40 lines
2.3 KiB
ReStructuredText
40 lines
2.3 KiB
ReStructuredText
************
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Introduction
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************
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Virtually every Cantera simulation involves one or more phases of
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matter. Depending on the calculation being performed, it may be necessary to
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evaluate thermodynamic properties, transport properties, and/or homogeneous
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reaction rates for the phase(s) present. In problems with multiple phases, the
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properties of the interfaces between phases, and the heterogeneous reaction
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rates at these interfaces, may also be required.
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Before the properties can be evaluated, each phase must be defined, meaning that
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the models to use to compute its properties and reaction rates must be
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specified, along with any parameters the models require. For example, a solid
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phase might be defined as being incompressible, with a specified density and
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composition. A gaseous phase for a combustion simulation might be defined as an
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ideal gas consisting of a mixture of many species that react with one another
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via a specified set of reactions.
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For phases containing multiple species and reactions, a large amount of data is
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required to define the phase, since the contribution of each species to the
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thermodynamic and transport properties must be specified, and rate information
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must be given for each reaction. While this could be done directly in an
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application program, a better approach is put the phase and interface
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definitions in a text file that can be read by the application, so that a given
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phase model can be re-used for other simulations.
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This guide describes how to write such files to define phases and interfaces for
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use in Cantera simulations. Section :ref:`sec-input-files` contains a summary of
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some basic rules for writing input files, a discussion of how they are
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processed, and of how errors are handled. In Section :ref:`sec-phases`, we will
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go over how to define phases and interfaces, including how to import species and
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reactions from external files. Then in :ref:`sec-species` and
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:ref:`sec-reactions`, we'll look in depth at how to specify the component parts
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of phase and interface models---the elements, species, and reactions.
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.. In Section ##REF##, we'll put it all together, and present some complete,
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realistic example problems, showing the input file containing the definitions
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of all phases and interfaces, the application code to use the input file to
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solve a problem, and the resulting output.
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