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Membranes
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Application of Non-equilibrium Thermodynamics Approach for the Analysis of Membrane...
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Application of Non-equilibrium Thermodynamics Approach for the Analysis of Membrane Processes

A special issue of Membranes (ISSN 2077-0375). This special issue belongs to the section "Membrane Physics and Theory".

Deadline for manuscript submissions: closed (30 August 2023) | Viewed by 5260

Special Issue Editor

Prof. Dr. Alexander Toikka

E-Mail Website
Guest Editor
Head of the Department of Chemical Thermodynamics and Kinetics, Institute of Chemistry, St. Petersburg State University, Universitetskiy prospect, 26, Peterhof, 198504 Saint Petersburg, Russia
Interests: non-equilibrium thermodynamics; membrane processes; physical chemistry of membrane transport; thermodynamic modeling; theoretical analysis; diffusion; chemical reactions; interfacial mass transfer; molecular dynamic simulation; artificial neural networks; quantum chemistry; pervaporation; ultrafiltration; gas permeation
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

This Special Issue (SI) is devoted to the analysis and description of the features of membrane processes based on the methods of non-equilibrium thermodynamics (NET) and related approaches. Special attention will be paid to the development of NET methods for modeling membrane transport. Accordingly, in the development of general basic approaches, NET techniques are used. Therefore, this SI will include papers related not only to the problem of membrane separation, but also to the results of theoretical work in the field of NET aimed at analyzing non-equilibrium processes of various types, including diffusion, chemical reactions and interfacial mass transfer. Papers including new experimental data on membrane processes should also be accompanied by theoretical analysis involving NET approaches. For the purposes of theoretical analysis, NET methods may be considered with the involvement of molecular dynamic simulation, artificial neural networks, quantum chemistry and other modern approaches. This expansion of the subject of this SI is due to the need for the development and application of fundamental methods in membrane science and technology, as well as modern trends in the study of non-equilibrium processes, including patterns at the molecular level.  At the same time, the main focus of this SI is classical membrane processes of the separation of liquid and gas mixtures, such as pervaporation, ultrafiltration, gas separation and other processes.

I hope that SI will be useful for researchers interested in the fundamental investigation of membrane processes, primarily their theoretical analysis using the non-equilibrium thermodynamic approach and related techniques.

Prof. Dr. Alexander Toikka
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Membranes is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • non-equilibrium thermodynamics
  • membrane processes
  • thermodynamic modeling
  • theoretical analysis
  • diffusion
  • chemical reactions
  • interfacial mass transfer
  • molecular dynamic simulation
  • artificial neural networks
  • quantum chemistry
  • pervaporation
  • ultrafiltration
  • gas permeation

Published Papers (3 papers)

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Research

13 pages, 2247 KiB  
Article
Molecular Simulation of Pervaporation on Polyurethane Membranes
by Ivan P. Anashkin, Alexander V. Klinov and Ilsiya M. Davletbaeva
Membranes 2023, 13(2), 128; https://doi.org/10.3390/membranes13020128 - 19 Jan 2023
Viewed by 1497
Abstract
This article discusses a molecular simulation of membrane processes for the separation of liquid mixtures during pervaporation. A method for simulating the structure of polyurethane membranes was developed. The method was based on the known mechanisms of the formation of macromolecules from constituent [...] Read more.
This article discusses a molecular simulation of membrane processes for the separation of liquid mixtures during pervaporation. A method for simulating the structure of polyurethane membranes was developed. The method was based on the known mechanisms of the formation of macromolecules from constituent monomers. For the formation of a chemical bond between the monomers, values of the parameters of the potentials of intermolecular interactions were set so that bonds were formed only between the corresponding atoms. The algorithm was validated to produce polymer films from diphenylmethane diisocyanate (MDI) and amino ethers of boric acid (AEBA). The polymer film obtained according to the developed algorithm was used to study the adsorption of ethanol and water. The concentration distributions of the components inside the polymer film were obtained for films of various thicknesses. Modifications of the DCV-GCMD method were proposed for the molecular simulation of pervaporation. The algorithm was based on maintaining a constant density of the mixture in the control volume. After the molecules were added to the control volume, thermodynamic equilibrium was established. During this process, molecules moved only in the control volume, while the rest of the molecules were fixed. The proposed algorithm was used to calculate the flows of water and ethanol through the polymer film. Full article
(This article belongs to the Special Issue Application of Non-equilibrium Thermodynamics Approach for the Analysis of Membrane Processes)
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14 pages, 1952 KiB  
Article
Temperature Dependence of Light Hydrocarbons Sorption and Transport in Dense Membranes Based on Tetradecyl Substituted Silicone Rubber
by Alexander O. Malakhov, Stepan E. Sokolov, Evgenia A. Grushevenko and Vladimir V. Volkov
Membranes 2023, 13(2), 124; https://doi.org/10.3390/membranes13020124 - 18 Jan 2023
Viewed by 1473
Abstract
Solubility-selective polymer membranes are promising materials for C3+ hydrocarbons removal from methane and other permanent gas streams. To this end, a dense solubility-selective membrane based on crosslinked poly(tetradecyl methyl siloxane) was synthesized. Sorption of methane, ethane, and n-butane in the polymer [...] Read more.
Solubility-selective polymer membranes are promising materials for C3+ hydrocarbons removal from methane and other permanent gas streams. To this end, a dense solubility-selective membrane based on crosslinked poly(tetradecyl methyl siloxane) was synthesized. Sorption of methane, ethane, and n-butane in the polymer was measured in the temperature range of 5–35 °C. An abnormal temperature dependence of sorption was detected, contradicting the generally accepted view of sorption as an exothermic process. In particular, methane shows minimal sorption at 5 °C. The abnormal temperature behavior was found to be related to crystallization of the alkyl side chains at temperatures below ~10 °C. Gas permeability determined by sorption and permeation methods are in reasonable agreement with each other and decrease in the order n-C4H10 > C2H6 > CH4. The solubility of these alkanes changes in the same order indicating that poly(tetradecyl methyl siloxane) is indeed the sorption-selective membrane. The diffusivities and permeabilities of studied alkanes declined with decreasing temperature, whereas the n-C4H10/CH4 permselectivity increases with decreasing temperature, reaching a value of 23 at 5 °C. Full article
(This article belongs to the Special Issue Application of Non-equilibrium Thermodynamics Approach for the Analysis of Membrane Processes)
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17 pages, 7174 KiB  
Article
Mitigating of Thin-Film Composite PTMSP Membrane Aging by Introduction of Porous Rigid and Soft Branched Polymeric Additives
by Danila S. Bakhtin, Alexander O. Malakhov, Alexey V. Volkov, Leonid A. Kulikov, Inna V. Petrova, Ilya L. Borisov and Stepan D. Bazhenov
Membranes 2023, 13(1), 21; https://doi.org/10.3390/membranes13010021 - 23 Dec 2022
Cited by 1 | Viewed by 1458
Abstract
This work was focused on the mitigation of physical aging in thin-film composite (TFC) membranes (selective layer ~1 μm) based on polymer intrinsic microporosity (PTMSP) by the introduction of both soft, branched polyethyleneimine (PEI), and rigid, porous aromatic framework PAF-11, polymer additives. Self-standing [...] Read more.
This work was focused on the mitigation of physical aging in thin-film composite (TFC) membranes (selective layer ~1 μm) based on polymer intrinsic microporosity (PTMSP) by the introduction of both soft, branched polyethyleneimine (PEI), and rigid, porous aromatic framework PAF-11, polymer additives. Self-standing mixed-matrix membranes of thicknesses in the range of 20–30 μm were also prepared with the same polymer and fillers. Based on 450 days of monitoring, it was observed that the neat PTMSP composite membrane underwent a severe decline of its gas transport properties, and the resultant CO2 permeance was 14% (5.2 m3 (STP)/(m2·h·bar)) from the initial value measured for the freshly cast sample (75 m3 (STP)/(m2·h·bar)). The introduction of branched polyethyleneimine followed by its cross-linking allowed to us to improve the TFC performance maintaining CO2 permeance at the level of 30% comparing with day zero. However, the best results were achieved by the combination of porous, rigid and soft, branched polymeric additives that enabled us to preserve the transport characteristics of TFC membrane as 43% (47 m3 (STP)/(m2·h·bar) after 450 days) from its initial values (110 m3 (STP)/(m2·h·bar)). Experimental data were fitted using the Kohlrausch–Williams–Watts function, and the limiting (equilibrium) values of the CO2 and N2 permeances of the TFC membranes were estimated. The limit value of CO2 permeance for neat PTMSP TFC membrane was found to be 5.2 m3 (STP)/(m2·h·bar), while the value of 34 m3(STP)/(m2·h·bar) or 12,600 GPU was achieved for TFC membrane containing 4 wt% cross-linked PEI, and 30 wt% PAF-11. Based on the N2 adsorption isotherms data, it was calculated that the reduction of the free volume was 1.5–3 times higher in neat PTMSP compared to the modified one. Bearing in mind the pronounced mitigation of physical aging by the introduction of both types of fillers, the developed high-performance membranes have great potential as support for the coating of an ultrathin, selective layer for gas separation. Full article
(This article belongs to the Special Issue Application of Non-equilibrium Thermodynamics Approach for the Analysis of Membrane Processes)
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