NutMEG.reaction.thermo package¶

Submodules¶

NutMEG.reaction.thermo.reaction_thermo module¶

Class for thermodynamic calculations regarding reactions. This class isn’t used much any more, but I’ll leave it in for legacy reasons.

@author P. M. Higgins

class NutMEG.reaction.thermo.reaction_thermo.reaction_thermo(host)¶

Bases: object

TPcheck(T, P)¶

get_stdG_lnK(T=None, P=None)¶

NutMEG.reaction.thermo.reagent_thermo module¶

Class for thermodynamic calculations regarding reagents

class NutMEG.reaction.thermo.reagent_thermo.reagent_thermo(host)¶

Bases: object

TPcheck(T, P)¶

Ensure passed temperature and pressure is rounded to avoid crowding the database

db_select(paramschain='G, H, S, Cp', T=None, P=None)¶

Extract paramschain from the database for the host species

get_RTP_params()¶

return the thermodynamic parameters at RTP.

get_thermo_params(T=None, P=None)¶

Use reaktoro to extract thermodynamic parameters for the host reagent.

thermo_to_db(T=None, P=None)¶

Get ther thermodynamic parameters and save them to an SQLite database for retrieval elsewhere.

Module contents¶