Extended UNIQUAC Thermodynamic Modeling of Aqueous Two-Phase Systems, Water + Salt + Short-Chain Alcohol

Abstract

The extended UNIQUAC activity coefficient model for electrolyte solutions was used for simulating the water + shortchain alcohol (1-propanol, 2-propanol, and tert-butanol) + salt (NaCl, KCl, NH 4 Cl, Na 2 SO 4 , and K 2 SO 4 ) systems in a wide temperature range (0−100 °C). Experimental data were used for determining the interaction parameters (water + alcohol and alcohol + ion) and the volume and surface area parameters. Parameters for water + ion interactions were taken from previous publications. Equilibrium calculations including SLLV, SLL, SLV, LLV, LV, SV, and SL were performed with the model. The results are largely in agreement with those obtained experimentally. Model parameters previously published for these systems were revised based on new data.

Using Reaktoro for mineral and gas solubility calculations with the Extended UNIQUAC model

“…▪ Prediction of thermal properties and phase behavior of aqueous electrolyte systems (Thomsen et al, 1996). Over the past almost four decades, the extended UNIQUAC model has been further enhanced, extended, parameterized, and applied to various aqueous electrolyte systems and engineering applications (Aronu et al, 2011;Arrad et al, 2016Arrad et al, , 2017Arshad et al, 2016Arshad et al, , 2017Awan et al, 2010;Barzegar-Jalali et al, 2020;Bonalumi et al, 2016;Chakravarty et al, 2015bChakravarty et al, , 2015aChokradjaroen et al, 2012;Christensen & Thomsen, 2003Corrêa et al, 2023;Corrêa, Hao, et al, 2022;Darde et al, 2009Darde et al, , 2011Darde, Maribo-Mogensen, et al, 2012;Eftekhari et al, 2017;Faramarzi, Kontogeorgis, et al, 2009;Faramarzi, Kontogorgis, et al, 2009;Figueroa et al, 2016;Fosbøl et al, 2009aFosbøl et al, , 2009bFosbøl et al, , 2013García et al, 2005bGarcía et al, , 2006bGaspar, Arshad, et al, 2014;Gaspar et al, 2016;Gomis et al, 2022;Haghtalab & Peyvandi, 2012;Hashemi et al, 2020;Hingerl et al, 2014;Iliuta et al, 2000Iliuta et al, , 2002Kontogeorgis et al, 2022;Kovalenko et al, 2011;…”

“…▪ Assessing BaSO 4 scaling for petroleum and geothermal industries (Corrêa, Hao, et al, 2022). ▪ Simulation of electrolyte solutions involving water, short-chain alcohols, and salts at a wide temperature range (Gomis et al, 2022;Thomsen et al, 2004).…”