Integration of COSMO‐based methodologies into commercial process simulators: Separation and purification of reuterin

V. R. Ferro, E. Ruiz, M. Tobajas, and J. F. PalomarSeccio´n de Ingenieri´a Qui´mica, Universidad Auto´noma de Madrid, 28049 Madrid, SpainDOI 10.1002/aic.13746Published online February 1, 2012 in Wiley Online Library (wileyonlinelibrary.com).The conceptual design of a new process is developed via computer-aided simulation for separating and purifying reuterin,an antimicrobial substance obtained by bacterial fermentation of glycerol, from its mixture with the nonfermented substrate,the main subproduct of the process (1,3-propanediol) and water. The nondatabank components included in the simulationsare created by using the structures derived from quantum mechanical calculations and the properties (molecular weight,normal boiling point, and mass density) estimated by COSMO-RS method. The unknown remainder properties are estimatedby the methods and models used by default in Aspen Plus (v7.3). The COSMOSAC property model, also implemented inAspen Plus, is specified with the molecular volumes and sigma profiles obtained by COSMO-RS. The properties (boilingtemperatures, densities, VL equilibria, etc.) predicted for glycerol, 1,3-propanediol, water, and their mixtures by COSMO-based methods agree reasonably well with experimental reported values, whereas those obtained for reuterin derivativesare consistent with the behavior of amphoteric compounds having strong capabilities to interact attractively with hydrogendonor and acceptor groups all together. The process consists of a two-stage distillation operation, the first of whichremoves the water and the second one separates reuterin as a 99.5 wt %-pure bottom product. The second column operatesat low pressure (ca. 40 kPa) to avoid thermal decomposition of reuterin (over 280 C) and guaranties 99.9% recovery of thedesired product. Water removing offers different heat integration and energy-saving opportunities considering thatcondenser pressure of the first column can be increased to 15 bar preserving the thermal integrity of the reuterin.Dimensions of the equipments as well as capital and operating costs are evaluated.

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