TY - JOUR
T1 - Comparison of SAFT-VR-Mie and CP-PC-SAFT in predicting phase behavior of associating systems IV. Methanol–aliphatic hydrocarbons
AU - Polishuk, Ilya
AU - Garrido, José Matías
N1 - Publisher Copyright:
© 2019 Elsevier B.V.
PY - 2019/10/1
Y1 - 2019/10/1
N2 - This study compares the predictions of CP-PC-SAFT and SAFT-VR-Mie for the binary systems of methanol with aliphatic hydrocarbons in a wide range of conditions. For each of the models, a universal value of the binary adjustable parameter k12 was fitted to just one experimental datum; namely, the UCEP of n-butane(1) – methanol(2). The resulting model-specific values were implemented for predicting the entire available LLE data in other homologues until n-decane, the critical loci from methane and till n-hexatriacontane, along with the relevant VLE. With these methodologies, 3 association kernels of SAFT-VR-Mie attached by 8 sets of pure compound parameters yielded particularly poor estimations of the LL critical loci in the n-alkane–methanol series of systems. The same can be concluded in the cases of some additional SAFT-VR versions, SAFT-HR, and soft-SAFT. Unlike these, the relevant results of PC-SAFT approaches in general are reasonably good, while those of CP-PC-SAFT are surprisingly accurate. In addition, the rigorous obeying of the pure compound Tc and Pc makes CP-PC-SAFT advantageous in predicting the VL critical loci and phase equilibria in the asymmetric systems of methanol. However, its performance in estimating VLE of the more symmetric systems becomes comparable to SAFT-VR-Mie. In addition, CP-PC-SAFT is superior in estimating the excess enthalpies.
AB - This study compares the predictions of CP-PC-SAFT and SAFT-VR-Mie for the binary systems of methanol with aliphatic hydrocarbons in a wide range of conditions. For each of the models, a universal value of the binary adjustable parameter k12 was fitted to just one experimental datum; namely, the UCEP of n-butane(1) – methanol(2). The resulting model-specific values were implemented for predicting the entire available LLE data in other homologues until n-decane, the critical loci from methane and till n-hexatriacontane, along with the relevant VLE. With these methodologies, 3 association kernels of SAFT-VR-Mie attached by 8 sets of pure compound parameters yielded particularly poor estimations of the LL critical loci in the n-alkane–methanol series of systems. The same can be concluded in the cases of some additional SAFT-VR versions, SAFT-HR, and soft-SAFT. Unlike these, the relevant results of PC-SAFT approaches in general are reasonably good, while those of CP-PC-SAFT are surprisingly accurate. In addition, the rigorous obeying of the pure compound Tc and Pc makes CP-PC-SAFT advantageous in predicting the VL critical loci and phase equilibria in the asymmetric systems of methanol. However, its performance in estimating VLE of the more symmetric systems becomes comparable to SAFT-VR-Mie. In addition, CP-PC-SAFT is superior in estimating the excess enthalpies.
KW - Interfacial tensions
KW - LLE
KW - Methanol
KW - Predictive modelling
KW - SAFT
KW - Thermodynamic properties
KW - VLE
UR - http://www.scopus.com/inward/record.url?scp=85070733561&partnerID=8YFLogxK
U2 - 10.1016/j.molliq.2019.111321
DO - 10.1016/j.molliq.2019.111321
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AN - SCOPUS:85070733561
SN - 0167-7322
VL - 291
JO - Journal of Molecular Liquids
JF - Journal of Molecular Liquids
M1 - 111321
ER -