The length of names of constituents, system components, and phases may be 24 characters. Names of sublattice constituents are entered as input and their fractions are included in the output table.
Amounts and/or activities are entered as stream composition input in the phase equilibrium module. Incoming temperatures/pressures are entered individually for each stream.
System components can be stream constituents in the phase equilibrium module. Equilibrium chemical potential is added as a possible option when entering streams.
A linearly independent combination of constituents and previously defined system components can be entered interactively to define a new set of system components.
Extensive property target can be made either for a phase or for the total system, or either for properties of the equilibrium mixture or for the equilibrium reaction. Phase targets with specified equilibrium amounts are possible.
Extensive properties for the equilibrium mixture are included as default in the output from a phase equilibrium calculation. Heat capacity values are added to the extensive property output. By entering incoming temperatures/pressures the output can be changed to one which contains extensive properties for the equilibrium reaction. The output from a Gulliver-Scheil solidification includes the condensed phases previously being precipitated.
The quality of the starting estimate has been improved by including contributions from excess Gibbs energies in the algorithm. The method for finding the most stable assembly of phases in the Gibbs energy minimization has been improved.
A phase that might be immiscible can be included three (instead of two) times in the thermodynamic data-file.
Integral and partial volumes replace ln(activity) in the output from a thermodynamic functions calculation.
Phases can exit from any stage of the reactor model. The name of the corresponding system data-file is stored in the reactor definition- file.
Input thermodynamic data can be listed and amended either as Gibbs energy equations or as enthalpies, entropies, and heat capacity equations. Extended Gibbs energy and heat capacity equations can contain maximum 6 additional terms with user defined powers of temperature.
Magnetic contributions to the Gibbs energy for stoichiometric condensed phases as well as ternary magnetic interactions are permitted. Magnetic data can be amended.
All the data for phases described by the compound energy model (SUBL) are internally normalized to correspond to a phase for which the sublattice stoichiometries sum up to one.
The species chemical potential/bond energy formalism has been added. The model name is SUBS.
The Helgeson-Kirkham-Flowers formalism for concentrated aqueous solutions has been added. The model name is HELZ.
The C-H-O-S-N-Ar superfluid formalism for fluid phases under high P and T has been added. The model name is IDBS.
The internal minimization to calculate chemical potentials for a phase described with the modified quasichemical formalism (QUAS) is made redundant. The old modified quasichemical formalism for sulfidic slags (QSUL) is replaced by a model (QSOL) which accepts any kind of nonoxidic solutes.
The Gaye-Kapoor-Frohberg cell formalism (GAYE) is generalized to accept any kind of nonoxidic solute.
With the exception of those described by the GAYE, QUAS, and QSUL models, there is no upper limit on the maximum number of constituents of mixture phases. The old IDPZ model is thus redundant and has been deleted. Instead, Davies formalism for dilute aqueous solutions has been added. The model name is IDDZ.
The old virial equation has been replaced by one which uses Tsonopoulus empirical correlation for the second virial coefficients. The model name is IDVT.
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