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 -