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Solutions · 3 workflows

Reaction engineering and safety

Shrink a kinetic mechanism and check it against measured targets, get rate constants from transition states or from your own kinetics data, then simulate reactors, flammability limits and thermal-runaway scenarios before scale-up.

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[Reaction engineering and safety]Fig. 07
Workflows
3
Stages
5
Tools
8
Each line is one workflow. Lines share a station where they run the same step; select a workflow below the map to jump to its details.

Workflows

Pick the one that fits.

Open any of them in the builder: signed out you get a read-only preview, signed in you can add your inputs, see the estimate for your plan, and run. The cost cap is the default; you can change it at launch, and a run pauses instead of spending past it.

  • moderate4 steps

    Reduce a mechanism, validate it, and map its stability and flammability limits

    Reduce → validate → reactor and flammability limits

    Reduce a detailed mechanism (GRI-Mech 3.0 for methane in air by default) with DRGEP against your ignition and flame conditions, then run the reduced mechanism three ways: against your measured ignition delays and flame speeds (reference CSV keyed ignition_0.., flame_0.., with sensitivities), through a perfectly stirred reactor residence-time sweep to its extinction limit, and through flammability limits with an explosion-limit p-T map. The same conditions feed reduction and validation, so the reference table's condition ids line up. Validation reports misses; it does not stop the simulations. The fuel is named in several params that must agree: fuel and oxidizer (reactor and p-T map), the fuel in every ignition and flame condition, target_species, and flammability_fuels (by its USBM table name, e.g. methane for CH4); change them together. Reduction and validation can each take tens of minutes.

    You provide
    Table (CSV)
    Runs on
    CPU
    Cost cap
    $25.00 default
    Open in the builder: Reduce a mechanism, validate it, and map its stability and flammability limits (opens in a new tab)
  • advanced2 steps

    Find a transition state and turn its barrier into rate constants

    Transition state → TST rate constants

    Find the transition state between your reactant and product 3D structures (same atoms, same order) with a GFN2-xTB chain-of-states search, TS optimization and IRC, with Hessians at both minima and the TS, then compute Eyring rate constants with Wigner tunneling and fit modified Arrhenius parameters over your temperature range. The activation enthalpy and entropy come from the Hessians at one temperature (thermo_temperature_k, 298.15 K by default) and are held fixed across the rate range, so set it near the middle of that range for high-temperature chemistry. A failed Hessian leaves the barrier without thermochemistry and stops the rate step. Barriers are semi-empirical estimates, not measured values; a search can take up to a few hours on CPU.

    You provide
    Molecules (SDF), Molecules (SDF)
    Runs on
    CPU
    Cost cap
    $10.00 default
    Open in the builder: Find a transition state and turn its barrier into rate constants (opens in a new tab)
  • moderate2 steps

    Fit kinetics to your lab data and score thermal-runaway risk

    Kinetic fit → thermal runaway risk

    Fit rate constants and activation energies to concentration-time data measured at two or more temperatures, then run a batch reactor energy balance with your reaction enthalpies and vessel: heat flow, a cooling-failure scan (MTSR, adiabatic temperature rise, time to maximum rate) and Monte Carlo uncertainty. Data at a single temperature gives no activation energy, so the model would have no runaway feedback.

    You provide
    Table (CSV), Table (CSV)
    Runs on
    CPU
    Cost cap
    $5.00 default
    Open in the builder: Fit kinetics to your lab data and score thermal-runaway risk (opens in a new tab)

Related tools

Run any step on its own.

The tools behind these workflows also run individually.

  • Mechanism Reduction

    Reduce detailed kinetic mechanisms to skeletal Cantera models with DRGEP, DRG, or PFA

  • Mechanism Target Validator

    Benchmark kinetic mechanisms against measured ignition delays and flame speeds, with per-reaction sensitivity ranking

  • Reactor Network / PSR Simulator

    Solve stirred-reactor networks to steady state and map ignition and extinction limits across residence time

  • Flammability Limits Analyzer

    Estimate gas-mixture flammability limits, limiting oxygen concentration and fuel–oxygen–inert envelopes, with optional mechanism-based explosion limits

  • Pysisyphus

    GFN-xTB transition states, growing-string and NEB reaction paths, IRCs, and activation barriers between two 3D structures

  • Transition-State-Theory Rate Calculator

    Eyring transition-state-theory rate constants across a temperature range, with fitted Arrhenius parameters

  • Kinetic Parameter Fitter

    Fit rate constants and Arrhenius parameters to concentration–time data and emit a Cantera YAML mechanism

  • Reaction Calorimetry & Thermal-Safety Model

    Simulate batch and semi-batch reaction heat balances and screen thermal-runaway risk with MTSR and TMRad