Polymerization reactor simulation

monomer -> polymer (Mn/Mw/PDI)

Governing equations

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

$[R^\bullet]$

radical concentration [mol/m³]

$f$

initiator efficiency [0..1]

$k_d$

initiator decomposition rate constant

$[I]$

initiator concentration [mol/m³]

$[M]$

monomer concentration [mol/m³]

$k_p$

propagation rate constant

$k_t$

termination rate constant

$R_p$

polymerization rate [mol/m³/s]

$\nu$

kinetic chain length — how many monomers one radical adds before terminating

$\overline{DP}_n$

number-average degree of polymerization

$M_0$

monomer molar mass [kg/mol]

$M_n, M_w$

number- and weight-average molecular weight [kg/mol]

$\text{PDI}$

polydispersity M_w/M_n — ≈2 for this termination mechanism

Parameters

monomer [feed component]; free-radical CSTR: volume [m^3], initiator_conc [mol/m^3], temperature [K], monomer_mw [kg/mol], optional kp0/kp_ea, kt0/kt_ea, kd0/kd_ea Arrhenius constants, initiator_efficiency f — reports conversion, Mn, Mw, PDI

Example flowsheets that use it