Fundamentals of numerical analysis of linear tension of two-dimensional drops

Abstract

Fundamentals of numerical analysis of linear tension of two-dimensional drops of molecules adsorbed on uniform crystal faces have been developed. A lattice-gas model has been applied for description of adsorption. Molecular distributions have been computed in a quasi-chemical approximation, allowing for the effects of direct correlations of interacting particles. Differences in the algorithms of calculation of linear tension on a two-dimensional vapor–liquid interface connected with the effect of the transition region structure, taking into account metastability of coexisting small phases, and a variation in methods of determining line tension at a curved interface according to the material balance condition (equimolecular line) or mechanical equilibrium condition. This has allowed us to compute the equilibrium molecular distribution in small two-dimensional drops and the linear tension value at the interface as a function of the drop size and temperature.