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