Desenvolvimento de modelos preditivos para o parâmetro de interação binária na descrição do equilíbrio líquido-vapor de solventes eutéticos profundos e CO2 utilizando equações de estado cúbicas

Abstract

Considering the growing concern regarding climate conditions, especially CO2 emissions, as well as the need to search for more sustainable solutions to the usual carbon capture and storage technologies, this study is motivated by the potential of deep eutectic solvents (DES) in CO2 absorption. The current research focuses in modelling the liquid-vapor equilibrium (LVE) stablished between DES and CO2 through the use of cubic equations of state (EoS) proposed by Soave-Redlich-Kwong (SRK-EdE) and Peng-Robinson (PR-EdE), emphasizing the estimation and prediction of the cohesive binary interaction parameter (k_ij). Given the structural complexity of the SEP, formed by hydrogen bond donors and acceptors, their critical properties were estimated through the modified Lydersen-Joback-Reid group contribution method, treating the SEP as pseudocomponents. It was possible to establish the simulations to adjust k_ij for 46 different SEP, subjected to different temperatures, and resulting in values higher than 0.2, contradicting the typical range adopted in the literature between [-0.1;0.2]. These results demonstrate the need for an accurate parameterization when modeling systems established between SEP and CO2. A correlation was then developed to predict k_ij values as a function of SEP’s acentric factor and CO2 critical temperature, obtaining average absolute relative deviations (AARD%) of 4.89% for the SRK-EdE model and 4.75% for the PR-EdE, when compared to the k_ij values adjusted from the literature data. In addition, it was possible to carry out clustering strategies to classify the SEP and obtain even more accurate correlations, with mean absolute deviations (AD%) between 1.69% and 4.05%.