Reactive Molecular Dynamics Simulations for Chemical Systems

Reactive molecular dynamics simulations offer an atomistic framework for modelling chemical reactions by allowing bonds to form and break dynamically within a classical molecular dynamics environment. These methods rely on specialised force fields that combine bond‐order formalisms with charge‐equilibration schemes to capture the evolving electronic structure of reacting systems without the full expense of quantum mechanics. Over the past decade, advances in parametrisation strategies—including multiobjective optimisation and machine‐learning enhancements—have greatly improved accuracy and transferability across diverse chemical environments. Applications range from combustion and corrosion to catalytic surface processes and nanoscale synthesis, providing insight into reaction pathways, energy transfer mechanisms and the formation of complex materials. The advent of highly scalable simulation engines has extended reactive molecular dynamics to millions of atoms, thereby supporting materials design, sustainable process development and the elucidation of macroscale phenomena from first principles.

Research from Nature Portfolio

High-temperature oxidation of silicon carbide nanoparticles has been elucidated through multimillion-atom reactive molecular dynamics, revealing an unexpected pathway for graphene-like nanocarbon formation. Simulations demonstrated that a molten silica shell surrounding the nanoparticle acts as an autocatalytic reactor, selectively transporting oxygen and stabilising nascent carbon networks. As oxidation proceeds, a percolation transition produces porous nanocarbon with sp² units and topological defects, suggesting scalable routes to low-density, high-surface-area materials. The work underscores the potential of reactive MD to predict emergent morphologies and guide the synthesis of advanced nanocomposites for energy, biomedical and mechanical-metamaterial applications.

Reactive Molecular Dynamics Simulations for Chemical Systems publication trend

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

Technical terms

Reactive force field: An interatomic potential that implicitly describes bond formation and cleavage via bond‐order and distance‐dependent terms.

Bond order formalism: A method for computing bond strength based on atomic coordination and distances, enabling dynamic connectivity.

Charge equilibration: A scheme that distributes atomic charges to minimise electrostatic energy as chemical environments evolve.

Potential energy surface: A multidimensional surface representing the energy of a system as a function of atomic positions, guiding reaction pathways.

Time-to-solution optimisation: Algorithmic and software strategies aimed at reducing wall-clock time for large-scale simulations through parallelisation and efficient data handling.

References

1. The ReaxFF reactive force-field: development, applications and future directions. npj Computational Materials (2016).
2. Multiobjective genetic training and uncertainty quantification of reactive force fields. npj Computational Materials (2018).
3. INDEEDopt: a deep learning-based ReaxFF parameterization framework. npj Computational Materials (2021).
4. Molecular Dynamics and Machine Learning in Catalysts. Catalysts (2021).
5. Nanocarbon synthesis by high-temperature oxidation of nanoparticles. Scientific Reports (2016).
6. Development of the reactive force field and silicon dry/wet oxidation process modeling. npj Computational Materials (2023).
7. Atomistic insight into the effects of electrostatic fields on hydrocarbon reaction kinetics. The Journal of Chemical Physics (2023).
8. RXMD: A scalable reactive molecular dynamics simulator for optimized time-to-solution. SoftwareX (2020).