Bio-additives from glycerol acetylation with acetic acid: Chemical equilibrium model
- Autores
- Perez, Federico Martín; Gatti, Martin Nicolas; Nichio, Nora Nancy; Pompeo, Francisco
- Año de publicación
- 2022
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- In this work, the chemical equilibrium of glycerol (G) acetylation with acetic acid (AA) to form mono- (MAG), di- (DAG) and tri- (TAG) acetylglycerols has been studied. These compounds are biodegradable and renewable options as high-quality bio-additives to improve the antiknock properties and the viscosity of fuels and biofuels. Due to the absence of thermodynamic data, the physicochemical and thermodynamic properties of the compounds were determined, such as the specific heat, and the enthalpy and entropy of formation, by employing a second-order group-additivity predictive method. The values obtained were validated with few experimental data available in the literature (298 K, 101.325 kPa), showing differences in the range 0.2–8.9%. The compositions at equilibrium were calculated by minimizing the total Gibbs free energy of the system and considering the non-ideality of the liquid phase. For this purpose, different temperatures (350–500 K), reactant molar ratios (1–12) and initial water contents (0 and 40 wt%) were studied. The results revealed the global exothermicity of the system, showing that total glycerol conversion (∼100%) and high yields to TAG (>90%) can be achieved in the 350–500 K range by employing AA:G molar ratios between 9 and 12. As the presence of water in the glycerol solution produces a decrease of the glycerol conversion and selectivity to TAG, its removal from the reaction medium should be considered. A comparison between our results with the reported data based on different catalytic systems indicates that this model could successfully describe the chemical equilibrium of the system.
Fil: Perez, Federico Martín. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de la Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; Argentina
Fil: Gatti, Martin Nicolas. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de la Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; Argentina
Fil: Nichio, Nora Nancy. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de la Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; Argentina
Fil: Pompeo, Francisco. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de la Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; Argentina - Materia
-
ACETIC ACID
BIOMASS
CHEMICAL EQUILIBRIUM
ESTERIFICATION
GIBBS FREE ENERGY MINIMIZATION
GLYCEROL - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
- Repositorio
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/216854
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Bio-additives from glycerol acetylation with acetic acid: Chemical equilibrium modelPerez, Federico MartínGatti, Martin NicolasNichio, Nora NancyPompeo, FranciscoACETIC ACIDBIOMASSCHEMICAL EQUILIBRIUMESTERIFICATIONGIBBS FREE ENERGY MINIMIZATIONGLYCEROLhttps://purl.org/becyt/ford/2.4https://purl.org/becyt/ford/2In this work, the chemical equilibrium of glycerol (G) acetylation with acetic acid (AA) to form mono- (MAG), di- (DAG) and tri- (TAG) acetylglycerols has been studied. These compounds are biodegradable and renewable options as high-quality bio-additives to improve the antiknock properties and the viscosity of fuels and biofuels. Due to the absence of thermodynamic data, the physicochemical and thermodynamic properties of the compounds were determined, such as the specific heat, and the enthalpy and entropy of formation, by employing a second-order group-additivity predictive method. The values obtained were validated with few experimental data available in the literature (298 K, 101.325 kPa), showing differences in the range 0.2–8.9%. The compositions at equilibrium were calculated by minimizing the total Gibbs free energy of the system and considering the non-ideality of the liquid phase. For this purpose, different temperatures (350–500 K), reactant molar ratios (1–12) and initial water contents (0 and 40 wt%) were studied. The results revealed the global exothermicity of the system, showing that total glycerol conversion (∼100%) and high yields to TAG (>90%) can be achieved in the 350–500 K range by employing AA:G molar ratios between 9 and 12. As the presence of water in the glycerol solution produces a decrease of the glycerol conversion and selectivity to TAG, its removal from the reaction medium should be considered. A comparison between our results with the reported data based on different catalytic systems indicates that this model could successfully describe the chemical equilibrium of the system.Fil: Perez, Federico Martín. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de la Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; ArgentinaFil: Gatti, Martin Nicolas. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de la Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; ArgentinaFil: Nichio, Nora Nancy. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de la Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; ArgentinaFil: Pompeo, Francisco. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de la Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; ArgentinaElsevier2022-09info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/216854Perez, Federico Martín; Gatti, Martin Nicolas; Nichio, Nora Nancy; Pompeo, Francisco; Bio-additives from glycerol acetylation with acetic acid: Chemical equilibrium model; Elsevier; Results in Engineering; 15; 100502; 9-2022; 1-102590-1230CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.rineng.2022.100502info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S2590123022001724info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:03:16Zoai:ri.conicet.gov.ar:11336/216854instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-03 10:03:16.675CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
dc.title.none.fl_str_mv |
Bio-additives from glycerol acetylation with acetic acid: Chemical equilibrium model |
title |
Bio-additives from glycerol acetylation with acetic acid: Chemical equilibrium model |
spellingShingle |
Bio-additives from glycerol acetylation with acetic acid: Chemical equilibrium model Perez, Federico Martín ACETIC ACID BIOMASS CHEMICAL EQUILIBRIUM ESTERIFICATION GIBBS FREE ENERGY MINIMIZATION GLYCEROL |
title_short |
Bio-additives from glycerol acetylation with acetic acid: Chemical equilibrium model |
title_full |
Bio-additives from glycerol acetylation with acetic acid: Chemical equilibrium model |
title_fullStr |
Bio-additives from glycerol acetylation with acetic acid: Chemical equilibrium model |
title_full_unstemmed |
Bio-additives from glycerol acetylation with acetic acid: Chemical equilibrium model |
title_sort |
Bio-additives from glycerol acetylation with acetic acid: Chemical equilibrium model |
dc.creator.none.fl_str_mv |
Perez, Federico Martín Gatti, Martin Nicolas Nichio, Nora Nancy Pompeo, Francisco |
author |
Perez, Federico Martín |
author_facet |
Perez, Federico Martín Gatti, Martin Nicolas Nichio, Nora Nancy Pompeo, Francisco |
author_role |
author |
author2 |
Gatti, Martin Nicolas Nichio, Nora Nancy Pompeo, Francisco |
author2_role |
author author author |
dc.subject.none.fl_str_mv |
ACETIC ACID BIOMASS CHEMICAL EQUILIBRIUM ESTERIFICATION GIBBS FREE ENERGY MINIMIZATION GLYCEROL |
topic |
ACETIC ACID BIOMASS CHEMICAL EQUILIBRIUM ESTERIFICATION GIBBS FREE ENERGY MINIMIZATION GLYCEROL |
purl_subject.fl_str_mv |
https://purl.org/becyt/ford/2.4 https://purl.org/becyt/ford/2 |
dc.description.none.fl_txt_mv |
In this work, the chemical equilibrium of glycerol (G) acetylation with acetic acid (AA) to form mono- (MAG), di- (DAG) and tri- (TAG) acetylglycerols has been studied. These compounds are biodegradable and renewable options as high-quality bio-additives to improve the antiknock properties and the viscosity of fuels and biofuels. Due to the absence of thermodynamic data, the physicochemical and thermodynamic properties of the compounds were determined, such as the specific heat, and the enthalpy and entropy of formation, by employing a second-order group-additivity predictive method. The values obtained were validated with few experimental data available in the literature (298 K, 101.325 kPa), showing differences in the range 0.2–8.9%. The compositions at equilibrium were calculated by minimizing the total Gibbs free energy of the system and considering the non-ideality of the liquid phase. For this purpose, different temperatures (350–500 K), reactant molar ratios (1–12) and initial water contents (0 and 40 wt%) were studied. The results revealed the global exothermicity of the system, showing that total glycerol conversion (∼100%) and high yields to TAG (>90%) can be achieved in the 350–500 K range by employing AA:G molar ratios between 9 and 12. As the presence of water in the glycerol solution produces a decrease of the glycerol conversion and selectivity to TAG, its removal from the reaction medium should be considered. A comparison between our results with the reported data based on different catalytic systems indicates that this model could successfully describe the chemical equilibrium of the system. Fil: Perez, Federico Martín. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de la Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; Argentina Fil: Gatti, Martin Nicolas. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de la Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; Argentina Fil: Nichio, Nora Nancy. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de la Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; Argentina Fil: Pompeo, Francisco. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de la Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; Argentina |
description |
In this work, the chemical equilibrium of glycerol (G) acetylation with acetic acid (AA) to form mono- (MAG), di- (DAG) and tri- (TAG) acetylglycerols has been studied. These compounds are biodegradable and renewable options as high-quality bio-additives to improve the antiknock properties and the viscosity of fuels and biofuels. Due to the absence of thermodynamic data, the physicochemical and thermodynamic properties of the compounds were determined, such as the specific heat, and the enthalpy and entropy of formation, by employing a second-order group-additivity predictive method. The values obtained were validated with few experimental data available in the literature (298 K, 101.325 kPa), showing differences in the range 0.2–8.9%. The compositions at equilibrium were calculated by minimizing the total Gibbs free energy of the system and considering the non-ideality of the liquid phase. For this purpose, different temperatures (350–500 K), reactant molar ratios (1–12) and initial water contents (0 and 40 wt%) were studied. The results revealed the global exothermicity of the system, showing that total glycerol conversion (∼100%) and high yields to TAG (>90%) can be achieved in the 350–500 K range by employing AA:G molar ratios between 9 and 12. As the presence of water in the glycerol solution produces a decrease of the glycerol conversion and selectivity to TAG, its removal from the reaction medium should be considered. A comparison between our results with the reported data based on different catalytic systems indicates that this model could successfully describe the chemical equilibrium of the system. |
publishDate |
2022 |
dc.date.none.fl_str_mv |
2022-09 |
dc.type.none.fl_str_mv |
info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion http://purl.org/coar/resource_type/c_6501 info:ar-repo/semantics/articulo |
format |
article |
status_str |
publishedVersion |
dc.identifier.none.fl_str_mv |
http://hdl.handle.net/11336/216854 Perez, Federico Martín; Gatti, Martin Nicolas; Nichio, Nora Nancy; Pompeo, Francisco; Bio-additives from glycerol acetylation with acetic acid: Chemical equilibrium model; Elsevier; Results in Engineering; 15; 100502; 9-2022; 1-10 2590-1230 CONICET Digital CONICET |
url |
http://hdl.handle.net/11336/216854 |
identifier_str_mv |
Perez, Federico Martín; Gatti, Martin Nicolas; Nichio, Nora Nancy; Pompeo, Francisco; Bio-additives from glycerol acetylation with acetic acid: Chemical equilibrium model; Elsevier; Results in Engineering; 15; 100502; 9-2022; 1-10 2590-1230 CONICET Digital CONICET |
dc.language.none.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.rineng.2022.100502 info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S2590123022001724 |
dc.rights.none.fl_str_mv |
info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by-nc-nd/2.5/ar/ |
eu_rights_str_mv |
openAccess |
rights_invalid_str_mv |
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/ |
dc.format.none.fl_str_mv |
application/pdf application/pdf application/pdf application/pdf application/pdf |
dc.publisher.none.fl_str_mv |
Elsevier |
publisher.none.fl_str_mv |
Elsevier |
dc.source.none.fl_str_mv |
reponame:CONICET Digital (CONICET) instname:Consejo Nacional de Investigaciones Científicas y Técnicas |
reponame_str |
CONICET Digital (CONICET) |
collection |
CONICET Digital (CONICET) |
instname_str |
Consejo Nacional de Investigaciones Científicas y Técnicas |
repository.name.fl_str_mv |
CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas |
repository.mail.fl_str_mv |
dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar |
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1842269792424165376 |
score |
13.13397 |