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Title: | Development of simple and transferable molecular models for biodiesel production with the soft-SAFT equation of state |
Author: | Oliveira, Mariana B. Freitas, Samuel V. D. Llovell, Felix Vega, Lourdes F. Coutinho, Joao A. P. |
Keywords: | DIRECTIONAL ATTRACTIVE FORCES LENNARD-JONES CHAINS FATTY-ACID METHYL DENSITY EXPERIMENTAL MEASUREMENTS ASSOCIATING FLUID THEORY VAPOR-LIQUID-EQUILIBRIA HEAVY N-ALKANES PHASE-EQUILIBRIA IONIC LIQUIDS ETHYL-ESTERS |
Issue Date: | 2014 |
Publisher: | INST CHEMICAL ENGINEERS |
Abstract: | The knowledge of fatty acid esters/biodiesels thermodynamic properties is crucial not only for developing optimal biodiesel production and purification processes, but also for enhancing biodiesels performance in engines. This work is intended to apply a simple but reliable theoretically based sound model, the soft-SAFT EoS, as a tool for the development, design, scale-up, and optimization of biodiesels production and purification processes. A molecular model within the soft-SAFT EoS framework is proposed for the fatty acid esters, and the Density Gradient Theory approach is coupled into soft-SAFT for the description of interfacial properties, while the Free-Volume Theory is used for the calculation of viscosities, in an integrated model. For pressures up to 150 MPa, and in the temperature range 288.15-423.15K, density, surface tension, viscosity and speed of sound data for fatty acid methyl and ethyl esters, ranging from C-8:0 to C-24:0, with up to three unsaturated bonds, are described with deviations inferior to 5%. Finally, in order to validate the predictive ability of the model to be applied in the biodiesel groundwork, the high pressure densities and viscosities for 8 biodiesels were predicted with the soft-SAFT EoS, reinforcing the validity of the approach to obtain reliable predictions for engineering purposes. (C) 2014 The Institution of Chemical Engineers. Published by Elsevier B.V. All rights reserved. |
Peer review: | yes |
URI: | http://hdl.handle.net/10773/20757 |
DOI: | 10.1016/j.cherd.2014.02.025 |
ISSN: | 0263-8762 |
Publisher Version: | 10.1016/j.cherd.2014.02.025 |
Appears in Collections: | CICECO - Artigos |
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File | Description | Size | Format | |
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Development of simple and transferable molecular models for biodiesel production with the soft-SAFT equation of state_10.1016j.cherd.2014.02.025.pdf | 2.72 MB | Adobe PDF |
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