Molecular Simulation of Solution Process of Organic Molecules in Polyethylene Membranes

Abstract:

The dissolution process of benzene, toluene and ethylbenzene in amorphous polyethylene (PE) membrane was studied in this paper, and the solubility coefficients of the above organic molecules were analyzed and calculated by molecular dynamics simulation. The results showed: the solubility coefficient decreased with increasing molecular weights of organic molecules in the same temperature, and it also decreased with increasing temperature for the same organic molecule. Distribution of density field and energy field for organic molecules in PE were obtained. From the density distribution, the concentrated adsorbed area of the three kinds of molecules is clearly seen, which located at the more loose place in polyethylene membrane. From the energy distribution, it showed thehot spots of the organic molecules, which were the location that the organic molecules were most easily absorbed. The adsorption capacities of benzene, toluene and ethyl benzene in polyethylene membrane decreased in turn.

• Periodical: Advanced Materials Research (Volumes 781-784)
• Pages: 452-457
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.781-784.452
• Online since: September 2013
• Authors: Qing Zhi Liu, Deng Feng Yang, Ya Juan Yue, Zhen Bo Geng, Yang Dong Hu
• Keywords: Molecular Simulation, Polyethylene Membrane, Solution Coefficient

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