Otimização e análise técnico-econômica da produção sintética de sal de fosfônio em um conceito de biorrefinaria
Data
2024-12-18
Autores
Silva, Larissa Inomata Cardoso da 
Orientadores
Tovar, Laura Plazas
Tipo
Dissertação de mestrado
Título da Revista
ISSN da Revista
Título de Volume
Resumo
A utilização de solventes de base biológica obtidos de biorrefinarias para a produção de sais de fosfônios, como o brometo de etiltrifenilfosfônio (BETFF), é uma alternativa para a redução do impacto ambiental e favorecimento da economia circular, alinhado com os principios da química verde. O mapeamento de 12 solventes, indicou que o isopropanol apresenta o melhor rendimento devido a sua capacidade de estabilizar o estado de transição e, dentre os solventes analisados, é o de menor impacto ambiental e à saúde. Condições ótimas podem ser obtidas no intervalo de temperatura de 132ºC a 146ºC. A otimização multiobjetivo utilizando o algoritmo genéticos permitiu otimizar a razão solvente/trifenilfosfina [S/TFF=46,2 mol/mol] e temperatura[T=135,7 ºC] obtendo um rendimento máximo de 76,1% e minimização dos impactos à saúde e ambiente, com índice de risco à saúde de 0,0119 m³/kg , fator E de 9,30 kg/kg e fator ambiental de 9,19 kg/kg. Sobre o conceito de biorrefinaria o preço mínimo de venda do BETFF obtido foi de $ 4,08/kg com uma eficiência em massa do processo de 97,4% apresentando uma oportunidade de reduzir ainda mais a pegada ambiental da produção química. As descobertas deste estudo sobre a otimização da produção de BETFF usando isopropanol podem servir como um modelo para integrar solventes de base biológica de biorrefinarias, contribuindo assim para o objetivo mais amplo de fabricação química sustentável.
The use of biobased solvents obtained from biorefineries to produce phosphonium salts, such as ethyltriphenylphosphonium bromide (ETPB), is an alternative for reducing the environmental impact and promoting the circular economy, aligned with the principles of green chemistry. Screening of 12 solvents indicated that isopropanol presented the best yield due to its capacity to stabilize the transition state and, among the solvents analyzed, it had the lowest environmental and health impact. Optimal conditions were obtained in the temperature range 132ºC and 146°C. The multiobjective optimization using the genetic algorithm allowed optimization of the solventtriphenylphosphine ratio [S/TFF=46.2 mol/mol] and temperature [T=135.7ºc], obtaining a maximum yield of 76.1% and minimization of health and environmental impacts, with a health hazard index of 0.0119 m³/kg, Efactor of 9.30 kg/kg and environmental factor of 9.19 kg/kg. Regarding the biorefinery concept, the minimum selling price of the ETPB obtained was $ 4.08/kg, with a process mass efficiency of 97.4%, presenting an opportunity to further reduce the environmental footprint of chemical production. The findings of this study on optimizing ETPB production using isopropanol can serve as a model for integrating biobased solvents from biorefineries, thereby contributing to the broader goal of sustainable chemical manufacturing.
The use of biobased solvents obtained from biorefineries to produce phosphonium salts, such as ethyltriphenylphosphonium bromide (ETPB), is an alternative for reducing the environmental impact and promoting the circular economy, aligned with the principles of green chemistry. Screening of 12 solvents indicated that isopropanol presented the best yield due to its capacity to stabilize the transition state and, among the solvents analyzed, it had the lowest environmental and health impact. Optimal conditions were obtained in the temperature range 132ºC and 146°C. The multiobjective optimization using the genetic algorithm allowed optimization of the solventtriphenylphosphine ratio [S/TFF=46.2 mol/mol] and temperature [T=135.7ºc], obtaining a maximum yield of 76.1% and minimization of health and environmental impacts, with a health hazard index of 0.0119 m³/kg, Efactor of 9.30 kg/kg and environmental factor of 9.19 kg/kg. Regarding the biorefinery concept, the minimum selling price of the ETPB obtained was $ 4.08/kg, with a process mass efficiency of 97.4%, presenting an opportunity to further reduce the environmental footprint of chemical production. The findings of this study on optimizing ETPB production using isopropanol can serve as a model for integrating biobased solvents from biorefineries, thereby contributing to the broader goal of sustainable chemical manufacturing.