Comparative Atomic-Level Analysis of Sorption and Diffusion Properties of Membrane Materials on the Base of Polymer and Its Prepolymer: A Case Study of Polyheteroarylenes
The sorption properties of polymers and the mobility of penetrants are the main factors which determine the trans-membrane processes. Other factors concern the membrane material structure and chemical nature. In this paper, we consider the case of polymers with similar structure units, namely a poly...
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| Format: | Article |
| Language: | English |
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MDPI AG
2021-11-01
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| Series: | Membranes |
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| Online Access: | https://www.mdpi.com/2077-0375/11/12/925 |
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| author | Andrey V. Petrov Alexander M. Toikka |
| author_facet | Andrey V. Petrov Alexander M. Toikka |
| author_sort | Andrey V. Petrov |
| collection | DOAJ |
| description | The sorption properties of polymers and the mobility of penetrants are the main factors which determine the trans-membrane processes. Other factors concern the membrane material structure and chemical nature. In this paper, we consider the case of polymers with similar structure units, namely a polymer and its pre-polymer (polybenzoxazinoneimide and imide-containing polyamic acid). The available experimental data show a great difference in the pervaporation process using these two polymeric membranes. Some explanation of this difference can be found at the atomic-level study. A comparative analysis of the diffusion of water and isopropanol molecules was carried out using the density functional theory and molecular dynamics simulations |
| first_indexed | 2024-03-10T03:36:31Z |
| format | Article |
| id | doaj.art-bc02a26781884b9d9016f4bcaea0cec3 |
| institution | Directory Open Access Journal |
| issn | 2077-0375 |
| language | English |
| last_indexed | 2024-03-10T03:36:31Z |
| publishDate | 2021-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Membranes |
| spelling | doaj.art-bc02a26781884b9d9016f4bcaea0cec32023-11-23T09:29:59ZengMDPI AGMembranes2077-03752021-11-01111292510.3390/membranes11120925Comparative Atomic-Level Analysis of Sorption and Diffusion Properties of Membrane Materials on the Base of Polymer and Its Prepolymer: A Case Study of PolyheteroarylenesAndrey V. Petrov0Alexander M. Toikka1Department of Chemical Thermodynamics and Kinetics, Institute of Chemistry, St. Petersburg State University, Universitetskiy Prospect, 26, Peterhof, 198504 Saint Petersburg, RussiaDepartment of Chemical Thermodynamics and Kinetics, Institute of Chemistry, St. Petersburg State University, Universitetskiy Prospect, 26, Peterhof, 198504 Saint Petersburg, RussiaThe sorption properties of polymers and the mobility of penetrants are the main factors which determine the trans-membrane processes. Other factors concern the membrane material structure and chemical nature. In this paper, we consider the case of polymers with similar structure units, namely a polymer and its pre-polymer (polybenzoxazinoneimide and imide-containing polyamic acid). The available experimental data show a great difference in the pervaporation process using these two polymeric membranes. Some explanation of this difference can be found at the atomic-level study. A comparative analysis of the diffusion of water and isopropanol molecules was carried out using the density functional theory and molecular dynamics simulationshttps://www.mdpi.com/2077-0375/11/12/925membranesdensity functional theorymolecular dynamic simulationpolymersprepolymerssorption |
| spellingShingle | Andrey V. Petrov Alexander M. Toikka Comparative Atomic-Level Analysis of Sorption and Diffusion Properties of Membrane Materials on the Base of Polymer and Its Prepolymer: A Case Study of Polyheteroarylenes Membranes membranes density functional theory molecular dynamic simulation polymers prepolymers sorption |
| title | Comparative Atomic-Level Analysis of Sorption and Diffusion Properties of Membrane Materials on the Base of Polymer and Its Prepolymer: A Case Study of Polyheteroarylenes |
| title_full | Comparative Atomic-Level Analysis of Sorption and Diffusion Properties of Membrane Materials on the Base of Polymer and Its Prepolymer: A Case Study of Polyheteroarylenes |
| title_fullStr | Comparative Atomic-Level Analysis of Sorption and Diffusion Properties of Membrane Materials on the Base of Polymer and Its Prepolymer: A Case Study of Polyheteroarylenes |
| title_full_unstemmed | Comparative Atomic-Level Analysis of Sorption and Diffusion Properties of Membrane Materials on the Base of Polymer and Its Prepolymer: A Case Study of Polyheteroarylenes |
| title_short | Comparative Atomic-Level Analysis of Sorption and Diffusion Properties of Membrane Materials on the Base of Polymer and Its Prepolymer: A Case Study of Polyheteroarylenes |
| title_sort | comparative atomic level analysis of sorption and diffusion properties of membrane materials on the base of polymer and its prepolymer a case study of polyheteroarylenes |
| topic | membranes density functional theory molecular dynamic simulation polymers prepolymers sorption |
| url | https://www.mdpi.com/2077-0375/11/12/925 |
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