Simulation of Organic Liquid Products Deoxygenation by Multistage Countercurrent Absorber/Stripping Using CO2 as Solvent with Aspen-HYSYS: Thermodynamic Data Basis and EOS Modeling

Elinéia Castro Costa; Welisson de Araújo Silva; Eduardo Gama Ortiz Menezes; Marcilene Paiva da Silva; Vânia Maria Borges Cunha; Andréia de Andrade Mâncio; Marcelo Costa Santos; Sílvio Alex Pereira da Mota; Marilena Emmi Araújo; Nélio Teixeira Machado

doi:10.3390/molecules26144382

Simulation of Organic Liquid Products Deoxygenation by Multistage Countercurrent Absorber/Stripping Using CO₂ as Solvent with Aspen-HYSYS: Thermodynamic Data Basis and EOS Modeling

Molecules. 2021 Jul 20;26(14):4382. doi: 10.3390/molecules26144382.

Affiliations

¹ Graduate Program of Natural Resources Engineering of Amazon, Rua Corrêa N° 1, Campus Profissional-UFPA, Belém 66075-110, Pará, Brazil.
² Graduate Program of Chemical Engineering, Rua Corrêa N° 1, Campus Profissional-UFPA, Belém 66075-110, Pará, Brazil.
³ Faculty of Sanitary and Environmental Engineering, Rua Corrêa N° 1, Campus Profissional-UFPA, Belém 66075-123, Pará, Brazil.

Abstract

In this work, the thermodynamic data basis and equation of state (EOS) modeling necessary to simulate the fractionation of organic liquid products (OLP), a liquid reaction product obtained by thermal catalytic cracking of palm oil at 450 °C, 1.0 atmosphere, with 10% (wt.) Na₂CO₃ as catalyst, in multistage countercurrent absorber/stripping columns using supercritical carbon dioxide (SC-CO₂) as solvent, with Aspen-HYSYS was systematically investigated. The chemical composition of OLP was used to predict the density (ρ), boiling temperature (T_b), critical temperature (T_c), critical pressure (P_c), critical volume (V_c), and acentric factor (ω) of all the compounds present in OLP by applying the group contribution methods of Marrero-Gani, Han-Peng, Marrero-Pardillo, Constantinou-Gani, Joback and Reid, and Vetere. The RK-Aspen EOS used as thermodynamic fluid package, applied to correlate the experimental phase equilibrium data of binary systems OLP-_i/CO₂ available in the literature. The group contribution methods selected based on the lowest relative average deviation by computing T_b, T_c, P_c, V_c, and ω. For n-alkanes, the method of Marrero-Gani selected for the prediction of T_c, P_c and V_c, and that of Han-Peng for ω. For alkenes, the method of Marrero-Gani selected for the prediction of T_b and T_c, Marrero-Pardillo for P_c and V_c, and Han-Peng for ω. For unsubstituted cyclic hydrocarbons, the method of Constantinou-Gani selected for the prediction of T_b, Marrero-Gani for T_c, Joback for P_c and V_c, and the undirected method of Vetere for ω. For substituted cyclic hydrocarbons, the method of Constantinou-Gani selected for the prediction of T_b and P_c, Marrero-Gani for T_c and V_c, and the undirected method of Vetere for ω. For aromatic hydrocarbon, the method of Joback selected for the prediction of T_b, Constantinou-Gani for T_c and V_c, Marrero-Gani for P_c, and the undirected method of Vetere for ω. The regressions show that RK-Aspen EOS was able to describe the experimental phase equilibrium data for all the binary pairs undecane-CO₂, tetradecane-CO₂, pentadecane-CO₂, hexadecane-CO₂, octadecane-CO₂, palmitic acid-CO₂, and oleic acid-CO₂, showing average absolute deviation for the liquid phase (AADx) between 0.8% and 1.25% and average absolute deviation for the gaseous phase (AADy) between 0.01% to 0.66%.

Keywords: Aspen-HYSYS; EOS Modeling; OLP; process simulation; thermodynamic data basis.