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ChemTraYzer2

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What is ChemTraYzer2?

ChemTraYzer2 automatically analyzes reactive molecular dynamics trajectories and turns thousands of bond-breaking and bond-forming events into chemical species, unique reactions, reaction rate constants, net species fluxes, and population trends.

Use ChemTraYzer2 with ReaxFF, AMS molecular dynamics, and other engines that store bond-order information. It helps make sense of reactive simulations in combustion, pyrolysis, polymer degradation, battery materials, corrosion, catalysis, and reactive biochemistry.

Fully automatic reaction detection for complex systems

Chemtrayzer2 gui snapshots

How ChemTraYzer2 works
  1. Run a reactive MD simulation: use ReaxFF or another AMS engine and store bond orders along the trajectory.
  2. Detect bond changes: ChemTraYzer2 scans the trajectory frame by frame and identifies bond formation and bond breaking events.
  3. Build reactions: short-lived species can be filtered with the TStable setting, and repeated events are grouped into unique reactions.
  4. Calculate kinetics: ChemTraYzer2 reports reaction counts, rate constants, confidence bounds, species fluxes, and population changes.

Applications

Polymers icon
Polymers
Batteries icon
Batteries
Oil gas icon
Oil & Gas
Pharma icon new
Biotechnology
Nanoscience icon
Nanoscience

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