INVESTIGADORES
CISMONDI DUARTE Martin
congresos y reuniones científicas
Título:
Molecular Design of Solvents for Sustainable Chemical Processes
Autor/es:
SCILIPOTI, J.A.; CISMONDI DUARTE, MARTIN; ESTEBAN ALBERTO BRIGNOLE
Reunión:
Conferencia; 13th International Conference on Properties and Phase Equilibria for Products and Process Design (PPEPPD 2013); 2013
Resumen:
The second generation raw materials for renewable chemical products and biofuels are based on the use of
biomass , mainly from ligno-cellulosic sources. Many challenging separations problems are faced for the conversion of
cellulosic materials in fuels and chemicals. Even though there are different wood processing, in the present work we
focus mainly on the process of detoxification of hydroxilates; that will be used for the production of ethanol and other
chemicals by fermentation processes.
In this work, the ECOFAC molecular design of solvents program (Cismondi and Brignole [1]) is upgraded to deal with
the separation of organic chemicals found in wood hydroxilates, that are toxic for the fermentation process. For this
purpose, the ECOFAC model is extended to cover the prediction and computer aided synthesis of associating
compounds based on the A-UNIFAC model [2] and the extension of the molecular synthesis algorithm to complex
aromatic compounds.
The predictions of the ECOFAC program of pure component physical properties, boiling points, critical properties and
densities based on UNIFAC groups is revised as well as the prediction of pure components viscosities.
Examples of selection of solvents for different toxic components are presented and a strategy, for solvent selection with
multiple objetive optimization goals, is presented. The ECOFAC program is also updated for the prediction of
environmental properties, among others: octanol water partition coefficients and water solubilities of organic
compounds.
The program also incorporates a more general molecular design procedure to generate families of lignocellulosic
derivatives that are toxic for the fermentation process. In this way potential solvents can be screened in their capacity to
separate these products. As a difference with a typical extraction process the raffinate is in this separation problem the
product to be recovered and for this reason the primary solvent properties are more restrictive than in conventional
extraction processes.