Reactive column (kinetic) simulation

feed -> distillate + bottoms (per-stage Arrhenius reaction rate)

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Governing equations

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

\xi_j = k(T_j)\,\prod_{i\in reactants} C_{i,j}^{\,o_i}\,\varepsilon_j\quad(\text{per-stage extent from the local rate, not a specified conversion})

C_{i,j} = x_{i,j}\,c_L,\qquad k = A\,e^{-E_a/(R T_j)}

\xi_j^{net} = \xi_j - k_r(T_j)\prod_{i\in products} C_{i,j}^{\,o_i}\,\varepsilon_j\quad(\text{optional reverse term})

\text{outer fixed point: solve MESH} \to x_{i,j} \to \xi_j \to \text{re-solve}\quad(\text{damped, } \xi_j \text{ capped below the available reactant})

$\xi_j$: reaction extent on stage j [mol/s] — an *outcome* here, not a spec
$k, k_r$: forward / reverse Arrhenius rate constants at the stage temperature
$A$: pre-exponential factor
$E_a$: activation energy [J/mol]
$T_j$: temperature of stage j [K]
$R$: gas constant
$C_{i,j}$: liquid molar concentration of i on stage j [mol/m³]
$x_{i,j}$: liquid mole fraction of i on stage j
$c_L$: liquid molar density [mol/m³]
$\varepsilon_j$: liquid holdup on the reactive stage [m³] — more holdup, more reaction
$o_i$: reaction order in component i

Parameters

reactive column with per-stage Arrhenius KINETICS (not a specified conversion): stoichiometry {comp: nu}, key_component, arrhenius_a [A], activation_energy [J/mol], optional reaction_orders, liquid_holdup [m3/stage], liquid_molar_density [mol/m3], reverse arrhenius_a_reverse/activation_energy_reverse. Extent on each tray = rate x holdup, solved self-consistently with the separation. Outlets: distillate, bottoms

Reactive column (kinetic) simulation

Governing equations

Parameters

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