This directory contains files with parameters for PC-SAFT.
The files named according to the pattern NameYear.json correspond to published parameters. The corresponding publication is provided in the literature.bib file.
- We provide regular PC-SAFT parameters, i.e. parameters for substances that are not described via group contribution (GC) methods.
- Substances that can be described via GC approaches are given in
gc_substances.jsonalongside their segment and bond information. - Segment SAFT parameters are given in files denoted as
NameYear_homo.jsonorNameYear_hetero.jsonfor homo-segmented and hetero-segmented GC methods, respectively.
| file | |
|---|---|
gc_substances.json |
Chemical structure of substances to be used in group contribution methods |
| file | model | publication |
|---|---|---|
gross2001.json |
non-associating and non-polar substances | 🔗 |
gross2002.json |
associating substances | 🔗 |
gross2005_fit.json |
quadrupolar substances, quadrupole adjusted in regression | 🔗 |
gross2005_literature.json |
quadrupolar substances, quadrupole moment taken from literature | 🔗 |
gross2006.json |
dipolar substances | 🔗 |
loetgeringlin2018.json |
multiple substance families with viscosity parameters for entropy scaling | 🔗 |
rehner2020.json |
water and alcohols with surface tension data included in the regression | 🔗 |
| file | model | publication |
|---|---|---|
sauer2014_homo.json |
GC segment parameters for homo segmented PC-SAFT | 🔗 |
sauer2014_hetero.json |
GC segment parameters for hetero segmented PC-SAFT | 🔗 |
loetgeringlin2015_homo.json |
GC segment parameters for homo segmented PC-SAFT including parameters for viscosity for entropy scaling | 🔗 |