Development of the ReaxFF reactive force fields and applications to combustion, catalysis and material failure
12 Sep 2011 | Online Presentations | Contributor(s): Adri van Duin
This lecture will describe how the traditional, non-reactive FF-concept can be extended for application including reactive events by introducing bond order/bond distance concepts. Furthermore, it will address how these reactive force fields can be trained against QM-data, thus greatly enhancing …
30 Aug 2013 | Tools | Contributor(s): AbderRahman N Sobh, Jasper Taylor Maniates-Selvin, Kaustubh Bhalerao, Adri van Duin, Chen-Yu Li
Using molecular dynamic simulation - explore the interactions between a molecular structure and substrate when they are linked together.
20 Jun 2011 | Tools | Contributor(s): Michael Russo, Adri van Duin
ReaxFF code for simulating atomic systems