New Experimental Data and Modeling of Glymes: Toward the Development of a Predictive Model for Polyethers
authors Navarro, P; Crespo, EA; Costa, JML; Llovell, F; Garcia, J; Rodriguez, F; Carvalho, PJ; Vega, LF; Coutinho, JAP
nationality International
journal INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
keywords EQUATION-OF-STATE; ASSOCIATING FLUID THEORY; SOFT-SAFT EQUATION; DIRECTIONAL ATTRACTIVE FORCES; THERMODYNAMIC DERIVATIVE PROPERTIES; PHASE-EQUILIBRIA CALCULATIONS; MOLECULAR-BASED EQUATIONS; VAPOR-LIQUID-EQUILIBRIA; GLYCOL DIMETHYL ETHERS; LENNARD-JONES CHAINS
abstract The design and optimization of industrial processes relies on the availability of robust and accurate models and equations of state (EoSs). Considering the further advancement of the use of soft-SAFT (one version of statistical associating fluid theory) EoS, toward its implementation in industrial processes, a methodology to determine the molecular model and transferable molecular parameters of glymes is discussed herein. In addition to the commonly used vapor pressure and saturated liquid densities, the description of the temperature and pressure effect is improved by including one additional densitypressure and one isothermal compressibility isotherm (both at 323 K) for the molecular parameter optimization. For the guiding of the selection and optimization of the soft-SAFT EoS molecular model and parameters, new high-pressure density data (p?T) and derived properties, such as isothermal compressibility and isobaric thermal expansion, of eight glymes (glycol ethers) have been determined in wide ranges of temperatures (283363 K) and pressures (0.195 MPa). The selected molecular model (considering that only the hydroxyl end groups are able to establish associative interactions) and its parameters provide an excellent description of the experimental data, being able to predict the characteristic crossover point observed for the isobaric thermal expansivities. The robustness and enhanced physical meaning of the molecular model and molecular parameters allow the use of correlations with the molecular weight. The transferability of the proposed molecular parameters is further used to predict the liquid densities for PEGDME250 (a blend of di alkyl ethers similar to the Selexol solvent).
publisher AMER CHEMICAL SOC
issn 0888-5885
year published 2017
volume 56
issue 27
beginning page 7830
ending page 7844
digital object identifier (doi) 10.1021/acs.iecr.7b01532
web of science category Engineering, Chemical
subject category Engineering
unique article identifier WOS:000405643200023
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  impact metrics
times cited (wos core): 0
journal impact factor (jcr 2016): 2.843
5 year journal impact factor (jcr 2016): 3.027
category normalized journal impact factor percentile (jcr 2016): 75.185
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