同核双原子分子流体液汽界面的分子动力学模拟研究

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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. 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.
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