Molecular simulation of the miscibility between gas and silicone polymers
Gas separation by polymer membranes is one of the most attractive industrial processes because of the low energy consumption and ease of operation. For the sake of designing and developing new membrane materials to improve the membrane property, molecular simulation technology has been widely used for understanding and predicting gas permeability in polymers in a comparable accuracy with experiments. In this work, molar free energy were calculated based on Flory-Huggins theory to analyze the miscibility of polymers and gases, including the mixing of poly (dimethylsiloxane) (PDMS), poly (propylmethylsiloxane) (PPMS), and poly (trifluoropropylmethylsiloxane) (PTFPMS)) with N2, O2, CH4, CO2, C2H4, and C2H6. The percentage of electrostatic potential (ESP) charges change on Si and O atoms defined as △ESPSi and △ESPO were employed to demonstrate the electron correlation effects. The calculated molar free energy followed the order of PDMS-gas < PPMS-gas < PTFMS-gas, exhibiting well agreement with reported sorption experiment trend. Compared to non-condensable gases, △ESPSi and △ESPO were much closer to zero for silicone polymer with condensable gases. △ESPSi and △ESPO were strongly affected by the symmetry distribution of substitution, volume matching between substitution and gas, and the electro-negativity of substitution.
Silicone polymer Molar free energy ESP charges Molecular simulation
F. Nie G. H. He W. Zhao J. S. Zhang N. Li
Department of Chemical Engineering, Dalian University of Technology, 158 Zhongshan Road, 116021 Dali Department of Chemical Engineering, Dalian University of Technology, 158 Zhongshan Road, 116021 Dali
国际会议
The 12th Asian Pacific Confederation of Chemical Engineering Congress(第十二届亚太化工联盟大会暨化工展览会)
大连
英文
2008-08-04（万方平台首次上网日期，不代表论文的发表时间）