TY - JOUR
T1 - New Experimental Data and Modeling of Glymes
T2 - Toward the Development of a Predictive Model for Polyethers
AU - Navarro, Pablo
AU - Crespo, Emanuel A.
AU - Costa, João M.L.
AU - Llovell, Fèlix
AU - García, Julián
AU - Rodríguez, Francisco
AU - Carvalho, Pedro J.
AU - Vega, Lourdes F.
AU - Coutinho, João A.P.
N1 - Publisher Copyright:
© 2017 American Chemical Society.
PY - 2017/7/12
Y1 - 2017/7/12
N2 - 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 density-pressure 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 (pρT) and derived properties, such as isothermal compressibility and isobaric thermal expansion, of eight glymes (glycol ethers) have been determined in wide ranges of temperatures (283-363 K) and pressures (0.1-95 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).
AB - 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 density-pressure 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 (pρT) and derived properties, such as isothermal compressibility and isobaric thermal expansion, of eight glymes (glycol ethers) have been determined in wide ranges of temperatures (283-363 K) and pressures (0.1-95 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).
UR - http://www.scopus.com/inward/record.url?scp=85025101681&partnerID=8YFLogxK
U2 - 10.1021/acs.iecr.7b01532
DO - 10.1021/acs.iecr.7b01532
M3 - Article
AN - SCOPUS:85025101681
SN - 0888-5885
VL - 56
SP - 7830
EP - 7844
JO - Industrial and Engineering Chemistry Research
JF - Industrial and Engineering Chemistry Research
IS - 27
ER -