Calculation of Chemical Potential of a Molecule on the Basis of Radial Distribution Functions

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Calculation of Chemical Potential of a Molecule on the Basis of Radial Distribution Functions. / Volkov, N. A.; Gonorovskaya, E. V.; Shchekin, A. K.; Vorontsov-Velyaminov, P. N.

в: Colloid Journal, Том 82, № 6, 11.2020, стр. 634-640.

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

BibTeX

@article{c4557c848e7f4f2d9f5d6f78826c5bf0,

title = "Calculation of Chemical Potential of a Molecule on the Basis of Radial Distribution Functions",

abstract = "Abstract: The work is devoted to the application of the Hill method for calculating the chemical potential of a molecule in the one-component homogeneous molecular system within computer simulations. This method is based on the double integration of molecular radial distribution functions, which depend on the additional parameter that controls the strength of interactions between the molecules. The results of calculating the chemical potential of the argon molecule by the Hill method are compared with our data obtained by two other methods: the Widom test-particle method and the extended ensemble method within the Wang–Landau algorithm.",

keywords = "EQUATION-OF-STATE, FREE-ENERGY",

author = "Volkov, {N. A.} and Gonorovskaya, {E. V.} and Shchekin, {A. K.} and Vorontsov-Velyaminov, {P. N.}",

note = "Volkov, N.A., Gonorovskaya, E.V., Shchekin, A.K. et al. Calculation of Chemical Potential of a Molecule on the Basis of Radial Distribution Functions. Colloid J 82, 634–640 (2020). https://doi.org/10.1134/S1061933X20060198",

year = "2020",

month = nov,

doi = "10.1134/S1061933X20060198",

language = "English",

volume = "82",

pages = "634--640",

journal = "Colloid Journal",

issn = "1061-933X",

publisher = "Pleiades Publishing",

number = "6",

}

RIS

TY - JOUR

T1 - Calculation of Chemical Potential of a Molecule on the Basis of Radial Distribution Functions

AU - Volkov, N. A.

AU - Gonorovskaya, E. V.

AU - Shchekin, A. K.

AU - Vorontsov-Velyaminov, P. N.

N1 - Volkov, N.A., Gonorovskaya, E.V., Shchekin, A.K. et al. Calculation of Chemical Potential of a Molecule on the Basis of Radial Distribution Functions. Colloid J 82, 634–640 (2020). https://doi.org/10.1134/S1061933X20060198

PY - 2020/11

Y1 - 2020/11

N2 - Abstract: The work is devoted to the application of the Hill method for calculating the chemical potential of a molecule in the one-component homogeneous molecular system within computer simulations. This method is based on the double integration of molecular radial distribution functions, which depend on the additional parameter that controls the strength of interactions between the molecules. The results of calculating the chemical potential of the argon molecule by the Hill method are compared with our data obtained by two other methods: the Widom test-particle method and the extended ensemble method within the Wang–Landau algorithm.

AB - Abstract: The work is devoted to the application of the Hill method for calculating the chemical potential of a molecule in the one-component homogeneous molecular system within computer simulations. This method is based on the double integration of molecular radial distribution functions, which depend on the additional parameter that controls the strength of interactions between the molecules. The results of calculating the chemical potential of the argon molecule by the Hill method are compared with our data obtained by two other methods: the Widom test-particle method and the extended ensemble method within the Wang–Landau algorithm.

KW - EQUATION-OF-STATE

KW - FREE-ENERGY

UR - http://www.scopus.com/inward/record.url?scp=85096561641&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/528b691f-daca-325d-ba54-113a4deb4255/

U2 - 10.1134/S1061933X20060198

DO - 10.1134/S1061933X20060198

M3 - Article

AN - SCOPUS:85096561641

VL - 82

SP - 634

EP - 640

JO - Colloid Journal

JF - Colloid Journal

SN - 1061-933X

IS - 6

ER -

ID: 71305723