| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5379697 | Chemical Physics Letters | 2015 | 34 Pages |
Abstract
- 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.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Sasan Nouranian, Steven R. Gwaltney, Michael I. Baskes, Mark A. Tschopp, Mark F. Horstemeyer,