화학공학소재연구정보센터
Journal of Chemical Physics, Vol.119, No.18, 9755-9764, 2003
Nucleation of liquid bridges and bubbles in nanoscale capillaries
Nucleation of liquid bridges and bubbles during condensation and evaporation of Lennard-Jones fluid in cylindrical pores is explored by Monte Carlo simulation. The isotherm of constrained critical nuclei is constructed using the gauge cell method. We confirm the Everett-Haynes scenario of bridging through the formation of a bump/undulation on the adsorption film. The molecular structure of growing bridges and cavitating bubbles is revealed. A new simulation approach is introduced to calculate the nucleation energy barriers. The method is based on the introduction and subsequent removal of a virtual "ghost" potential field with a tunable magnitude. Two computation schemes for determining the free energy of nuclei are elaborated based on the thermodynamic integration along a trajectory of states generated in the tunable ghost field and on the umbrella sampling. The methods developed are applicable to study various nucleation phenomena. (C) 2003 American Institute of Physics.