The Separation Mechanism Of Rg1 By Molecular Dynamic Simulation

The paper researched the separation mechanism of the Rg1 and the characteristics of carbon nanotube using molecular dynamic simulation. GROMACS software package and some analysis softwares, such as Accelrys viewerpro, Tinker, Nanotube Modeler and so on were used.We used Macroporous resin D101 (D101) as the adsorbent in a chromatography column to separate ginsenoside Rg1 from its solution containing water and sucrose. The operation conditions were optimized. The separation efficiency was analyzed through HPLC. The effect of sucrose amount was studied. Molecular dynamic (MD) simulation was performed to study the separation mechanism of Rg1. For different concentrations of sucrose and at temperatures of 300,330 or 360K and pressures of 1.0, 2.0 or 4.0 bar, the separation efficiency was studied by MD. It has been found that a lower concentration of sucrose was favorable for the separation of Rg1. At lower temperatures, the interaction energy between D101 and Rg1 was much stronger than that between D101 and sucrose. Our simulation data were compared with available experimental results and good agreement was obtained. During the study of the characteristics of carbon nanotube (CNT), CNT was inserted into the aqueous system. It was found that water molecules would enter into the cavity of CNT and arrange into a line in regular, and there was hydrophobic room on the ektexine of CNT. The same phenomenon happened during the study of CNT in hexane system. Molecules with big molecular weight can be better absorbed in mix-gas system.