pypbomb.thermochem

This module contains functions for performing thermochemical calculations using cantera and pypbomb.sd.

pypbomb.thermochem.calculate_laminar_flame_speed(initial_temperature, initial_pressure, species, mechanism, phase_specification='', unit_registry=<pint.registry.UnitRegistry object>)

This function uses cantera to calculate the laminar flame speed of a given gas mixture.

Parameters:

  • initial_temperature (pint.Quantity) – Mixture initial temperature

  • initial_pressure (pint.Quantity) – Mixture initial pressure

  • species (dict or str) – Species definition for cantera

  • mechanism (str) – String of mechanism to use (e.g. gri30.yaml)

  • phase_specification (str, optional) – Phase specification for cantera solution

  • unit_registry (pint.UnitRegistry, optional) – Unit registry for managing units to prevent conflicts with parent unit registry

Returns:

Laminar flame speed

Return type:

pint.Quantity

pypbomb.thermochem.calculate_reflected_shock_state(initial_temperature, initial_pressure, species_dict, mechanism, unit_registry=<pint.registry.UnitRegistry object>, use_multiprocessing=False)

Calculates the thermodynamic and chemical state of a reflected shock using customized sdtoolbox functions.

Parameters:

  • initial_temperature (pint.Quantity or Tuple[float, str]) – Mixture initial temperature

  • initial_pressure (pint.Quantity or Tuple[float, str]) – Mixture initial pressure

  • species_dict (dict) – Dictionary of initial reactant mixture

  • mechanism (str) – Mechanism to use for chemical calculations, e.g. gri30.yaml

  • unit_registry (pint.UnitRegistry, optional) – Pint unit registry

  • use_multiprocessing (bool, optional) – True to use multiprocessing for CJ state calculation, which is faster but requires the function to be run from __main__

Returns:

Dictionary containing keys

  • reflected and

  • cj.

Each of these keys corresponds to a dictionary containing the keys

  • speed, indicating the related wave speed, and

  • state, which is a Cantera gas object at the specified state.

Return type:

dict

pypbomb.thermochem.find_mechanisms(return_directory=False)

Figure out which mechanisms the local cantera install has access to.

Parameters:

return_directory (bool, optional) – Whether to return the location of the mechanism files as well as its contents. Defaults to False.

Returns:

Set of available mechanisms in the cantera data directory. If return_directory is set to True, a tuple is returned where the first item is the set of available mechanisms, and the second is the location of the cantera data directory.

Return type:

set or tuple

pypbomb.thermochem.get_eq_sound_speed(temperature, pressure, species, mechanism, phase_specification='', unit_registry=<pint.registry.UnitRegistry object>)

Calculates the equilibrium speed of sound in a mixture

Parameters:

  • temperature (pint.Quantity or Tuple[float, str]) – Mixture initial temperature

  • pressure (pint.Quantity or Tuple[float, str]) – Mixture initial pressure

  • species (dict or str) – Species definition for cantera

  • mechanism (str) – Desired chemical mechanism

  • phase_specification (str, optional) – Phase specification for cantera solution

  • unit_registry (pint.UnitRegistry, optional) – Unit registry for managing units to prevent conflicts with parent unit registry

Returns:

sound_speed – local speed of sound

Return type:

pint.Quantity or Tuple[float, str]