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Molecular dynamics simulation of surface tension

Scientific organization
Skolkovo Institute of Science and Technology, Center for Design, Manufacturing and Materials
Academic degree
Junior researcher
Scientific discipline
Mathematics & Mechanics
Molecular dynamics simulation of surface tension
Interfacial phenomena in thin films, bubble and droplet have great interest for researchers for quite a long time because of wide applications as well as because of their statistical uncertainties in engineering and science realms. Since molecular movements and interactions are critical to estimate the characteristics of the interface, the molecular dynamics (MD) is a good way to approach that problem.
molecular dynamics, surface tension

The main goal of this work is to give a systematic estimation of surface tension for planar and spherical cases and related characteristics using the molecular dynamics (MD). For planar case, a thin film is considered. For spherical case, a droplet and a bubble are considered. Distributions of density and pressure tensor components are obtained through an averaging process during MD trajectory. The surface tension for planar case is obtained directly from pressure tensor. Base on the mechanical arguments for the force and moment balances and the mechanical stability called as “mechanical route” bubble and droplet surface tensions are calculated together with the corresponding radii. Also dependence of surface tension on cut-off radius, temperature and size of the system is investigated.