Reactive Molecular Dynamics Simulations of Pyrolysis Processes

Reactive molecular dynamics (RMD) simulations have emerged as a powerful computational approach to elucidate the bond‐breaking and bond‐forming events that occur during pyrolysis. By employing reactive force fields, notably ReaxFF, these simulations can capture complex reaction networks in real time at atomistic resolution. RMD enables the study of thermal degradation pathways across a variety of feedstocks, from synthetic polymers and biomass components to coal and resin precursors. Simulations reveal the sequence of radical initiation, propagation and termination steps, the evolution of volatile species and the formation of char structures. Insights into activation energies, secondary reactions and the influence of temperature on product distributions support the optimisation of industrial processes for biofuel production, waste polymer recycling and carbon material design. RMD further bridges the gap between experimental kinetics and microscopic mechanisms, offering predictive power for reactor conditions, additive effects and catalyst performance. As computational capacity continues to grow, increasingly large systems and longer timescales become accessible, underpinning the rational design of sustainable pyrolysis routes and high‐value carbonaceous materials.

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Reactive Molecular Dynamics Simulations of Pyrolysis Processes publication trend

The graph below shows the total number of articles in reactive molecular dynamics simulations of pyrolysis processes across all publications each year (not limited to Nature Index journals).

Technical terms

Reactive molecular dynamics: A simulation method that allows chemical reactions by dynamically updating bond orders during molecular dynamics.

Pyrolysis: Thermal decomposition of organic materials in the absence of oxygen, yielding gases, liquids and solid char.

ReaxFF: A bond‐order reactive force field that models the continuous formation and breaking of chemical bonds without quantum‐mechanical calculations.

Radical reaction: A chemical process initiated by unpaired electrons, leading to chain reactions during pyrolysis.

Charring: Formation of a carbon‐rich solid residue through extensive dehydrogenation and crosslinking during thermal degradation.

References

1. Simulating the complete pyrolysis and charring process of phenol–formaldehyde resins using reactive molecular dynamics. Journal of Materials Science (2022).
2. Exploration of Pyrolysis Behaviors of Waste Plastics (Polypropylene Plastic/Polyethylene Plastic/Polystyrene Plastic): Macro-Thermal Kinetics and Micro-Pyrolysis Mechanism. Processes (2023).
3. Review on Characterization of Biochar Derived from Biomass Pyrolysis via Reactive Molecular Dynamics Simulations. Journal of Composites Science (2023).