For the determination of surface tension of liquid droplets by molecular dynamics simulations, the most timeconsuming part is the calculation of pressure tensor in the transition layer, which makes it difficult to enh...For the determination of surface tension of liquid droplets by molecular dynamics simulations, the most timeconsuming part is the calculation of pressure tensor in the transition layer, which makes it difficult to enhance the precision of the computation. A new method for the calculation of surface tension of liquid droplets to reduce the calculation quantity of pressure tensor in transition layer to the minimum is proposed in this paper. Two thousand particles are taken as example to show how to carry out our scheme.展开更多
Based on classical density functional theory, an expression of the pressure tensor for inhomogeneous fluids is presented. This takes into account greater correlation between particles, especially for systems that are ...Based on classical density functional theory, an expression of the pressure tensor for inhomogeneous fluids is presented. This takes into account greater correlation between particles, especially for systems that are geometrically confined or involve an interface. The density and pressure components of Lennard-Jones fluids confined in hard and softened nano-cavities are calculated. A comparison between the results of this work and IK expression suggests that the agreement depends on temperature. The interracial tension for hard sphere fluids agrees well with the Monte Carlo result when the bulk density is not too large. The results of the solid fluid interracial tension for Lennard-Jones fluids demonstrate that different types of external potentials modulate the interfacial tension in different manners.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant No.10772189)the Knowledge Innovation Program of Chinese Academy of Sciences
文摘For the determination of surface tension of liquid droplets by molecular dynamics simulations, the most timeconsuming part is the calculation of pressure tensor in the transition layer, which makes it difficult to enhance the precision of the computation. A new method for the calculation of surface tension of liquid droplets to reduce the calculation quantity of pressure tensor in transition layer to the minimum is proposed in this paper. Two thousand particles are taken as example to show how to carry out our scheme.
基金Project supported by the North China Electric Power University Campus Foundation (Grant No. 200911036)
文摘Based on classical density functional theory, an expression of the pressure tensor for inhomogeneous fluids is presented. This takes into account greater correlation between particles, especially for systems that are geometrically confined or involve an interface. The density and pressure components of Lennard-Jones fluids confined in hard and softened nano-cavities are calculated. A comparison between the results of this work and IK expression suggests that the agreement depends on temperature. The interracial tension for hard sphere fluids agrees well with the Monte Carlo result when the bulk density is not too large. The results of the solid fluid interracial tension for Lennard-Jones fluids demonstrate that different types of external potentials modulate the interfacial tension in different manners.
