Mei Donghai, Li Yigui, Lu Jiufang(Department of Chemical Engineering. MOLECULAR DYNAMICS SIMULATION STUDY OF LIQUID-VAPOR INTERFACE FOR HOMONUCLEAR DIATOMIC MOLECULAR FLUIDS[J]. CIESC Journal, 1998, (5).
DOI:
Mei Donghai, Li Yigui, Lu Jiufang(Department of Chemical Engineering. MOLECULAR DYNAMICS SIMULATION STUDY OF LIQUID-VAPOR INTERFACE FOR HOMONUCLEAR DIATOMIC MOLECULAR FLUIDS[J]. CIESC Journal, 1998, (5).DOI:
MOLECULAR DYNAMICS SIMULATION STUDY OF LIQUID-VAPOR INTERFACE FOR HOMONUCLEAR DIATOMIC MOLECULAR FLUIDS
The coexisting densities of equilibrium liquid and vapor phases
density profile
interfacial thickness and surface tension of homonuclear diatomic molecular fluids were studied by using the isothermal-isochoric molecular dynamics(MD)simulation method.It was found that the equilibrium densities of liquid and vapor phases were in agreement with the results from Monte Carlo(MC)simulation.The thickness of Liquid-vapor interface increased as temperature went up
but surface tension showed the opposite tendency.The influence of temperature on interfacial thickness was stronger in the range of higher reduced temperature.In addition
the molecular anisotropy also had an effect on interfacial properties of homonuclear diatomic molecular fluids.