Modelling and experimental validation of dimethyl carbonate solvent recovery from an aroma mixture by batch distillation

• Published in: Chemical engineering research & design Vol. 147; pp. 1 - 17
• Main Authors: Rodriguez-Donis, Ivonne, Gerbaud, Vincent, Lavoine, Sophie, Meyer, Michel, Thiebaud-Roux, Sophie, Dupouyet, Alice
• Format: Journal Article
• Language: English
• Published: Rugby Elsevier B.V 01.07.2019; Elsevier Science Ltd; Elsevier
• Subjects: Analytical chemistry; Aqueous chemical equilibrium; Aroma compounds; Batch distillation; Chemical engineering; Chemical Sciences; Computer simulation; Distillation; Distillation apparatus; Enthalpy; Group contribution methods; Heat conductivity; Heat transfer; Interaction parameters; Liquid-vapor equilibrium; Modelling; Phase equilibria; Process simulation; Properties (attributes); Raw materials; Recovery; Solvent extraction; Solvent recovery; Solvents; Vapor pressure; Vaporization; Solvent recovery; Group contribution methods; Batch distillation; Process simulation; Aroma compounds
• ISSN: 0263-8762; 1744-3563
• DOI: 10.1016/j.cherd.2019.04.007

•Simulation of dimethyl carbonate recovery from aroma mixture with BatchColumn® software.•Prediction of physicochemical properties of aromas by using group contribution methods.•Modelling of vapour–liquid equilibrium of aroma mixtures using modified UNIFAC method.•Application of a based model methodology for solvent recovery from aroma mixtures. Modelling and experimental validation of solvent recovery from an aroma mixture by batch distillation process is presented, with particular emphasis of the effect of the prediction of the physicochemical properties and the phase equilibrium data on the content of the aroma compounds in the distillate cuts. The illustrative case study refers to an industrial batch distillation to recover dimethyl carbonate (DMC) from an extract generated by a solvent extraction process involving variable natural raw materials for tailored perfume and fragrance applications. Due to the high number of aroma compounds in natural extracts, a synthetic mixture containing six target aroma compounds (α-pinene, eucalyptol, linalool, cis-3-hexenol, fenchone and benzyl acetate) was mixed with DMC for the modelling and experimental studies of the batch distillation process. The methodology is tested through the simulation of the process with BatchColumn® software. As physicochemical properties of the aroma compounds and the vapour–liquid equilibrium (VLE) of all involved mixtures are required for simulation study, group contribution methods are used to predict missing properties such as vapour pressure, vaporisation enthalpy and liquid and vapour heat capacities. For VLE calculation, the modified UNIFAC group contribution method is considered and new binary interaction parameters for the main groups COO and CH2O are regressed from experimental data. Simulation results are in good agreement with experiments carried out in a fully automated batch distillation column at 15 kPa and help optimise the industrial process operation. The proposed methodology can be applied for the design of other solvent recovery process in fragrance industry.