spectrochempy.PFR

class PFR(cti_file, init_X, inlet_X, inlet_F, volume, n_cstr=0, P=None, T=298, area=None, K=1e-05, kin_param_to_set=None)[source]

PFR reactor as a CSTR in series.

Parameters:

  • cti_file (str) – The cti file must contain a gas phase named ‘gas’ and optionally a reactive surface named ‘surface’.

  • init_X (dict, array-like) – Initial composition of the reactors.

Methods Summary

fit_to_gas_concentrations(self, exp_conc, ...)

Fit rate parameters and concentration for a given concentration profile.

Methods Documentation

fit_to_gas_concentrations(self, exp_conc, exp_idx, fit_to_exp_idx, param_to_optimize, param_to_set=None, logfile=None, **kwargs)[source]

Fit rate parameters and concentration for a given concentration profile.

Function fitting rate parameters and concentrations to a given concentration profile at the outlet of the pfr.

Parameters:

  • exp_conc (NDDataset) – experimental concentration profiles on which to fit the model. Can contain more concentration profiles than those to fit. the y Coord should be time.

  • exp_idx – indexes of experimental concentration profiles on which the model will be fitted.

  • fit_to_exp_idx – correspondence between optimized concentration profile and experimental concentration profile.

  • param_to_optimize (dict) – reactive phase parameters to optimize.

  • param_to_set (dict) – names of kinetic parameters differing from the cti file but fixed during optimization.

  • logfile (None (default) or str) – name of the logfile.

  • **kwargs – parameters for the optimization (see scipy.optimize.minimize).

Returns:

dict

Examples using spectrochempy.PFR