Research output: Contribution to journal › Article › peer-review
CREATION OF AN ALGORITHM FOR ESTIMATION OF CONTACT ANGLES ON TEXTURED SURFACES APPLICABLE FOR MOLECULAR DYNAMICS METHOD. / Andryushchenko, V. A.; Artishevskii, K. V.; Solnyshkina, O. A.
In: Eurasian Journal of Mathematical and Computer Applications, Vol. 13, No. 1, 31.03.2025, p. 26-36.Research output: Contribution to journal › Article › peer-review
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TY - JOUR
T1 - CREATION OF AN ALGORITHM FOR ESTIMATION OF CONTACT ANGLES ON TEXTURED SURFACES APPLICABLE FOR MOLECULAR DYNAMICS METHOD
AU - Andryushchenko, V. A.
AU - Artishevskii, K. V.
AU - Solnyshkina, O. A.
N1 - The study was financially supported by a grant from the Russian Science Foundation no. 23\u201329\u201300260, https://rscf.ru/project/23-29-00260/.
PY - 2025/3/31
Y1 - 2025/3/31
N2 - The work is devoted to the construction of an algorithm for calculating the contact angles of droplets, applicable for studying the wettability of various surfaces within the framework of the molecular dynamics method. Existing algorithms for determining contact angles, based on the spherical approximation of spreading drops, give adequate results only for drops with axial symmetry. However, the presence of roughness and textures on surfaces can lead to significant deformations of the droplets and their loss of this symmetry. The proposed algorithm, based on the construction of tangents to drops, makes it possible to carry out adequate estimates of wettability, even for drops that are significantly deformed during spreading. The performance of the proposed algorithm for studying the wettability of metal-graphene composites with various textures deposited on the metal surface is demonstrated. It has been shown that the application of graphene coatings significantly affects not only the values of contact angles, but also the deformation of droplets caused by the textures of metal substrates.
AB - The work is devoted to the construction of an algorithm for calculating the contact angles of droplets, applicable for studying the wettability of various surfaces within the framework of the molecular dynamics method. Existing algorithms for determining contact angles, based on the spherical approximation of spreading drops, give adequate results only for drops with axial symmetry. However, the presence of roughness and textures on surfaces can lead to significant deformations of the droplets and their loss of this symmetry. The proposed algorithm, based on the construction of tangents to drops, makes it possible to carry out adequate estimates of wettability, even for drops that are significantly deformed during spreading. The performance of the proposed algorithm for studying the wettability of metal-graphene composites with various textures deposited on the metal surface is demonstrated. It has been shown that the application of graphene coatings significantly affects not only the values of contact angles, but also the deformation of droplets caused by the textures of metal substrates.
KW - graphene
KW - molecular dynamics
KW - texture
KW - wettability
UR - https://www.mendeley.com/catalogue/0a9e9185-3a14-3a7a-be40-ce7ce685a578/
UR - https://www.scopus.com/record/display.uri?eid=2-s2.0-105003120085&origin=inward&txGid=689c688e88f93e502514cfec18fc48cd
U2 - 10.32523/2306-6172-2025-13-1-26-36
DO - 10.32523/2306-6172-2025-13-1-26-36
M3 - Article
VL - 13
SP - 26
EP - 36
JO - Eurasian Journal of Mathematical and Computer Applications
JF - Eurasian Journal of Mathematical and Computer Applications
SN - 2306-6172
IS - 1
ER -
ID: 65405183