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Thermodynamic
models in MTDATA
The
temperature and pressure dependence of the Gibbs energy and
interactions between the constituents of solution phases are described
by mathematical models. Those used in MTDATA are well established in
the scientific literature and are supported to varying degrees by a
body of data. They are incorporated in a modular way into the software
and data structures. The models are closely linked to the phase type.
They include:
 A
system for
describing the temperature dependence of the Gibbs energy either
directly or via equations for the heat capacity. The format has the
flexibility to deal with all the equations normally used for
representing the temperature dependence of the Gibbs energy for pure
substances, other unary data and data for mixing.
 The
Murnaghan model for the thermodynamic data as a function of pressure.
 The
Inden model for magnetic contributions.
 The
compound energy model allowing solution on the individual sublattices
of crystalline compounds.
 The
associated
solution model for liquids in which there is strong bonding between the
components, the bonding having a significant covalent character.
 The
twosublattice ionic liquid model used for molten salts and other
mainly ionic systems.
 The
extended
RedlichKister model for predicting the multicomponent thermodynamic
data of nonideal solutions including those on individual sublattices.
 An
extended KapoorFrohberg model for slags.
 The
Quasichemical model
 The
ideal, DebyeHückel and Pitzer models for aqueous solutions
 The
chemical ordering model
 The
FloryHuggins model for polymer blends
 An
organic model suitable for molecules for which full experimental data
are unavailable
Some
of
these models
are exclusive to particular databases but others, for example the
RedlichKister model for interactions in nonideal solutions, are used
in a number of databases and are included, for example, in the compound
energy and associated solution models. Others are more specific and
have been included to ensure that MTDATA subscribers are able to use
data that meets their needs.
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Updated 7 May 2010
