Simulations of tensile bond rupture in single alkane molecules using reactive interatomic potentials

- We perform bond rupture simulations in n-alkanes using MEAM, ReaxFF, and REBO.
- We compare predicted bond rupture energetics/geometries to first-principles data.
- ReaxFF provides better energetics predictions for n-nonane and n-decane.
- MEAM and ReaxFF give comparable predictions of ultimate molecular geometries.
- MEAM gives correct DFT-predicted fragments.