Classical package

REAXFF ANALYSIS Plugin

Features & Capabilities

Analyze the results of LAMMPS ATOMISTIC/REAXFF simulations of reactions like combustion, oxidation and polymerization in order to study the effect of various parameters e.g., temperature, pressure, composition and get information about how a reaction takes place at a larger scale.

Summary

Reactive Force Field (ReaxFF) is a bond-order dependent force field which allows the creation and dissociation of bonds during a molecular dynamics simulation. Integrated within the LAMMPS simulation engine, ReaxFF supports modeling of reactive systems consisting of only few atoms up to millions of atoms. The LAMMPS plugin gives direct access to the ReaxFF parameterizations. ReaxFF simulations generate raw connectivity data in terms of bonds and bond-orders per time-step, but with no direct reference to molecular species.

The REAXFF ANALYSIS reconstructs the system in order to trace the molecular species which are generated or destroyed during the simulation. The user inspects the results in a tabular form and selects species of interest in order to visualize their 3D structure together with graphs showing how their population evolves during the simulation.

At the same time, the user can access reaction pathways involving the selected species, giving insight into intermediate steps and an estimate of the time needed to complete the reaction. The following reactions are fully supported:

  • shock effect study
  • hydrocarbons oxidation
  • hydrocarbons thermal decomposition

References

  1. T. van Duin, S. Dasgupta, F. Lorant, W. A. Goddard III, 2001. J. Phys. Chem. A, 105, pp. 9396-9409.
  2. R. Mattsson et al., 2010. Phys. Rev. B, 81, 054103.
  3. Budzien, A. P. Thompson, S. V. Zybin, 2009. J. Phys. Chem., 113, p. 13142.
  4. Zhang et al., 2009. J. Phys. Chem. A, 113, pp.10619-10640.
  5. Chenoweth, A. C. T. van Duin, W. A. Goddard, 2008. J. Phys. Chem. A, 112, pp. 1040-1053.
  6. R. Weismiller, A. C. T. van Duin, J. Lee, R. A. Yetter, 2010. J. Phys. Chem. A, 114 (17), pp. 5485-5492.
  7. A. Keith, D. Fantauzzi, T. Jacob, A. C. T. van Duin, 2010. Phys Rev B, 81, p. 235404.
  8. Aryanpour, A. C. T. van Duin, J. D. Kubicki, 2010. Phys. Chem. A, 114 (21), pp. 6298-6307.
  9. Chenoweth et al., 2008. J. Phys. Chem. C, 112 (37), pp. 14645-14654.
  10. Raymanda et al., 2008. Surface Science, 602, p. 1020.

Summary 

Use classical molecular dynamics (MD) simulation to study large scale re¬active systems and extend the observation time accessed from QM modeling
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