Predição da solubilidade de gases em líquidos iônicos utilizando equações SAFT

• Ano de defesa: 2017
• Autor(a) principal: Carvalho, Marlon Loreno de
• Orientador(a): Paredes, Marcio Luis Lyra
• Banca de defesa: Tavares, Frederico Wanderley , Lima, Eduardo Rocha de Almeida , Peixoto, Fernando Cunha
• Tipo de documento: Dissertação
• Tipo de acesso: Acesso aberto
• Idioma: por
• Instituição de defesa: Universidade do Estado do Rio de Janeiro
• Programa de Pós-Graduação: Programa de Pós-Graduação em Engenharia Química
• Departamento: Centro de Tecnologia e Ciências::Instituto de Química
• País: BR
• Palavras-chave em Português: Líquidos iônicos; Contribuição de grupos; Termodinâmica; CO2; Absorção
• Palavras-chave em Inglês: Ionic liquids; Group contribution; Thermodynamics; CO2; Absorption
• Área do conhecimento CNPq: CNPQ::ENGENHARIAS::ENGENHARIA QUIMICA
• Link de acesso: http://www.bdtd.uerj.br/handle/1/12077

Membrane Technologies have been studied and applied in several industrial processes, as in separation between carbon dioxide (CO2) and methane (CH4), especially with high amount of CO2. Ionic liquids (IL‟s) have been studied as promising materials due to the high solubility of CO2 in these IL‟s. In this work, GC-sPC-SAFT (Group Contribution Simplified Perturbed Chain Statistical Associating Fluid Theory), and GC-PPC-SAFT (including the polar term related to quadrupole interactions) equations of state (EOS) were applied in order to describe thermohpysical properties of this IL‟s and predict gas solubility experimental data from literature. Previous works from literature proposed an equation in which the parameters for the pure components were estimated, obtaining a correlation of the molecular parameters of the IL‟s as a function of the molecular weight, and the association parameters were transferred from alkanols. This work proposed a new strategy to parameterize aprotic and protic IL‟s with GC-sPC-SAFT, including the usage of group contribution (GC) methods for IL‟s, and reevaluating the association parameters, decreasing deviations between experimental and calculated values for thermophysical properties of IL‟s. Two different strategies were applied in order to obtain SAFT parameters for pure IL‟s: The first one consists of estimating parameters by fitting density experimental data for pure IL‟s over a large range of temperatures, and second one fitting simultaneously density and speed of sound experimental data. The parameters obtained for these IL‟s were used to predict the solubility of CO2 in them. For aprotic IL‟s, the results obtained for this work with the parameters obtained by the first strategy are better than the alternatives available in literature. However, it showed low accuracy. The results obtained in this work for the parameterization with density and speed of sound are able to predict the solubility of CO2 with high accuracy, showing to be the best alternative. The results obtained in this work for protic IL‟s with GC-sPC-SAFT have never been reached before, and the IL‟s were represented by a new association scheme, called Double 2B . For these IL‟s, the prediction of thermophysical properties was vulnerable to the chosen combining rule for the association between the groups in the molecule. The vapor-liquid equilibria, especially for the ternary system {IL + H2O + CO2} showed vulnerable to the combining rule between water and the two associating sites of the IL