Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
Contact angle calculations for argon and water sessile droplets on planar lyophilic and lyophobic surfaces within molecular dynamics modeling. / Половинкин, Михаил Сергеевич; Волков, Николай Александрович; Татьяненко, Дмитрий Викторович; Щёкин, Александр Кимович.
в: Colloids and Surfaces A: Physicochemical and Engineering Aspects, Том 702, 134932, 01.12.2024.Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
}
TY - JOUR
T1 - Contact angle calculations for argon and water sessile droplets on planar lyophilic and lyophobic surfaces within molecular dynamics modeling
AU - Половинкин, Михаил Сергеевич
AU - Волков, Николай Александрович
AU - Татьяненко, Дмитрий Викторович
AU - Щёкин, Александр Кимович
N1 - M.S. Polovinkin, N.A. Volkov, D.V. Tatyanenko, A.K. Shchekin, Contact angle calculations for argon and water sessile droplets on planar lyophilic and lyophobic surfaces within molecular dynamics modeling // Colloids Surf. A, 2024, v. 702, 134932. DOI: 10.1016/j.colsurfa.2024.134932
PY - 2024/12/1
Y1 - 2024/12/1
N2 - There exist many ways to calculate the contact angle of a sessile droplet on a planar surface on the basis of molecular modeling data, and the result may depend on the chosen approach. This paper presents molecular dynamics simulations of argon and water sessile droplets on simple model and more complex atomistic substrates. Several approaches for calculating contact angles are described. These approaches are based on an analysis of instantaneous droplet’s configurations and averaged density profiles. The latter are analyzed using density cutoffs and the Sobel filters. Parameters of the interaction between the planar surface and the fluid are being tuned in order to consider model lyophilic and lyophobic substrates. Dependences of the contact angle on the strength of interaction between the fluid and the substrate and on the droplet size are obtained. The apparent line tensions for the observed sessile droplets are evaluated.
AB - There exist many ways to calculate the contact angle of a sessile droplet on a planar surface on the basis of molecular modeling data, and the result may depend on the chosen approach. This paper presents molecular dynamics simulations of argon and water sessile droplets on simple model and more complex atomistic substrates. Several approaches for calculating contact angles are described. These approaches are based on an analysis of instantaneous droplet’s configurations and averaged density profiles. The latter are analyzed using density cutoffs and the Sobel filters. Parameters of the interaction between the planar surface and the fluid are being tuned in order to consider model lyophilic and lyophobic substrates. Dependences of the contact angle on the strength of interaction between the fluid and the substrate and on the droplet size are obtained. The apparent line tensions for the observed sessile droplets are evaluated.
KW - Молекулярно-динамическое моделирование
KW - сидячие капли
KW - аргон
KW - вода
KW - графит
KW - краевой угол
KW - линейное натяжение
KW - профили плотности
KW - фильтры Собеля
KW - Argon
KW - Contact angle
KW - Density profiles
KW - Graphite
KW - Line tension
KW - Molecular dynamics simulations
KW - Sessile droplets
KW - Sobel filters
KW - Water
UR - https://www.mendeley.com/catalogue/8dc8dd37-66ab-3635-a3ed-08b5820418ca/
U2 - 10.1016/j.colsurfa.2024.134932
DO - 10.1016/j.colsurfa.2024.134932
M3 - Article
VL - 702
JO - Colloids and Surfaces A: Physicochemical and Engineering Aspects
JF - Colloids and Surfaces A: Physicochemical and Engineering Aspects
SN - 0927-7757
M1 - 134932
ER -
ID: 122431177