acceleration of pyrolysis in ReaxFF with CVHD

Realistic Temperature Fuel Pyrolysis MD

Using the new acceleration technique, collective variable-driven hyperdynamics,  it is now possible to simulate combustion and pyrolysis reactions at low, realistic temperatures. The acceleration is so powerful that reactive events happening on ms to s timescales can be captured in MD trajectories.


Tutorial: CVHD simulation of Fuel Pyrolysis
following composition of octane burning mixture

Tutorial: Isooctane combustion w. DFTB

with the AMS driver it is easy to set up MD calculations using different engines. An AMS tutorial demonstrates how to employ quantum tight-binding calculations to study isooctane combustion with high accuracy.

Tutorial: DFTB combustion

Key features and benefits

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