Gmehling, Jürgen

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Jürgen Gmehling

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Thermodynamic models and factual data banks - ideal tools for the development of chemical processes

ORAL PRESENTATION Open Access
Thermodynamic models and factual data
banks-ideal tools for the development of
chemical processes
Jürgen Gmehling
From 6th German Conference on Chemoinformatics, GCC 2010
Goslar, Germany. 7-9 November 2010
The synthesis, design and simulation of chemical pro-
cesses, in particular thermal separation processes is
today carried out by solving the resulting balance equa-
tions of a mathematical model of the considered unit
operation or the whole chemical plant using sophisti-
cated commercial process simulation software.
The reliability and correctness of the simulation
results is mainly influenced by the reliability and cor-
rectness of the thermophysical property parameters used
for the pure compounds and their mixtures. For the
description of the required phase equilibria GE-models
and equations of state were developed. These models
allow the prediction of the phase equilibrium behavior
of multicomponent systems using binary experimental
data only.
However, since the number of experimental binary
data is limited, these methods often cannot be applied.
Therefore in particular for process development reliable
predictive models with a large range of applicability are
most important.
With the help of the worldwide largest factual data
bank (Dortmund Data Bank (DDB)) for pure component
properties, phase equilibria and excess properties, in the
last 35 years powerful group contribution methods
(UNIFAC, modified UNIFAC) have been developed in
my research group. By combination of cubic equations
of state with the group contribution concept, now even
the phase equilibrium behavior with supercritical com-
pounds can be predicted. At the same time other impor-
tant properties (e.g. densities, enthalpies, heat capacities,
etc.) can directly be predicted. With the development of
an adequate electrolyte model (LIQUAC, LIFAC) the
equation of state approach was even extended to sys-
tems with strong electrolytes. Today ideal predictive
thermodynamic tools are available, which can be used in
combination with factual data banks for the develop-
ment of chemical processes.
In the lecture the status of the factual data bank and
the different predictive models will be shown. Further-
more important applications of industrial interest of the
predictive thermodynamic models and the Dortmund
Data Bank will be presented.
Published: 19 April 2011
doi:10.1186/1758-2946-3-S1-O15
Cite this article as: Gmehling: Thermodynamic models and factual data
banks-ideal tools for the development of chemical processes. Journal of
Cheminformatics 2011 3(Suppl 1):O15.
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Gmehling Journal of Cheminformatics 2011, 3(Suppl 1):O15
http://www.jcheminf.com/content/3/S1/O15
© 2011 Gmehling; licensee BioMed Central Ltd. This is an open access article distributed under the terms of the Creative Commons
Attribution License (http://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in
any medium, provided the original work is properly cited.


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Thermodynamic models and factual data banks - ideal tools for the development of chemical processes

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