Analytical Steady-State Model for the Free Radical Solution Copolymerization of Acrylonitrile and Vinyl Acetate and Their Charge-Transfer Complex in a Continuous Stirred Tank Reactor
In this study, a mathematical model of the copolymerization of AN-VA in a continuous stirred tank reactor (CSTR) was developed considering charge-transfer complexes (CTCs). CTC formation between acrylonitrile (AN) and vinyl acetate (VA) was demonstrated using UV-VIS spectrophotometry and molecular o...
Saved in:
| Main Authors: | , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Wiley
2023-01-01
|
| Series: | International Journal of Chemical Engineering |
| Online Access: | http://dx.doi.org/10.1155/2023/3245973 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1832547387017527296 |
|---|---|
| author | Oscar Meza-Díaz Juan-Carlos Tapia-Picazo Adrian Bonilla-Petriciolet Gabriel Luna-Bárcenas Daniel Alcalá-Sánchez José-Enrique Jaime-Leal Pedro-Jesús Herrera-Franco |
| author_facet | Oscar Meza-Díaz Juan-Carlos Tapia-Picazo Adrian Bonilla-Petriciolet Gabriel Luna-Bárcenas Daniel Alcalá-Sánchez José-Enrique Jaime-Leal Pedro-Jesús Herrera-Franco |
| author_sort | Oscar Meza-Díaz |
| collection | DOAJ |
| description | In this study, a mathematical model of the copolymerization of AN-VA in a continuous stirred tank reactor (CSTR) was developed considering charge-transfer complexes (CTCs). CTC formation between acrylonitrile (AN) and vinyl acetate (VA) was demonstrated using UV-VIS spectrophotometry and molecular orbital theory. The rate constants and equilibrium constants of the complexes were calculated from a model of the simultaneous participation of complexes and free monomers and the molar ratio method. Furthermore, the participation of CTCs in propagation was included because of their high reactivity. All the simultaneous equations defined to analyze the reactor parameters were analytically solved, and the results of the model were in terms of operative variables such as monomer conversion, average molecular weight, and the mole fraction of monomer 2 (i.e., VA) in the polymer formed. The results of the predictions of the developed model were compared with the experimental data for validation. This prediction was also compared with the reactor model solution without considering the CTC, which showed deviations that were more significant than those of the CTC model. These results represent a quantitative way to analyze the order of magnitude of the impact of the formation of the complexes in the analyzed polymerization system. |
| format | Article |
| id | doaj-art-c1283f30192a4499a31c1b415eebb49e |
| institution | Kabale University |
| issn | 1687-8078 |
| language | English |
| publishDate | 2023-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | International Journal of Chemical Engineering |
| spelling | doaj-art-c1283f30192a4499a31c1b415eebb49e2025-02-03T06:45:02ZengWileyInternational Journal of Chemical Engineering1687-80782023-01-01202310.1155/2023/3245973Analytical Steady-State Model for the Free Radical Solution Copolymerization of Acrylonitrile and Vinyl Acetate and Their Charge-Transfer Complex in a Continuous Stirred Tank ReactorOscar Meza-Díaz0Juan-Carlos Tapia-Picazo1Adrian Bonilla-Petriciolet2Gabriel Luna-Bárcenas3Daniel Alcalá-Sánchez4José-Enrique Jaime-Leal5Pedro-Jesús Herrera-Franco6Tecnológico Nacional de MéxicoTecnológico Nacional de MéxicoTecnológico Nacional de MéxicoCinvestav-QuerétaroTecnológico Nacional de MéxicoTecnológico Nacional de MéxicoYucatan Scientific Research CenterIn this study, a mathematical model of the copolymerization of AN-VA in a continuous stirred tank reactor (CSTR) was developed considering charge-transfer complexes (CTCs). CTC formation between acrylonitrile (AN) and vinyl acetate (VA) was demonstrated using UV-VIS spectrophotometry and molecular orbital theory. The rate constants and equilibrium constants of the complexes were calculated from a model of the simultaneous participation of complexes and free monomers and the molar ratio method. Furthermore, the participation of CTCs in propagation was included because of their high reactivity. All the simultaneous equations defined to analyze the reactor parameters were analytically solved, and the results of the model were in terms of operative variables such as monomer conversion, average molecular weight, and the mole fraction of monomer 2 (i.e., VA) in the polymer formed. The results of the predictions of the developed model were compared with the experimental data for validation. This prediction was also compared with the reactor model solution without considering the CTC, which showed deviations that were more significant than those of the CTC model. These results represent a quantitative way to analyze the order of magnitude of the impact of the formation of the complexes in the analyzed polymerization system.http://dx.doi.org/10.1155/2023/3245973 |
| spellingShingle | Oscar Meza-Díaz Juan-Carlos Tapia-Picazo Adrian Bonilla-Petriciolet Gabriel Luna-Bárcenas Daniel Alcalá-Sánchez José-Enrique Jaime-Leal Pedro-Jesús Herrera-Franco Analytical Steady-State Model for the Free Radical Solution Copolymerization of Acrylonitrile and Vinyl Acetate and Their Charge-Transfer Complex in a Continuous Stirred Tank Reactor International Journal of Chemical Engineering |
| title | Analytical Steady-State Model for the Free Radical Solution Copolymerization of Acrylonitrile and Vinyl Acetate and Their Charge-Transfer Complex in a Continuous Stirred Tank Reactor |
| title_full | Analytical Steady-State Model for the Free Radical Solution Copolymerization of Acrylonitrile and Vinyl Acetate and Their Charge-Transfer Complex in a Continuous Stirred Tank Reactor |
| title_fullStr | Analytical Steady-State Model for the Free Radical Solution Copolymerization of Acrylonitrile and Vinyl Acetate and Their Charge-Transfer Complex in a Continuous Stirred Tank Reactor |
| title_full_unstemmed | Analytical Steady-State Model for the Free Radical Solution Copolymerization of Acrylonitrile and Vinyl Acetate and Their Charge-Transfer Complex in a Continuous Stirred Tank Reactor |
| title_short | Analytical Steady-State Model for the Free Radical Solution Copolymerization of Acrylonitrile and Vinyl Acetate and Their Charge-Transfer Complex in a Continuous Stirred Tank Reactor |
| title_sort | analytical steady state model for the free radical solution copolymerization of acrylonitrile and vinyl acetate and their charge transfer complex in a continuous stirred tank reactor |
| url | http://dx.doi.org/10.1155/2023/3245973 |
| work_keys_str_mv | AT oscarmezadiaz analyticalsteadystatemodelforthefreeradicalsolutioncopolymerizationofacrylonitrileandvinylacetateandtheirchargetransfercomplexinacontinuousstirredtankreactor AT juancarlostapiapicazo analyticalsteadystatemodelforthefreeradicalsolutioncopolymerizationofacrylonitrileandvinylacetateandtheirchargetransfercomplexinacontinuousstirredtankreactor AT adrianbonillapetriciolet analyticalsteadystatemodelforthefreeradicalsolutioncopolymerizationofacrylonitrileandvinylacetateandtheirchargetransfercomplexinacontinuousstirredtankreactor AT gabriellunabarcenas analyticalsteadystatemodelforthefreeradicalsolutioncopolymerizationofacrylonitrileandvinylacetateandtheirchargetransfercomplexinacontinuousstirredtankreactor AT danielalcalasanchez analyticalsteadystatemodelforthefreeradicalsolutioncopolymerizationofacrylonitrileandvinylacetateandtheirchargetransfercomplexinacontinuousstirredtankreactor AT joseenriquejaimeleal analyticalsteadystatemodelforthefreeradicalsolutioncopolymerizationofacrylonitrileandvinylacetateandtheirchargetransfercomplexinacontinuousstirredtankreactor AT pedrojesusherrerafranco analyticalsteadystatemodelforthefreeradicalsolutioncopolymerizationofacrylonitrileandvinylacetateandtheirchargetransfercomplexinacontinuousstirredtankreactor |