Kinetic reactor simulation

1 inlet -> 1 outlet (CSTR/PFR)

Governing equations

The exact equations the solver works for a kinetic reactor — the same math shown in the app's "Theory" panel, not a black box.

$r$

reaction rate [mol/m³/s]

$k_0$

pre-exponential factor

$E_a$

activation energy [J/mol] — the temperature sensitivity of the reaction

$R$

gas constant

$T$

temperature [K]

$C_j$

concentration of species j [mol/m³]

$n_j$

reaction order in j

$\xi$

reaction extent [mol/s]

$V$

reactor volume [m³]

$\dot n_i$

component molar flow [mol/s]

$\nu_i$

stoichiometric coefficient (negative for reactants)

$k_f, k_r$

forward / reverse Arrhenius rate constants (reversible reaction)

$K_i$

LHHW adsorption constant of species i

$m$

adsorption-term exponent

$\Delta H_r$

heat of reaction r [J/mol] (− exothermic)

$UA$

overall heat-transfer coefficient × area to the coolant [W/K]

$T_c$

coolant temperature [K]

$c_{p,i}$

molar heat capacity [J/mol/K]

Parameters

mode 'cstr'|'pfr', volume [m^3], k0 [Arrhenius pre-exp], Ea [J/mol], stoichiometry, key_component, optional orders {component: order}, temperature [K], heat_of_reaction [J/mol]; reversible: k0_rev/Ea_rev (+ orders_rev); LHHW: adsorption {component: K_i} + lhhw_exponent; energy balance: adiabatic=true OR ua [W/K] + coolant_temperature [K]

Example flowsheets that use it