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Molecular dynamics simulations of nucleation of a supersaturated Lennard-Jones vapor in slit nanopores are carried out. In this study we extend a previous work [K. Yasuoka, G. T. Gao, and X. C. Zeng, J. Chem. Phys. 112, 4279 (2000)] in that the walls of the slit are treated as actual atomic walls serving as both the confining solid surfaces and a thermostat. The walls are fixed in place in a fcc lattice structure and wall atoms are subjected to a stiff biharmonic potential thereby bounded to lattice sites. The two walls of the slit have an identical surface [fcc (100)], but different strength of attractive interaction with the vapor particles—one is strongly adsorbing and another is weakly adsorbing. Heterogeneous nucleation of the supersaturated vapor in the slit is investigated and events of nucleus formation are monitored in real time. A comparison with the previous simulation (using rigid structureless walls) leads to useful insight into the influence of the wall model to the nucleus formation. In par...

Molecular dynamics simulation of supersaturated vapor nucleation in slit pore. II. Thermostatted atomic-wall model