Application of COSMO-RS Method for the Prediction of Liquid-Liquid Equilibrium of Water/n-Dodecane/1-Butanol

Abstract

The liquid-liquid equilibrium (LLE) for the system water-dodecane-butanol was estimated using the UNIQUAC model. In the UNIQUAC model interaction parameters were estimated from the vapor-liquid equilibrium (VLE) and LLE data of their constituent binary pairs. The water-dodecane-butanol LLE was experimentally measured at 298.15 K. Phase stability constraints were taken into account while calculating the binary interaction parameters from the mutual solubility data. The COSMO-RS method was used to estimate the activity coefficient in the miscible binary pair. The ternary LLE composition was predicted using the experimental VLE data as well as using the COSMO-RS calculated activity coefficient data along with the experimental mutual solubility data. In the latter case the root mean square deviation (RMSD) for the distribution of butanol between aqueous and organic phase is 0.24%. The corresponding UNIFAC model prediction is 7.63%.

Analysis of countercurrent membrane vapor extraction of a dilute aqueous biosolute

“…Here, we adopt the NRTL and UNIQUAC models introduced by Prausnitz and coworkers to provide activity coefficients for the binary water/butanol system of the feed stream and the ternary water/butanol/dodecane system of the solvent stream, respectively. Binary activity coefficients were calculated using the NRTL equation with interaction and nonrandomness parameters obtained by Gmehling and Onken from fits to experimental butanol/water vapor/liquid equilibrium data reported by Butler et al Ternary activity coefficients were calculated based on vapor‐liquid and liquid‐liquid equilibria for the constituent binary pairs as outlined by Balasubramonian et al and others . We performed selected calculations for water/butanol/dodecane ternary liquid‐liquid phase equilibria at ambient temperature to confirm the binary parameters reported by Balasubramonian et al Kelvin curvature effects in the phase‐equilibrium calculations prove negligible …”

“…The chosen operating temperature of 40°C is typical of the fermentation process and allows for waste‐heat utilization from the bioreactor. Choice of dodecane as a prototype solvent rests primarily on the availability of pertinent vapor‐liquid‐liquid equilibrium data for the water/butanol/dodecane system at ambient temperature . We present here a feasible engineering design for a countercurrent MVE module.…”

Recovery of dilute aqueous butanol by membrane vapor extraction with dodecane or mesitylene

“…Activity coefficients in the MVE system were determined by application of the UNIQUAC model [22][23][24]. Binary water/butanol, water/ dodecane, and butanol/dodecane UNIQUAC parameters were calculated from vapor/liquid and liquid/liquid equilibrium data [25]. Water/ mesitylene UNIQUAC parameters were provided by the ASPEN software.…”

n‐Butanol: An Ecologically and Economically Viable Extraction Solvent for Isolating Polar Products from Aqueous Solutions

“…[18c] Liquid-liquid equilibria based on quantum-chemical calculations with COSMO-RS were also reported with errors of 0.24 % relative to experimental data. [32] COSMO-RS was also employed to select solvents for the extraction of food aromas. [33] This indicates that computational methods can be a very useful tool for solvent selection.…”