(Solid + liquid) equilibrium phase diagrams in binary mixtures containing terpenes: New experimental data and analysis of several modelling strategies with modified UNIFAC (Dortmund) and PC-SAFT equation of state

Marcin Okuniewski , Kamil Paduszyński , Urszula Domańska-Żelazna


In this study, interactions between terpenes and alcohols or hydrocarbons have been considered and investigated. With this aim, the (solid + liquid) equilibrium (SLE) phase diagrams for binary systems of {(−)-menthol, or thymol + 1-decanol, or benzyl alcohol, or 2-cyclohexanethanol, or n-decane} were determined at ambient pressure. A dynamic method was used over a broad range of terpene mole fraction and temperature. The simple eutectic mixtures with a complete miscibility in the liquid phase were detected for all systems. The basic thermal properties of the pure terpenes and some solvents, i.e. melting temperatures as well as the enthalpy of fusion, have been measured with differential scanning calorimetry. Thermodynamic modelling of the phase diagrams in terms of the well-known group contribution method modified UNIFAC (Dortmund) as well as molecular-based PC-SAFT equation of state, was carried out in order to assess overall performance of these approaches when used to describe SLE in such complex cross-associating mixtures like these under study. In particular, different predictive strategies for assessing the binary interaction parameters of PC-SAFT model were proposed and tested.
Author Marcin Okuniewski (FC / DPC)
Marcin Okuniewski,,
- Department Of Physical Chemistry
, Kamil Paduszyński (FC / DPC)
Kamil Paduszyński,,
- Department Of Physical Chemistry
, Urszula Domańska-Żelazna (FC / DPC)
Urszula Domańska-Żelazna,,
- Department Of Physical Chemistry
Journal seriesFluid Phase Equilibria, ISSN 0378-3812
Issue year2016
NoSp. issue
Publication size in sheets0.55
Keywords in EnglishTerpenes; (Solid + liquid) equilibrium; Modified UNIFAC (Dortmund); PC-SAFT
ASJC Classification1606 Physical and Theoretical Chemistry; 3100 General Physics and Astronomy; 1500 General Chemical Engineering
URL http://www.sciencedirect.com/science/article/pii/S0378381215302909
Languageen angielski
1-s2.0-S0378381215302909-main_3.pdf 783.09 KB
Score (nominal)30
Score sourcejournalList
ScoreMinisterial score = 30.0, 01-02-2020, ArticleFromJournal
Ministerial score (2013-2016) = 30.0, 01-02-2020, ArticleFromJournal
Publication indicators Scopus Citations = 11; WoS Citations = 11; Scopus SNIP (Source Normalised Impact per Paper): 2016 = 1.187; WoS Impact Factor: 2016 = 2.473 (2) - 2016=2.499 (5)
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