57 lines
2 KiB
Matlab
57 lines
2 KiB
Matlab
function r = equilibrate(self, XY, err, maxsteps, maxiter, ...
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loglevel)
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%
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% EQUILIBRATE - Set the mixture to a state of chemical equilibrium.
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%
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% This method uses a version of the VCS algorithm to find the
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% composition that minimizes the total Gibbs free energy of the
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% mixture, subject to element conservation constraints. For a
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% description of the theory, see Smith and Missen, "Chemical
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% Reaction Equilibrium." The VCS algorithm is implemented in
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% Cantera kernel class MultiPhaseEquil.
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%
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% The VCS algorithm solves for the equilibrium composition for
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% specified temperature and pressure. If any other property pair
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% other than "TP" is specified, then an outer iteration loop is
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% used to adjust T and/or P so that the specified property
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% values are obtained.
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%
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% XY - Two-letter string specifying the two properties to hold
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% fixed. Currently, 'TP', 'HP', and 'SP' are
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% implemented. Default: 'TP'.
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%
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% err - Error tolerance. Iteration will continue until (Delta
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% mu)/RT is less than this value for each reaction. Default:
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% 1.0e-9. Note that this default is very conservative, and good
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% equilibrium solutions may be obtained with larger error
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% tolerances.
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%
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% maxsteps - Maximum number of steps to take while solving the
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% equilibrium problem for specified T and P. Default: 1000.
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%
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% maxiter - Maximum number of temperature and/or pressure
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% iterations. This is only relevant if a property pair other
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% than (T,P) is specified. Default: 200.
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%
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% loglevel -- set to a value > 0 to write diagnostic output.
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% Larger values generate more detailed information.
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%
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% >> equilibrate(mix, 'TP')
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% >> equilibrate('TP', 1.0e-6, 500)
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%
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if nargin < 6
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loglevel = 0;
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end
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if nargin < 5
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maxiter = 200;
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end
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if nargin < 4
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maxsteps = 1000;
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end
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if nargin < 3
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err = 1.0e-9;
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end
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if nargin < 2
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XY = 'TP';
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end
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r = mixturemethods(31, mix_hndl(self), XY, err, maxsteps, maxiter, loglevel);
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