Reaction Calorimetry & Thermal-Safety Model

Simulate the heat balance of a homogeneous batch or semi-batch reaction from its kinetics, reaction enthalpies and heat capacity, in an adiabatic vessel or under a cooling jacket. The model follows temperature, conversion, and heat generation against heat removal, then screens thermal risk with a cooling-failure scan: the maximum temperature of the synthesis reaction (MTSR), the adiabatic temperature rise and the adiabatic time to maximum rate, with local sensitivities and Monte Carlo uncertainty bands. Intended for process-development screening, not as a safety certification.
0 reactions · Batch · Jacketed ready
Estimated minimum cost: $—

Examples

Kinetics

One irreversible mass-action step per row (up to 20), with equation such as A + B => C and either k, t_ref_k and ea_j_mol (rate constant at a reference temperature) or a and ea_j_mol. Concentrations are mol/L and time is seconds. Parameter tables from the Kinetic Parameter Fitter paste in unchanged; their k_stderr and ea_stderr_j_mol columns set the uncertainty bands. Add orders (A:1;B:0.5) for non-stoichiometric orders.

or drop a file here

Reaction enthalpies

One row per reaction, matched on reaction_id (or equation): dh_rxn_kj_mol or dh_rxn_j_mol per mole of reaction as written, negative for exothermic steps. An optional dh_rxn_stderr_kj_mol column widens the uncertainty bands.

or drop a file here

Heat capacity (optional)

Temperature-dependent specific heat of the reaction mass: t_k and cp_j_kg_k (up to 500 rows), interpolated linearly and held at the end values outside the table. Leave empty to use the constant heat capacity under Vessel and charge.

or drop a file here

Vessel and charge

A single well-mixed liquid phase. Mass is density × volume; the feed shares the density and heat capacity of the reaction mass.

Jacket

Uncertainty

Monte Carlo draws rate constants, activation energies and enthalpies from their standard errors, plus optional relative scatter on UA and heat capacity. Local sensitivities are always reported.