Journal
JOURNAL OF CHEMICAL AND ENGINEERING DATA
Volume 65, Issue 12, Pages 5862-5890Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jced.0c00746
Keywords
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Funding
- Engineering and Physical Sciences Research Council (EPSRC) of the UK [GR/T17595, GR/N35991, EP/E016340, EP/P006965, EP/J014958]
- Future ContinuousManufacturing and Advanced Crystallization ResearchHub [EP/P006965/1]
- European Union's Horizon 2020 research and innovation program [727503-ROLINCAP-H2020LCE-2016-2017/H2020-LCE-2016-RES-CCS-RIA]
- PETRONAS Research
- Royal Academy of Engineering [RCSRF18193]
- Eli Lilly and Company [RCSRF18193]
- Lilly through the PharmaSEL Programme
- EPSRC/Lilly Prosperity Partnership [EP/T005556/1]
- GlaxoSmithKline plc (GSK) via the Engineered Medicines Lab
- QatarNational Research Fund [8-1648-2-688]
- EPSRC
- EPSRC [EP/P006965/1, EP/T005556/1] Funding Source: UKRI
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We present the latest developments in thermodynamic modeling using the SAFT-gamma Mie group-contribution equation of state. The group database is updated, featuring now 58 groups; this expanded database incorporates new parameters for interactions between both like and unlike groups. This provides the capability to treat mixtures including alcohols, ethers, ketones, carboxylic acids, and acetates, amines, aromatic and cyclic compounds, electrolytes, inorganic acids, and some common solvents, such as water and acetone. A discussion is provided relating to the assignment of the groups, including some secondary groups that are introduced for multifunctional molecules to capture the influence of molecular polarization effects on the thermodynamic properties. Performance of the SAFT-gamma Mie approach is illustrated for a wide variety of systems, highlighting its use in describing solid-liquid as well as vapor-liquid and liquid-liquid equilibria.
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