pyjac.functional_tester.partially_stirred_reactor module

Module for partially stirred reactor simulations.

class pyjac.functional_tester.partially_stirred_reactor.Stream(gas, flow)

Bases: object

Class for inlet flow stream into reactor.

Initializes stream object.

Parameters:

• gas (cantera.Solution) – Constant thermochemical state of this stream.
• flow (float) – Flow rate of this stream.

Returns:

Return type:

None

class pyjac.functional_tester.partially_stirred_reactor.Particle(gas)

Bases: object

Class for particle in reactor.

Initialize particle object with thermochemical state.

Parameters:gas (cantera.Solution) – Initial thermochemical state of particle Returns: Return type:None

particle_mass = 0.1

react(dt)

Perform reaction timestep by advancing network.

Parameters:dt (float) – Reaction timestep [seconds] Returns: Return type:None

pyjac.functional_tester.partially_stirred_reactor.equivalence_ratio(gas, eq_ratio, fuel, oxidizer, complete_products)

Calculate the mixture mole fractions from the equivalence ratio.

Given the equivalence ratio, fuel mixture, oxidizer mixture, the products of complete combustion, and any additional species for the mixture, return a string containing the mole fractions of the species, suitable for setting the state of the input ThermoPhase.

Parameters:

• gas (cantera.ThermoPhase) – Cantera ThermoPhase object containing the desired species.
• eq_ratio (float) – Equivalence ratio
• fuel (dict) – Dictionary of molecules in the fuel mixture and the fraction of each molecule in the fuel mixture.
• oxidizer (dict) – Dictionary of molecules in the oxidizer mixture and the fraction of each molecule in the oxidizer mixture.
• complete_products (list of str) – List of species in the products of complete combustion.

Returns:

reactants – String with reactants and mole fractions (e.g., 'H2:2.0,O2:1.0').

Return type:

str

pyjac.functional_tester.partially_stirred_reactor.pairwise(iterable)

Takes list of objects and converts into list of pairs.

s -> (s0,s1), (s2,s3), (s4, s5), …

Parameters:iterable (list) – List of objects. Returns:zipped – Zip with pairs of objects from iterable. Return type:zip

pyjac.functional_tester.partially_stirred_reactor.mix_substep(particles, dt, tau_mix)

Pairwise mixing step.

Parameters:

• particles (list of Particle) – List of Particle objects.
• dt (float) – Time step [s] to increment particles.
• tau_mix (float) – Mixing timescale [s].

Returns:

Return type:

None

pyjac.functional_tester.partially_stirred_reactor.reaction_worker(part_tup)

Worker for performing reaction substep given initial state.

Parameters:part_tup (tuple) – Tuple with mechanism file, temperature, pressure, mass fractions, and time step. Returns:p – Thermochemical composition of particle following reaction. Return type:numpy.array

pyjac.functional_tester.partially_stirred_reactor.reaction_substep(particles, dt, mech)

Advance each of the particles in time through reactions.

Parameters:

• particles (list of Particle) – List of Particle objects to be reacted.
• dt (float) – Time step [s] to increment particles.
• mech (str) – Mechanism filename.

Returns:

Return type:

None

pyjac.functional_tester.partially_stirred_reactor.select_pairs(particles, num_pairs, num_skip=0)

Randomly select pair(s) of particles and move to end of list.

Parameters:

• particles (list of Particle) – List of Particle objects.
• num_pairs (int) – Number of pairs to be selected and moved.
• num_skip (Optional[int]) – Number of pairs at end of list to be skipped. Optional, default 0.

Returns:

Return type:

None

pyjac.functional_tester.partially_stirred_reactor.inflow(streams)

Determine index of stream for next inflowing particle.

Parameters:streams (list of Stream) – List of Stream objects for inlet streams. Returns:i_inflow – Index of stream for next inflowing particle. Return type:int

pyjac.functional_tester.partially_stirred_reactor.save_data(idx, time, particles, data)

Save temperature and species mass fraction from all particles to array.

Parameters:

• idx (int) – Index of timestep.
• time (float) – Current time [s].
• particles (list of Particle) – List of Particle objects.
• data (numpy.ndarray) – ndarray of particle data for all timesteps.

Returns:

Return type:

None

pyjac.functional_tester.partially_stirred_reactor.run_simulation(mech, case, init_temp, pres, eq_ratio, fuel, oxidizer, complete_products=['CO2', 'H2O', 'N2'], num_part=100, tau_res=0.01, tau_mix=0.001, tau_pair=0.001, num_res=10)

Perform partially stirred reactor (PaSR) simulation.

Parameters:

• mech (str) – Mechanism filename (in Cantera format).
• case ({'Premixed','Non-premixed'}) – Case of PaSR simulation; {‘Premixed’, ‘Non-premixed’}.
• init_temp (float) – Initial temperature [K].
• pres (float) – Pressure [atm].
• eq_ratio (float) – Equivalence ratio.
• fuel (dict) – Dictionary of molecules in the fuel mixture and the fraction of each molecule in the fuel mixture.
• oxidizer (dict) – Dictionary of molecules in the oxidizer mixture and the fraction of each molecule in the oxidizer mixture.
• complete_products (Optional[list]) – List of species in the products of complete combustion. Optional, default [‘CO2’, ‘H2O’, ‘N2’].
• num_part (Optional[int]) – Number of particles. Optional, default 100.
• tau_res (Optional[float]) – Residence time [s]. Optional, default 10 [ms].
• tau_mix (Optional[float]) – Mixing timescale [s]. Optional, default 1 [ms].
• tau_pair (Optional[float]) – Pairing timescale [s]. Optional, default 1 [ms].
• num_res (Optional[int]) – Numer of residence times to simulate. Optional, default 5.

Returns:

particle_data – numpy.array with full particle data.

Return type:

numpy.array

pyjac.functional_tester.partially_stirred_reactor.parse_input_file(input_file)

Parse input file for PaSR operating parameters.

Parameters:input_file (str) – Filename with YAML-format input file. Returns:pars – Dictionary with input parameters extracted from YAML file. Return type:dict