idealIsothermReactorSim

Particle based kinetics simulation of the reaction of an ensemble of reactive particles with reaction partners in a background gas in an ideally mixed isotherm reactor.

The chemical kinetics is simulated with RS. The reaction system, chemical species parameters and reactions, is defined in an RS configuration file specified in reaction_configuration.

Simulation configuration description

sim_time_stepsinteger

Number of simulation time steps

dt_sfloat

Time step length in seconds

n_particlesVector of integers

Number of particles of the discrete chemical substances defined in the reaction configuration. The order in this vector is the same as the order of discrete substances defined in the reaction configuration.

Example: If the [SUBSTANCES] block in the reaction configuration is

[SUBSTANCES]
Cl_1 discrete 19 1 3.57e-4  4.00000000e-10
Cl_2 discrete 37 1 2.76e-4  5.17391304e-10
Cl_3 discrete 55 1 2.35e-4  6.07659574e-10

the n_ions vector [100, 50, 10] will initalize the simulation with 100 particles of Cl_1, 50 of Cl_2 and 10 of Cl_3.

background_temperature_Kfloat

Isotropic background temperature in K.

reaction_configurationfile path

Path to a RS configuration file, defining the chemical reaction system for the simulation. The file path is relative to the simulation run config file.

concentrations_write_intervalinteger

Interval, in time steps, between the writes of the species concentration to the concentrations result file.