Characterization of fluid-solid phase transition of hard-sphere fluids in cylindrical pore via molecular dynamics simulation.
Equation of state and structure of hard-sphere fluids confined in a cylindrical hard pore were investigated at the vicinity of fluid-solid transition via molecular dynamics simulation. By constructing artificial closed-packed structures in a cylindrical pore, we explicitly capture the fluid-solid phase transition and coexistence for the pore diameters from 2.17sigma to 15sigma. There exist some midpore sizes, where the phase coexistence might not exist or not clearly be observable. We found that the axial pressure including coexistence follows oscillatory behavior in different pore sizes; while the pressure tends to decrease toward the bulk value with increasing pore size, the dependence of the varying pressure on the pore size is nonmonotonic due to the substantial change of the alignment of the molecules. The freezing and melting densities corresponding to various pore sizes, which are always found to be lower than those of the bulk system, were accurately obtained with respect to the axial pressure.
Huang
Huan Cong
HC
Division of Chemical and Biomolecular Engineering, School of Chemical and Biomedical Engineering, Nanyang Technological University, Singapore 637459, Singapore.
Kwak
Sang Kyu
SK
Singh
Jayant K
JK