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Membranes
Volume 11
Issue 12
10.3390/membranes11120925
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Communication

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

by
Andrey V. Petrov
and
Alexander M. Toikka
*
Department of Chemical Thermodynamics and Kinetics, Institute of Chemistry, St. Petersburg State University, Universitetskiy Prospect, 26, Peterhof, 198504 Saint Petersburg, Russia
*
Author to whom correspondence should be addressed.
Membranes 2021, 11(12), 925; https://doi.org/10.3390/membranes11120925
Submission received: 18 October 2021 / Revised: 22 November 2021 / Accepted: 23 November 2021 / Published: 25 November 2021
(This article belongs to the Special Issue Thermodynamics and Kinetics of Membrane and Reactive Mass-Exchange Processes)
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Abstract

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
Keywords: membranes; density functional theory; molecular dynamic simulation; polymers; prepolymers; sorption; mobility membranes; density functional theory; molecular dynamic simulation; polymers; prepolymers; sorption; mobility

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MDPI and ACS Style

Petrov, A.V.; Toikka, A.M. 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 2021, 11, 925. https://doi.org/10.3390/membranes11120925

AMA Style

Petrov AV, Toikka AM. 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. 2021; 11(12):925. https://doi.org/10.3390/membranes11120925

Chicago/Turabian Style

Petrov, Andrey V., and Alexander M. Toikka. 2021. "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 11, no. 12: 925. https://doi.org/10.3390/membranes11120925

APA Style

Petrov, A. V., & Toikka, A. M. (2021). 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, 11(12), 925. https://doi.org/10.3390/membranes11120925

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