A-UNIFAC modelling of binary and multicomponent phase equilibria of fatty esters+water+methanol+glycerol

Garrido, Nuno M.; Ferreira, Olga; Lugo, Rafael; Hemptinne, Jean-Charles de; Macedo, Eugénia A.; Bottini, Susana B.

Publication

A-UNIFAC modelling of binary and multicomponent phase equilibria of fatty esters+water+methanol+glycerol

2009Conference paper

dc.contributor.author	Garrido, Nuno M.
dc.contributor.author	Ferreira, Olga
dc.contributor.author	Lugo, Rafael
dc.contributor.author	Hemptinne, Jean-Charles de
dc.contributor.author	Macedo, Eugénia A.
dc.contributor.author	Bottini, Susana B.
dc.date.accessioned	2010-02-25T15:10:57Z
dc.date.available	2010-02-25T15:10:57Z
dc.date.issued	2009
dc.description.abstract	The production of methyl and ethyl esters of fatty acids is of great industrial interest, considering the direct application of these esters as biodiesel. For biodiesel purification and by-products recovery processes design and optimization, the prediction of the phase behaviour of mixtures containing fatty esters, alcohols, glycerol and water is of utmost importance. In this work we show the capability of a A-UNIFAC to correlate and predict phase behaviour of these mixtures. This GE model is an extension of UNIFAC that explicitly includes association effects between groups based on the statistical Wertheim theory [1]. For the water-esters binary systems, the residual and association parameters have been previously estimated using low pressure VLE data [1]. The use of these parameters to predict liquid-liquid equilibrium results in good agreement with experimental information on binaries of water with acetic, octanoic or dodecanoic acids methyl esters. The association effect in methanol and glycerol are represented with the same hydrogen bonding hydroxyl groups (OH) with two associating sites, one group in methanol and three in glycerol. For the residual contribution, both molecules are considered as molecular groups (CH3OH and C3H8O3). The residual interaction parameters between CH3OH and C3H8O3 were obtained by fitting isothermal liquid-liquid equilibrium data on the ternary system dodecanoic acid methyl ester-methanol–glycerol [2]. The glycerol/paraffin (C3H8O3/CH2) and glycerol/ester (C3H8O3/CCOO) interaction parameters were estimated by fitting experimental data on liquid-liquid equilibrium and infinite dilution activity coefficients of the binary systems dodecanoic acid methyl ester-glycerol and hexanoic acid methyl ester-glycerol between 320-438 K [2]. A-UNIFAC with the final set of parameters is able to predict with good agreement experimental data on binary and ternary liquid-liquid equilibria of glycerol + methanol + fatty esters as well as infinite dilution activity coefficient for this system. References [1] O. Ferreira, E.A. Macedo, S.B. Bottini, Fluid Phase Equilib. 227 (2005) 165-176. [2] F.M. Korgitzsch, Study of Phase Equilibria as a Fundament for the Refinement of Vegetable and Animal Fats and Oils. Ph.D. Dissertation, TU Berlin, 1993.	pt
dc.identifier.citation	Garrido, Nuno; Ferreira, Olga; Lugo, Rafael, Hemptinne, Jean-Charles de; Macedo, Eugénia A.; Bottini, Susana B. (2009). A-UNIFAC modelling of binary and multicomponent phase equilibria of fatty esters+water+methanol+glycerol. In VIII Iberoamerican Conference on Phase Equilibria and fluid properties for Process Design. Portimão. ISBN 978-989-20-1694-8	pt
dc.identifier.isbn	978-989-20-1694-8
dc.identifier.uri	http://hdl.handle.net/10198/2170
dc.language.iso	eng	pt
dc.title	A-UNIFAC modelling of binary and multicomponent phase equilibria of fatty esters+water+methanol+glycerol	pt
dc.type	conference paper
dspace.entity.type	Publication
oaire.citation.conferencePlace	Portimão	pt
oaire.citation.title	VIII Iberoamerican Conference on Phase Equilibria and Fluid Properties for Process Design - Equifase 2009: Book of abstracts	pt
person.familyName	Ferreira
person.givenName	Olga
person.identifier.ciencia-id	9F1D-C75A-4A54
person.identifier.orcid	0000-0001-8414-3479
person.identifier.rid	M-4567-2013
person.identifier.scopus-author-id	57203083219
rcaap.rights	openAccess	pt
rcaap.type	conferenceObject	pt
relation.isAuthorOfPublication	59e0c608-0c21-4191-af5e-529d21970399
relation.isAuthorOfPublication.latestForDiscovery	59e0c608-0c21-4191-af5e-529d21970399