| Abstract
| - We report a comprehensive Monte Carlo (MC) simulation study of the vapor-to-droplet transition in Lennard-Jones fluid confined to a spherical container with repulsive walls, which is a case study system to investigatehomogeneous nucleation. The focus is made on the application of a modified version of the ghost field method(Vishnyakov, A.; Neimark, A. V. J. Chem. Phys.2003, 119, 9755) to calculate the nucleation barrier. Thismethod allows one to build up a continuous trajectory of equilibrium states stabilized by the ghost fieldpotential, which connects a reference droplet with a reference vapor state. Two computation schemes areemployed for free energy calculations, direct thermodynamic integration along the constructed trajectory andumbrella sampling. The nucleation barriers and the size dependence of the surface tension are reported fordroplets containing from 260 to 2000 molecules. The MC simulation study is complemented by a review ofthe simulation methods applied to computing the nucleation barriers and a detailed analysis of the vapor-to-droplet transition by means of the classical nucleation theory.
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