Avoiding Defect Nucleation during Equilibration in Molecular Dynamics Simulations with ReaxFF
Technical note Oct-Dec 2014
ARMY RESEARCH LAB ABERDEEN PROVING GROUND MD WEAPONS AND MATERIALS RESEARCH DIRECTORATE
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Classical molecular dynamics simulations typically require an initial equilibration phase to obtain a suitable starting configuration at the desired temperature and pressure. We have observed in various simulations of molecular crystals that, in some instances, defects spontaneously form when the reactive force field ReaxFF-lg is used. The source of defect formation is attributed to improper equilibration of the system. This technical note describes an alternate equilibration method that results in a defect-free crystal after equilibration.
- Physical Chemistry
- Atomic and Molecular Physics and Spectroscopy