parameters

Parameters

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.json alongside their segment and bond information.
• Segment SAFT parameters are given in files denoted as NameYear_homo.json or NameYear_hetero.json for homo-segmented and hetero-segmented GC methods, respectively.

List of Substances with Segment Information

file
gc_substances.json	Chemical structure of substances to be used in group contribution methods

Regular Parameters

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	🔗

Group-Contribution Parameters

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	🔗