Bio-additives from glycerol acetylation with acetic acid: chemical equilibrium model

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 v...

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Autores principales: Pérez, Federico Martín, Gatti, Martín Nicolás, Nichio, Nora Nancy, Pompeo, Francisco
Formato: Articulo
Lenguaje:Inglés
Publicado: 2022
Materias:
Ingeniería Química
Química
Biomass
Glycerol
Acetic acid
Esterification
Chemical equilibrium
Gibbs free energy minimization
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/160430
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-160430
record_format dspace
spelling I19-R120-10915-1604302023-11-22T20:07:04Z http://sedici.unlp.edu.ar/handle/10915/160430 Bio-additives from glycerol acetylation with acetic acid: chemical equilibrium model Pérez, Federico Martín Gatti, Martín Nicolás Nichio, Nora Nancy Pompeo, Francisco 2022 2023-11-22T18:25:04Z en Ingeniería Química Química Biomass Glycerol Acetic acid Esterification Chemical equilibrium Gibbs free energy minimization 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. Centro de Investigación y Desarrollo en Ciencias Aplicadas Articulo Articulo http://creativecommons.org/licenses/by-nc-nd/4.0/ Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0) application/pdf
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Ingeniería Química
Química
Biomass
Glycerol
Acetic acid
Esterification
Chemical equilibrium
Gibbs free energy minimization
spellingShingle Ingeniería Química
Química
Biomass
Glycerol
Acetic acid
Esterification
Chemical equilibrium
Gibbs free energy minimization
Pérez, Federico Martín
Gatti, Martín Nicolás
Nichio, Nora Nancy
Pompeo, Francisco
Bio-additives from glycerol acetylation with acetic acid: chemical equilibrium model
topic_facet Ingeniería Química
Química
Biomass
Glycerol
Acetic acid
Esterification
Chemical equilibrium
Gibbs free energy minimization
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.
format Articulo
Articulo
author Pérez, Federico Martín
Gatti, Martín Nicolás
Nichio, Nora Nancy
Pompeo, Francisco
author_facet Pérez, Federico Martín
Gatti, Martín Nicolás
Nichio, Nora Nancy
Pompeo, Francisco
author_sort Pérez, Federico Martín
title Bio-additives from glycerol acetylation with acetic acid: chemical equilibrium model
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
publishDate 2022
url http://sedici.unlp.edu.ar/handle/10915/160430
work_keys_str_mv AT perezfedericomartin bioadditivesfromglycerolacetylationwithaceticacidchemicalequilibriummodel
AT gattimartinnicolas bioadditivesfromglycerolacetylationwithaceticacidchemicalequilibriummodel
AT nichionoranancy bioadditivesfromglycerolacetylationwithaceticacidchemicalequilibriummodel
AT pompeofrancisco bioadditivesfromglycerolacetylationwithaceticacidchemicalequilibriummodel
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