PHEQ

 

PHASE EQUILIBRIA DATABASE AND CALCULATION PROGRAMS

 

 

 

 

Dept. Applied Physical Chemistry

Faculty of Applied Chemistry and Materials Science

University “Politehnica” of Bucharest

 

 

Thermodynamics Research Laboratory

Professor Dan Geană

 

 

 Programmed by Liviu Rus and Dan Geană

 

© 2002-2014  Prof. Dan Geană

 

 

 

   

Contents

 

INTRODUCTION

TERMOD 1

        Connection to TERMOD1 Database

        VLE Pure Component Properties

        Vapor Pressure - Temperature Data 

        VLE Pressure - Volume Data

        VLE Pressure - Enthalpy Data

        VLE Pressure - Sound Velocity Data

        VLE and Isothermic Pressure - Density Data

        VLE and Isothermic Pressure - Entropy Data

         Isothermic Pressure - Joule-Thomson Coefficient Data

         VLE and Isobaric Temperature - Volume Data

        Methane VLE and Isothermic Pressure - Density Data: GEOS vs. Data

        Methane VLE and Isothermic Pressure - Heat Capacity Data: GEOS vs. Data

        Methane VLE and Isochoric Pressure - Temperature Data: GEOS vs. Data

VLE 2

        Connection to VLE2 Database

        Menu View

        Menu Calculation

        Menu Database

        Selection of the component

        Example: VLE data sets for CO2 + Methanol in the database

        View of a selected VLE Data set and Pure properties

        The VLE diagram of the experimental set

         Insert or Modify VLE data set into Database

         Insert or Modify Component Pure Properties into Database

        View Calculated Phase Diagram

        View Calculated and Experimental Phase Diagram

        End Results of the Calculation Program HVID

        Visual Interface for GEOSK2 Calculation Program

VLE 3

       Connection to VLE3 Database

       Ternary VLE Data and Pure Component Properties

        Insert Ternary VLE Data

        View Ternary VLE Data

 

 

 

 

 

 

 

 

 

 

Introduction

 

Phase equilibria software has been developed in the Thermodynamics Research Laboratory of Professor Dan Geană at the Chair of Applied Physical Chemistry of University “Politehnica” of Bucharest. The first calculation programs were written in 1984, and used for pressure-volume-temperature (PVT) and phase equilibria calculations with the general cubic equation of state (GEOS, Rev. Chim. (Bucharest), 37, 1986, p.303).

 

In 1995, the calculations programs, rewritten in FORTRAN 77, and running under Windows 95, were coupled with databases. The software for binary vapor-liquid equilibria calculations, called VLE 95, was used in the department of Applied Physical Chemistry and in other research groups, by doctorands and students both as learning and research tool. Special programs coupled with corresponding data bases were used for calculations of pure-component properties by equations of state (LVV1 and LVVDT ). Other programs were developed for calculations of ternary systems and three-phase equilibria (GEOSPH3), as well as for critical lines calculation of mixtures.

 

At the end of 2001, a project (called PHEQ – Phase Equilibria Database and Calculation Programs) was started to develop software using modern features of the last Windows programs (2000, Me and XP), databases applications (MS Access, Visual Basics), and Fortran programming (Compaq Visual Fortran Compilator).

 

The PHEQ project, is a software to manage databases for pure component experimental properties, binary VLE experimental data, ternary VLE experimental data, which can be supplied by the user, and the application programs for correlation and/or prediction of phase behaviour of pure component, two-component systems and three-component systems. Graphical output is integrated in the software, in order to provide plots of phase diagrams, and tools to export calculated and experimental information to other software like Word or Excel. The database software was programmed by Liviu Rus, at the Chair of Applied Physical Chemistry. The calculation programs (LVV1DT, GEOSK2, HVID, GAMMA, UNIFAC and GEOSPH3 ) are revised Windows versions of the DOS programs written by Dan Geană and Viorel Feroiu for VLE95. The new versions were updated using INTEL VISUAL FORTRAN Compilators under WINDOWS XP, VISTA and WINDOWS 7. The last versions were updated using INTEL VISUAL FORTRAN PARALLEL STUDIO XE 2013 SP1 Compilator integrated in the VISUAL STUDIO 2012 and 2013 under WINDOWS 7 and WIMDOWS 8.1.

 

 

Back to Contents

 

 

 

 

 TERMOD 1 

DATABASE AND CALCULATION PROGRAMS

FOR THERMODYNAMIC PROPERTIES

 OF PURE COMPONENTS

 

Connection to TERMOD1 Database

 

VLE Pure Component Properties

 Vapor Pressure - Temperature Data   

 

VLE Pressure - Volume Data

VLE Pressure - Enthalpy Data

VLE Pressure - Sound Velocity Data

VLE and Isothermic Pressure - Density Data

VLE and Isothermic Pressure - Entropy Data

 Isothermic Pressure - Joule-Thomson Coefficient Data

 

VLE and Isobaric Temperature - Volume Data

 

 

 

Methane VLE and Isothermic Pressure - Density Data: GEOS vs. Data

 

 

Methane VLE and Isothermic Pressure - Heat Capacity Data: GEOS vs. Data

 

Methane VLE and Isochoric Pressure - Temperature Data: GEOS vs. Data

 

Back to Contents

 

VLE 2 

 

DATABASE AND CALCULATION PROGRAMS

FOR BINARY VAPOR-LIQUID EQUILIBRIA

 

 

 

Connection to VLE2 Database

 

 

Back to Contents

 

 

View menu

 

 

Back to Contents

 

 

Calculation menu

 

 

Back to Contents

 

 

Database menu

 

 

Back to Contents

 

 

Selection of the component

 

 

Back to Contents

 

 

Example: VLE data sets for CO2 + Methanol in the database

 

 

Back to Contents

 

 

View of a selected VLE Data set and Pure properties

 

 

Back to Contents

 

 

VLE diagram of the experimental set

 

 

Back to Contents

 

 

Insert or Modify VLE data set into Database

 

 

Back to Contents

 

 

Insert or Modify Component Pure Properties into Database

 

 

Back to Contents

 

 

View Calculated Phase Diagram

 

 

Back to Contents

 

 

View Calculated and Experimental Phase Diagram

 

 

Back to Contents

 

 

End Results of the Calculation Program HVID

 

 

Back to Contents

 

 

Visual Interface for GEOSK2 Calculation Program

 

 

Back to Contents

 

 

 

 

 

 

 

VLE 3 

 

 

DATABASE AND CALCULATION PROGRAMS

FOR TERNARY VAPOR-LIQUID EQUILIBRIA

 

 

Connection to VLE 3 Database

 

 

 

 

 

 

Ternary VLE Data and Pure Component Properties

 

 

 

 

Insert Ternary VLE Data

 

 

 

 

 

View Ternary VLE Data

 

 

 

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