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Master's Dissertation
DOI
https://doi.org/10.11606/D.97.2020.tde-06082021-084957
Document
Author
Full name
Victor Ferreira Lopes da Silva
E-mail
Institute/School/College
Knowledge Area
Date of Defense
Published
Lorena, 2020
Supervisor
Committee
Aguiar, Leandro Gonçalves de (President)
Bernardino Neto, Morun
Forte, Marcus Bruno Soares
Title in Portuguese
Modelagem matemática das catálises homogênea e heterogênea da esterificação entre álcool isoamílico e ácido acético
Keywords in Portuguese
Catálise
Esterificação
Modelagem
Resina de troca iônica
Abstract in Portuguese
O objetivo do presente trabalho foi construir modelos matemáticos que sejam capazes de representar e prever o comportamento da curva de conversão de uma reação de esterificação de álcool isoamílico e ácido acético, em um reator batelada, com catálise ácida homogênea, heterogênea ou ambas simultaneamente. Foram realizados experimentos variando a temperatura, concentração de catalisador e o tipo de catalisador (homogêneo ou heterogêneo) com o objetivo de ajustar e avaliar os modelos criados. Com base nos modelos gerados, foram feitas simulações computacionais por meio de um algoritmo em linguagem MatLab® para obter os valores dos parâmetros ajustáveis do modelo. Esse algoritmo realiza a integração numérica das equações do modelo. O algoritmo repete essa simulação com diferentes valores dos parâmetros ajustados para encontrar o que se encaixa melhor nos dados experimentais, utilizando para isso o critério dos mínimos quadrados. Os dois modelos construídos forneceram previsões muito similares. Os modelos obtidos foram avaliados pelos parâmetros de resíduo percentual médio, gráficos de resíduo e critério de informação de Akaike. Os valores obtidos dos parâmetros de ajuste sugerem que a catálise heterogênea tem um efeito catalítico reduzido se comparado à catálise homogênea. Além disso, o padrão de erros observado nos gráficos de resíduo sugere que os dois tipos de catálise têm uma interação positiva se aplicadas simultaneamente.
Title in English
Mathematical modelling of homogeneous and heterogeneous catalysis of the esterification between isoamyl alcohol and acetic acid
Keywords in English
Catalysis
Esterification
Ion exchange resin
Modelling
Abstract in English
The aim of the present work was to build mathematical models that were capable of representing and predicting the bahavior of the conversion curves of an esterification reaction between isoamyl alcohol and acetic acid, in a batch reactor, using either homogeneous catalysis, heterogeneous catalysis or both of them simultaneously (hybrid catalysis). Experiments were carried out with varying conditions of temperature, catalyst concentration and catalyst type (homogeneous or heterogeneous) with the aim of adjusting the models that were theorized. Based on these models, various computer simulations were carried out by an algorithm written in MatLab® language in order to obtain the values of adjustable parameters. This algorithm applies numerical integration of the differential equations. The algorithm repeats the simulation with different parameter values in order to find the best fit to experimental data, using the residual sum of squares as criterion. The two conceived models provided very similar predictions, and those predictions were close to the experimental data for some cases and farther for others. The models were assessed by average percentile residue, residue graphs and the Akaike information criterion. The obtained parameter values suggest that the heterogenous catalysis has a reduced catalytic effect when compared to homogeneous catalysis. also, the observed pattern in the residue graphs suggest that the two catalysis types have a positive effect if applied simultaneously.
 
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EQD20007_C.pdf (1.19 Mbytes)
Publishing Date
2021-08-06
 
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