Achtung:

Sie haben Javascript deaktiviert!
Sie haben versucht eine Funktion zu nutzen, die nur mit Javascript möglich ist. Um sämtliche Funktionalitäten unserer Internetseite zu nutzen, aktivieren Sie bitte Javascript in Ihrem Browser.

Show image information
Show image information
Show image information
Show image information
ThEt
Thermodynamics and Energy Technology

Equation of State (EOS) on the basis of hybrid datasets. A combined approach for the development of reference equations and exact molecular models

A new approach to the development of empirical equations for pure component systems on the basis of hybrid datasets is elaborated, based on both experimental and simulation data. The optimization of such empirical equations of state requires a large set of reliable thermodynamic data. Albeit such data were acquired in the past with tremendous effort, their availability even for commonly used fluids, such as methanol or formic acid, is very limited. Recent advances in molecular modelling and simulation have demonstrated that the predictive power is satisfactory for thermodynamic data. Molecular models (geometry, electrostatics) are generated on the basis of quantum chemical ab-initio calculations and an additional small set of experimental data. Data generated by simulation cannot be more accurate than the experimental data used to parameterize the molecular interaction potentials (LJ type), nonetheless, it is possible to generate large sets of reliable data. In order to reach the relatively small uncertainties of contemporary experimental data using molecular simulations highly accurate interaction potentials have to be formulated. The leading idea of this project is to develop a new generation of empirical reference equations, based partly on data generated by simulation and to exploit methods used to formulate empirical reference equations in order to refine molecular interaction potentials.

Contact: Prof. Dr.-Ing. habil. Jadran Vrabec Thermodynamics and
Energy Technology, University of Paderborn
Project partner: Prof. Dr.-Ing. habil. Roland Span Thermodynamics and
Energy Technology, Ruhr-Universität Bochum
Duration: 4 years
Research Projects

SkaSim
Scalable HPC-Software

itsowl-Heatpipe
Innovation project

FORTISSIMO
EU-Project

Extreme Tropfen
DFG-Project

DiffKoeff
DFG-Project

DBU-PCM
Deutsche Bundesstiftung Umwelt

Refrigeration
several projects

Hybrid Data Sets-2
DFG-Project

ORC
ZIM Zentrales Innovationsprogramm Mittelstand

The University for the Information Society