Self-diffusion coefficients of exponential-six fluids are studied using equilibrium molecular dynamics simulation technique. Mean-square displacements and velocity autocorrelation functions are used to calculate self-...Self-diffusion coefficients of exponential-six fluids are studied using equilibrium molecular dynamics simulation technique. Mean-square displacements and velocity autocorrelation functions are used to calculate self-diffusion coefficients through Einstein equation and Green-Kubo formula. It has been found that simulation results are in good agreement with experimental data for liquid argon which is taken as exponential-six fluid. The effects of density, temperature and steepness factor for repulsive part of exponential-six potential on self-diffusion coefficients are also investigated. The simulation results indicate that the self-diffusion coefficient of exponential-six fluid increases as temperature increases and density decreases. In addition, the larger self-diffusion coefficients are obtained as the steepness factor increases at the same temperature and density condition.展开更多
Based on liquid variational perturbation theory with quantum mechanics correction, the effective exp-6 potential is adopted to compute the shock Hugoniot of liquid H2 + D2 mixtures at different molar rations. An exami...Based on liquid variational perturbation theory with quantum mechanics correction, the effective exp-6 potential is adopted to compute the shock Hugoniot of liquid H2 + D2 mixtures at different molar rations. An examination of the confidence of the above computation is performed by comparing experiments and calculations, in which similar calculation procedure used for H2 + D2 is adopted for H2 and D2 each, since no experimental data are available to conduct this kind of comparison. Good agreement in both comparisons is found. This fact may look as if an indirect positive verification of calculation procedure was used here at least in the pressure and temperature domain covered by the experimental data of H2 and D2 used for comparison, numerically nearly up to 20 GPa and 104 K.展开更多
基金Supported by the National Natural Science Foundation of China(No.29736170).
文摘Self-diffusion coefficients of exponential-six fluids are studied using equilibrium molecular dynamics simulation technique. Mean-square displacements and velocity autocorrelation functions are used to calculate self-diffusion coefficients through Einstein equation and Green-Kubo formula. It has been found that simulation results are in good agreement with experimental data for liquid argon which is taken as exponential-six fluid. The effects of density, temperature and steepness factor for repulsive part of exponential-six potential on self-diffusion coefficients are also investigated. The simulation results indicate that the self-diffusion coefficient of exponential-six fluid increases as temperature increases and density decreases. In addition, the larger self-diffusion coefficients are obtained as the steepness factor increases at the same temperature and density condition.
基金Project supported by the Science and Technology Foundation of China Academy of Engineering Physics (Grant No. 97Z011).
文摘Based on liquid variational perturbation theory with quantum mechanics correction, the effective exp-6 potential is adopted to compute the shock Hugoniot of liquid H2 + D2 mixtures at different molar rations. An examination of the confidence of the above computation is performed by comparing experiments and calculations, in which similar calculation procedure used for H2 + D2 is adopted for H2 and D2 each, since no experimental data are available to conduct this kind of comparison. Good agreement in both comparisons is found. This fact may look as if an indirect positive verification of calculation procedure was used here at least in the pressure and temperature domain covered by the experimental data of H2 and D2 used for comparison, numerically nearly up to 20 GPa and 104 K.
