The Transport Properties of Semi-Crystalline Polyetherimide BPDA-P3 in Amorphous and Ordered States: Computer Simulations
The effect of polymer chain ordering on the transport properties of the polymer membrane was examined for the semi-crystalline heterocyclic polyetherimide (PEI) BPDA-P3 based on 3,3′,4,4′-biphenyltetracarboxylic dianhydride (BPDA) and diamine 1,4-bis [4-(4-aminophenoxy)phenoxy]benzene (P3). All-atom...
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MDPI AG
2022-08-01
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| Series: | Membranes |
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| Online Access: | https://www.mdpi.com/2077-0375/12/9/856 |
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| author | Alexey Y. Dobrovskiy Victor M. Nazarychev Igor V. Volgin Sergey V. Lyulin |
| author_facet | Alexey Y. Dobrovskiy Victor M. Nazarychev Igor V. Volgin Sergey V. Lyulin |
| author_sort | Alexey Y. Dobrovskiy |
| collection | DOAJ |
| description | The effect of polymer chain ordering on the transport properties of the polymer membrane was examined for the semi-crystalline heterocyclic polyetherimide (PEI) BPDA-P3 based on 3,3′,4,4′-biphenyltetracarboxylic dianhydride (BPDA) and diamine 1,4-bis [4-(4-aminophenoxy)phenoxy]benzene (P3). All-atom Molecular Dynamics (MD) simulations were used to investigate the gas diffusion process carried through the pores of a free volume several nanometers in size. The long-term (~30 μs) MD simulations of BPDA-P3 were performed at <i>T</i> = 600 K, close to the experimental value of the melting temperature (<i>T<sub>m</sub></i> ≈ 577 K). It was found during the simulations that the transition of the PEI from an amorphous state to an ordered one occurred. We determined a decrease in solubility for both the gases examined (CO<sub>2</sub> and CH<sub>4</sub>), caused by the redistribution of free volume elements occurring during the structural ordering of the polymer chains in glassy state (<i>T<sub>g</sub></i> ≈ 481 K). By analyzing the diffusion coefficients in the ordered state, the presence of gas diffusion anisotropy was found. However, the averaged values of the diffusion coefficients did not differ from each other in the amorphous and ordered states. Thus, permeability in the observed system is primarily determined by gas solubility, rather than by gas diffusion. |
| first_indexed | 2024-03-09T23:13:14Z |
| format | Article |
| id | doaj.art-f294f391803841669d30c812e3852f6d |
| institution | Directory Open Access Journal |
| issn | 2077-0375 |
| language | English |
| last_indexed | 2024-03-09T23:13:14Z |
| publishDate | 2022-08-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Membranes |
| spelling | doaj.art-f294f391803841669d30c812e3852f6d2023-11-23T17:42:31ZengMDPI AGMembranes2077-03752022-08-0112985610.3390/membranes12090856The Transport Properties of Semi-Crystalline Polyetherimide BPDA-P3 in Amorphous and Ordered States: Computer SimulationsAlexey Y. Dobrovskiy0Victor M. Nazarychev1Igor V. Volgin2Sergey V. Lyulin3Institute of Macromolecular Compounds, Russian Academy of Sciences, Bolshoj pr. 31 (V.O.), 199004 St. Petersburg, RussiaInstitute of Macromolecular Compounds, Russian Academy of Sciences, Bolshoj pr. 31 (V.O.), 199004 St. Petersburg, RussiaInstitute of Macromolecular Compounds, Russian Academy of Sciences, Bolshoj pr. 31 (V.O.), 199004 St. Petersburg, RussiaInstitute of Macromolecular Compounds, Russian Academy of Sciences, Bolshoj pr. 31 (V.O.), 199004 St. Petersburg, RussiaThe effect of polymer chain ordering on the transport properties of the polymer membrane was examined for the semi-crystalline heterocyclic polyetherimide (PEI) BPDA-P3 based on 3,3′,4,4′-biphenyltetracarboxylic dianhydride (BPDA) and diamine 1,4-bis [4-(4-aminophenoxy)phenoxy]benzene (P3). All-atom Molecular Dynamics (MD) simulations were used to investigate the gas diffusion process carried through the pores of a free volume several nanometers in size. The long-term (~30 μs) MD simulations of BPDA-P3 were performed at <i>T</i> = 600 K, close to the experimental value of the melting temperature (<i>T<sub>m</sub></i> ≈ 577 K). It was found during the simulations that the transition of the PEI from an amorphous state to an ordered one occurred. We determined a decrease in solubility for both the gases examined (CO<sub>2</sub> and CH<sub>4</sub>), caused by the redistribution of free volume elements occurring during the structural ordering of the polymer chains in glassy state (<i>T<sub>g</sub></i> ≈ 481 K). By analyzing the diffusion coefficients in the ordered state, the presence of gas diffusion anisotropy was found. However, the averaged values of the diffusion coefficients did not differ from each other in the amorphous and ordered states. Thus, permeability in the observed system is primarily determined by gas solubility, rather than by gas diffusion.https://www.mdpi.com/2077-0375/12/9/856polyimidegas separationmembranesstructure orderingmolecular dynamicsimulations |
| spellingShingle | Alexey Y. Dobrovskiy Victor M. Nazarychev Igor V. Volgin Sergey V. Lyulin The Transport Properties of Semi-Crystalline Polyetherimide BPDA-P3 in Amorphous and Ordered States: Computer Simulations Membranes polyimide gas separation membranes structure ordering molecular dynamic simulations |
| title | The Transport Properties of Semi-Crystalline Polyetherimide BPDA-P3 in Amorphous and Ordered States: Computer Simulations |
| title_full | The Transport Properties of Semi-Crystalline Polyetherimide BPDA-P3 in Amorphous and Ordered States: Computer Simulations |
| title_fullStr | The Transport Properties of Semi-Crystalline Polyetherimide BPDA-P3 in Amorphous and Ordered States: Computer Simulations |
| title_full_unstemmed | The Transport Properties of Semi-Crystalline Polyetherimide BPDA-P3 in Amorphous and Ordered States: Computer Simulations |
| title_short | The Transport Properties of Semi-Crystalline Polyetherimide BPDA-P3 in Amorphous and Ordered States: Computer Simulations |
| title_sort | transport properties of semi crystalline polyetherimide bpda p3 in amorphous and ordered states computer simulations |
| topic | polyimide gas separation membranes structure ordering molecular dynamic simulations |
| url | https://www.mdpi.com/2077-0375/12/9/856 |
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