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IK-CAPE THERMO

The IK-CAPE Thermodynamics-Module allows the calculation of thermodynamic properties. In addition to calculation of the properties it is also possible to calculate the analytical derivatives of these properties.

What is the IK-CAPE Thermodynamics-Module ?

The Thermodynamics-Package is realised as an independent module . The module offers the calculation of thermodynamic properties to calling CAPE programs . The public interface functions of the module are using internal structures. These internal structures are invisible to external users. When using the module, these structures have to be initialized before starting the calculations. One can do this either by reading a file containg properties, coefficients and calculation options for the actual project or by calling a set of public interface functions for filling the structures.

The Thermodynamics-Module can handle several property systems simultaneous. This feature enables one, for example to describe the physical properties on both sides of a heat exchanger independent from the other side. Another example is the simulation of large process flowsheets. Partioning the flowsheet in several independent property systems can allow a considerable decrease in the number of equations and therefore calculation time. The different property systems are totally independent from each other. For a single component they can differ in the properties, coefficients and equations used. They can also differ in number and kind of the components and also the thermodynamic models used for property calculations.

Who developed the IK-CAPE Thermodynamics-Module ?

The IK-CAPE Thermodynamics-Module has been developed from the members of the german Industrie Konsortium CAPE (Industrial Cooperation Computer Aided Process Engineering). IK-CAPE's mission is to define open system standards on the fields of Computer Aided Process Engineering. Members of IK-CAPE are the companies BASF, Bayer, Hoechst, Degussa-Hüls and Dow. Main aim of the Thermodynamics-Module development was the creation of an efficient and full featured program package for thermodynamic calculations.

Builtin Functions & Features

Temperature dependent properties
 
  • Polynom
  • Polynom as exponent
  • Antoine equation
  • extended Antoine equation
  • Watson equation
  • Wagner equation
  • Sutherland equation
  • Kirchhoff equation
  • HOECHST: equation for specific heat capacity of a liquid
  • HOECHST: equation for dynamic viscosity
  • Rackett equation, DIPPR style
  • Aly-Lee equation
  • extended Kirchhoff equation, DIPPR style
  • DIPPR equation for heat of vaporization and surface tension
  • DIPPR equation for heat conductivity and viscosity of a gas
Averages in mixtures
 
  • averages on molar basis
  • averages on weight basis
  • averages on logarithmic molar basis
  • averages on logaritmic weight basis
  • average of density via volume
  • special method for averages of gas heat conductivities
  • special method for averages of gas viscosities
  • average from Wilke for gas viscosities
  • average form Wassiljewa, Mason, Saxena for gas heat conductivities
  • special method for averages on surface tensions, DIPPR style
  • special method for averages on liquid heat conductivities, DIPPR style
Activity coefficients
 
  • ideal
  • NRTL
  • UNIQUAC
  • Wilson
  • Flory-Huggins
  • UNIFAC
Fugacity coefficients
 
  • ideal
  • Peng-Robinson
  • Redlich-Kwong-Soave
  • virial equation
  • assoziation in gas phase
Chemical reactions
 
  • given reaction coordinate
  • given conversion related to starting composition
  • given conversion related to end composition
  • equilibrium reaction in liquid phase as function of mole fractions
  • equilibrium reaction in vapor phase as function of mole fractions
  • equilibrium reaction in liquid phase as function of concentration
  • equilibrium reaction in vapor phase as function of concentration
  • equilibrium reaction in liquid phase as function of activity coefficients
  • equilibrium reaction in vapor phase as function of partial pressures
  • equilibrium reaction in liquid phase as function of fugacity
  • equilibrium reaction in vapor phase as function of fugacity
  • kinetically controlled reaction in liquid phase as function of mole fraction
  • kinetically controlled reaction in vapor phase as function of mole fraction
  • kinetically controlled reaction in liquid phase as function of fraction
  • kinetically controlled reaction in vapor phase as function of fraction
  • kinetically controlled reaction in liquid phase as function of mass
  • kinetically controlled reaction in vapor phase as function of mass

Not Included Features

The IK-CAPE Thermodynamics-Module does not contain:

  • a standalone running user interface or GUI
  • routines for flash calculations
  • pure component data, binary parameters, coefficients for equations or UNIFAC parameters

Availability

One can order the IK-CAPE Thermodynamics-Module in two different versions:

  • FORTRAN-Source Code, for usage on the computer you like
  • MS/Windows-DLL

Licences

  • for companies: 4000 EUR
  • for universities and research institutes: 260 EUR

Additional Informationen

The following PDF documents will give a more detailed overview on the features and possibilities of the IK-CAPE Thermodynamics Module

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