This paper presents the measurement of the Ab initio molecular dynamics of a Zn-Al-Fe alloy system. The structural and electronic properties of the Zn-Al-Fe alloy at different temperatures are simulated, and the partial density of states, radial distribution function, coordination number, mean square displacement, and diffusion coefficient are obtained. It provides a theoretical analysis of the vacuum separation of Zn-Al-Fe alloys. The simulation results show that when the temperature was 1073 K, the disorder degree of the system was the largest, the diffusion coefficient was 1.29(10 −8 m 2 s −1), and the coordination number was 9.48. It means that the Zn-Al-Fe alloy can be separated into its constituent metals easily by vacuum distillation, and that the optimum temperature to achieve this is 1073 K.
The refi nement of unsaturated fatty acids (UFA) from Hippophae rhamnoides L. seed oil was carried out by molecular distillation (MD) using response surface methodology (RSM). A central composite rotate design was used in order to optimize the experimental parameters: distilling temperature and feed fl ow. The optimal MD conditions were determined and the quadratic response surfaces were drawn from the mathematical models. The results suggested that the distilling temperature and feed fl ow signifi cantly affected both the UFA content and oil yield in the two models. The optimum conditions for refi ning UFA were: distilling temperature 107.5 °C and feed fl ow 1 ml min -1 . Optimal values predicted by RSM for the UFA content and oil yield were 82.38% and 62.59%, respectively. Close agreement between experimental and predicted values was obtained.
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