/12/7

N2 - Ozone is a gas in demand in industry and medicine. The issue of its storage is acute so far and is connected with the search for the most suitable second guest gas enhancing ozone storage. This paper is devoted to the study of the stability of the SI and SII cage structures in the presence of a mixture of ozone and argon using the density function method. Carried out modeling allowed finding stable molecular structures and determining the thermodynamic conditions of hydrate stability for the O3 + Ar gas mixture. In addition the electron density distribution and stabilization energies were calculated that could be useful in experimental investigation.

AB - Ozone is a gas in demand in industry and medicine. The issue of its storage is acute so far and is connected with the search for the most suitable second guest gas enhancing ozone storage. This paper is devoted to the study of the stability of the SI and SII cage structures in the presence of a mixture of ozone and argon using the density function method. Carried out modeling allowed finding stable molecular structures and determining the thermodynamic conditions of hydrate stability for the O3 + Ar gas mixture. In addition the electron density distribution and stabilization energies were calculated that could be useful in experimental investigation.

UR - http://www.scopus.com/inward/record.url?scp=85058674115&partnerID=8YFLogxK

U2 - 10.1088/1742-6596/1128/1/012084

DO - 10.1088/1742-6596/1128/1/012084

M3 - Conference article

AN - SCOPUS:85058674115

VL - 1128

JO - Journal of Physics: Conference Series

JF - Journal of Physics: Conference Series

SN - 1742-6588

IS - 1

M1 - 012084

T2 - 3rd All-Russian Scientific Conference Thermophysics and Physical Hydrodynamics with the School for Young Scientists, TPH 2018

Y2 - 10 September 2018 through 16 September 2018

ER -

ID: 17895907