Abstract
This research makes use of the physical properties of ethanol and polypropylene solution that include the physical properties like bond length, bond angle, radial distribution fuction, and energy by the molecular dynamics in the Nano dimensions.Besides, we discuss the physical properties of polypropylene and solution and obsever the change in the solution, especially in diffusion coefficient and total energy. By this study, it can be found that diffusion coefficient is greatly concerned with mean square displacement and the result is agreed with experimental result. First, we will make the right lengths and angles to test my ethanol. Make sure of the correction of ethanol, for example the heat of vaporation and phase diagram. Second, verify the polypropylene, for the glass transition temperature, end-to-end distance, orientation, radial distribution function. According to the properties we can understand if the structure and chain dynamics is right. At last, calculate the diffusion coefficient of ethanol in polypropylene. Find difference in different kind of temperature, density, composition. The calculation of the major bulk property and interface property is diffusion coefficient.