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Calculations of Thermodynamic Characteristics of Vapor Interlayers with the Use of Gradient and Integral Density Functional Theories and Nudged Elastic Band Method. / Gosteva, L. A.; Shchekin, A. K.
в: Colloid Journal, Том 83, № 5, 01.09.2021, стр. 558-565.Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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TY - JOUR
T1 - Calculations of Thermodynamic Characteristics of Vapor Interlayers with the Use of Gradient and Integral Density Functional Theories and Nudged Elastic Band Method
AU - Gosteva, L. A.
AU - Shchekin, A. K.
N1 - Publisher Copyright: © 2021, Pleiades Publishing, Ltd.
PY - 2021/9/1
Y1 - 2021/9/1
N2 - Abstract: It has been shown that stable equilibrium density profiles found within the gradient approximation of the molecular density functional theory in concentric vapor shells surrounding nonwettable nanoparticles immersed in a liquid phase are also observed within the framework of the integral density functional theory and nudged elastic band method. In all used approaches, the stable profiles correspond to the minimum in the grand thermodynamic potential of the entire system consisting of a particle, a vapor interlayer, and bulk liquid. The results obtained by all three methods have been compared at the same parameters of the potential of intermolecular interaction and the interaction with particle molecules. The comparison has shown that the gradient approximation somewhat overestimates the thickness of the vapor interlayer, while being in qualitative agreement with other approaches. The boundary condition for the molecular density of a fluid on a substrate has been discussed.
AB - Abstract: It has been shown that stable equilibrium density profiles found within the gradient approximation of the molecular density functional theory in concentric vapor shells surrounding nonwettable nanoparticles immersed in a liquid phase are also observed within the framework of the integral density functional theory and nudged elastic band method. In all used approaches, the stable profiles correspond to the minimum in the grand thermodynamic potential of the entire system consisting of a particle, a vapor interlayer, and bulk liquid. The results obtained by all three methods have been compared at the same parameters of the potential of intermolecular interaction and the interaction with particle molecules. The comparison has shown that the gradient approximation somewhat overestimates the thickness of the vapor interlayer, while being in qualitative agreement with other approaches. The boundary condition for the molecular density of a fluid on a substrate has been discussed.
KW - HETEROGENEOUS NUCLEATION
KW - DISJOINING PRESSURE
KW - SURFACE FORCES
KW - LIQUID
KW - INTERFACE
KW - ENERGY
KW - LAYERS
KW - DEPENDENCE
KW - NONUNIFORM
UR - http://www.scopus.com/inward/record.url?scp=85118242004&partnerID=8YFLogxK
UR - https://www.mendeley.com/catalogue/a563350d-4546-3bbf-bd6d-9b7c5fa4bcc0/
U2 - 10.1134/s1061933x21050045
DO - 10.1134/s1061933x21050045
M3 - Article
AN - SCOPUS:85118242004
VL - 83
SP - 558
EP - 565
JO - Colloid Journal
JF - Colloid Journal
SN - 1061-933X
IS - 5
ER -
ID: 87811699