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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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Detalles Bibliográficos
Autores principales: Petrov, Andrey V., Toikka, Alexander M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8709246/
https://www.ncbi.nlm.nih.gov/pubmed/34940426
http://dx.doi.org/10.3390/membranes11120925
Descripción
Sumario: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