A molecular dynamics simulation model is established based on the well-known Lennard-Jones 12-6 potential function to determine the surface tension of a Lennard-Jones liquid-vapor interface. The simulation is carried ...A molecular dynamics simulation model is established based on the well-known Lennard-Jones 12-6 potential function to determine the surface tension of a Lennard-Jones liquid-vapor interface. The simulation is carried out with argon as the working fluid of a given molecular number at different temperature and different truncated radius. It is found that the surface tension of a Lennard-Jones fluid is likely to be bigger for a bigger truncated radius, and tends to be constant after the truncated radius increased to a certain value. It is also found that the surface tension becomes smaller as the temperature increases.展开更多
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 molecul...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.展开更多
基金Funded by the National Natural Science Foundation of China (No.50076048)
文摘A molecular dynamics simulation model is established based on the well-known Lennard-Jones 12-6 potential function to determine the surface tension of a Lennard-Jones liquid-vapor interface. The simulation is carried out with argon as the working fluid of a given molecular number at different temperature and different truncated radius. It is found that the surface tension of a Lennard-Jones fluid is likely to be bigger for a bigger truncated radius, and tends to be constant after the truncated radius increased to a certain value. It is also found that the surface tension becomes smaller as the temperature increases.
文摘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.
