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A Powerful Tool to Correlate Phase Equilibria

   by Oliver Pfohl, Stanimir Petkov, and Gerd Brunner

   Status: updated in 2000

New Features

The program PE ( = Phase Equilibria ) has been developed in Professor Brunner’s research group at the Technical University of Hamburg-Harburg, starting in 1985. PE was built in order to obtain an efficient tool to correlate phase equilibria - especially those at high pressure that are related to gas-extraction processes. Since 1991 Oliver Pfohl works on the thermodynamic routines. Since 1997 Stanimir Petkov develops the Windows interface using Digital (Compaq) Visual Fortran.

The year 2000 version of PE runs on IBM compatible PC with Windows NT 4.0, Windows 95/98, Windows 2000 and Windows XP. It uses all features supplied by Windows: mouse control, menu bars, dialog boxes as well as text and graphical output to commercial programs like Word, PowerPoint, and CorelDraw.

PE offers more than 40 different equations of state (EOS) with up to 7 different mixing rules for correlating and predicting phase equilibria. Since December 1999 different users can supply source code with the own EOS to be implemented in PE.

Pure-Component Properties

PE offers subroutines to determine EOS pure-component parameters based on pure-component vapor pressures and densities at saturation conditions. Graphical output routines allow a visual comparison of experimental and calculated data of the vapor pressure curve and PvT data.

A useful feature when correlating phase equilibria related to gas-extraction processes is the possibility to enforce pure-component EOS parameters that reproduce the critical temperature and pressure of the supercritical solvent during the pure-component EOS parameter optimization.

Mixture Data

PE offers subroutines to determine optimum binary interaction parameters for all EOS in order to reproduce the phase behavior of binary and ternary systems with a given set of EOS and mixing rule, best. Further, PE offers the possibility to calculate phase equilibria and densities with given interaction parameters at any conditions. Graphical output routines provide plots of the miscibility gaps in binary and ternary systems in a quality suitable for publications.

Presentation of PE 2000

• 2000: FOMMS 2000: Foundations of Molecular Modeling and Simulation; Keystone Resort, CO, July 23-28, 2000
• 2000: FOMMS 2000: Foundations of Molecular Modeling and Simulation; Keystone Resort, CO, July 23-28, 2000
• 2000: ACHEMA 2000, Frankfurt am Main, May 22-27, 2000
• 2000:18th European Seminar on Applied Thermodynamics; Kutna Hora, Czech Republic, 8-11 May 2000
• 1999: 17th European Seminar on Applied Thermodynamics; Vilamoura, Portugal, 13-16 May 1999
• 1998: 8th PPEPPD, Noordwijkerhout, The Netherlands, 26 April – 1 May 1998