The results of molecular dynamics (MD) simulations on transport process of CO
2
and CH
4
gases in poly(ether-bamide) (PEBAX)/nanosilica membranes are discussed. The diffusion coefficients for CH
4
and CO
2
gases at 6 cases with different amounts of nanosilica loading in the simulation boxes are presented. The results show that diffusion coefficients for CO
2
gas in all cases are larger than those for the CH
4
one. Moreover 10% nanosilica loading case shows maximum effects on diffusion coefficients and improves them by more than 68% and 157% for CO
2
and CH
4
gases
respectively. Additionally
the results of 3-D Cartesian trajectories and displacements curves are presented and the jumping attempt of CO
2
is significantly more than that of CH
4
. Due to the rubbery state of PEBAX membranes in ambient temperature
the results confirm that channel lifetimes are very short and then back diffusion is not observed for this polymer.
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Molecularly Engineered Contorted Polyimides: Unraveling the Role of Backbone Rigidity in Gas Separation
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相关作者
Petr A. Korchak
Evgenia A. Safonova
Igor Yu. Gotlib
Alexey I. Victorov
Gennady I. Makarov
Irina N. Vikhareva
Oleg I. Bol’shakov
Yu-Shu Zhang
相关机构
Institute of Chemistry, Saint Petersburg State University, Saint Petersburg
Laboratory of Cell Hemostasis, National Medical Research Centre of Cardiology named after Academician E.I. Chazov of the Ministry of Health of the Russian Federation, 15A, Akademika Chazova st.
Nanotechnology Education and Research Center, South Ural State University, 76, Lenin prospekt
South Ural State University, 76, Lenin prospekt
Nankai Cangzhou Bohai New Area Green Chemical Research Co., LTD.