Key Thermodynamic Characteristics of Nucleation on Charged and Neutral Cores of Molecular Sizes in Terms of the Gradient Density Functional Theory

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Key Thermodynamic Characteristics of Nucleation on Charged and Neutral Cores of Molecular Sizes in Terms of the Gradient Density Functional Theory. / Shchekin, A. K.; Lebedeva, T. S.; Tatyanenko, D. V.

в: Colloid Journal, Том 78, № 4, 20.07.2016, стр. 553–565.

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

BibTeX

@article{b16570e68cbb4e74b461fa3f37b43afe,

title = "Key Thermodynamic Characteristics of Nucleation on Charged and Neutral Cores of Molecular Sizes in Terms of the Gradient Density Functional Theory",

abstract = "The gradient density functional theory and Carnahan–Starling model formulated for describing the contribution of solid spheres have been used to calculate the profiles of condensate density in small critical droplets resulting from homogeneous nucleation, as well as in stable and critical droplets formed via heterogeneous nucleation on solid charged and neutral condensation cores with molecular sizes. The calculations performed for water and argon at different values of condensate chemical potential have yielded the heights of the activation barriers for homo and heterogeneous nucleation as functions of vapor supersaturation at preset system temperatures. The interaction of condensate molecules with a solid core has been described by the resultant potential of molecular attractive forces. In the case of a charged core, the long range Coulomb potential of electric forces has additionally been taken into account. Dielectric permittivities have been calculated as known functions of the local density of a fluid",

keywords = "nucleation, droplet, DFT, density profile, electric field, thermodynamics",

author = "Shchekin, {A. K.} and Lebedeva, {T. S.} and Tatyanenko, {D. V.}",

note = "Shchekin, A.K., Lebedeva, T.S. & Tatyanenko, D.V. Key thermodynamic characteristics of nucleation on charged and neutral cores of molecular sizes in terms of the gradient density functional theory. Colloid J 78, 553–565 (2016). https://doi.org/10.1134/S1061933X16040165",

year = "2016",

month = jul,

day = "20",

doi = "10.1134/S1061933X16040165",

language = "English",

volume = "78",

pages = "553–565",

journal = "Colloid Journal",

issn = "1061-933X",

publisher = "Pleiades Publishing",

number = "4",

}

RIS

TY - JOUR

T1 - Key Thermodynamic Characteristics of Nucleation on Charged and Neutral Cores of Molecular Sizes in Terms of the Gradient Density Functional Theory

AU - Shchekin, A. K.

AU - Lebedeva, T. S.

AU - Tatyanenko, D. V.

N1 - Shchekin, A.K., Lebedeva, T.S. & Tatyanenko, D.V. Key thermodynamic characteristics of nucleation on charged and neutral cores of molecular sizes in terms of the gradient density functional theory. Colloid J 78, 553–565 (2016). https://doi.org/10.1134/S1061933X16040165

PY - 2016/7/20

Y1 - 2016/7/20

N2 - The gradient density functional theory and Carnahan–Starling model formulated for describing the contribution of solid spheres have been used to calculate the profiles of condensate density in small critical droplets resulting from homogeneous nucleation, as well as in stable and critical droplets formed via heterogeneous nucleation on solid charged and neutral condensation cores with molecular sizes. The calculations performed for water and argon at different values of condensate chemical potential have yielded the heights of the activation barriers for homo and heterogeneous nucleation as functions of vapor supersaturation at preset system temperatures. The interaction of condensate molecules with a solid core has been described by the resultant potential of molecular attractive forces. In the case of a charged core, the long range Coulomb potential of electric forces has additionally been taken into account. Dielectric permittivities have been calculated as known functions of the local density of a fluid

AB - The gradient density functional theory and Carnahan–Starling model formulated for describing the contribution of solid spheres have been used to calculate the profiles of condensate density in small critical droplets resulting from homogeneous nucleation, as well as in stable and critical droplets formed via heterogeneous nucleation on solid charged and neutral condensation cores with molecular sizes. The calculations performed for water and argon at different values of condensate chemical potential have yielded the heights of the activation barriers for homo and heterogeneous nucleation as functions of vapor supersaturation at preset system temperatures. The interaction of condensate molecules with a solid core has been described by the resultant potential of molecular attractive forces. In the case of a charged core, the long range Coulomb potential of electric forces has additionally been taken into account. Dielectric permittivities have been calculated as known functions of the local density of a fluid

KW - nucleation

KW - droplet

KW - DFT

KW - density profile

KW - electric field

KW - thermodynamics

U2 - 10.1134/S1061933X16040165

DO - 10.1134/S1061933X16040165

M3 - Article

VL - 78

SP - 553

EP - 565

JO - Colloid Journal

JF - Colloid Journal

SN - 1061-933X

IS - 4

ER -

ID: 7568696