A reactive empirical bond order (REBO) potential for hydrocarbon–oxygen interactions

Abstract

The expansion of the second-generation reactive empirical bond order (REBO) potential for hydrocarbons, as parametrized by Brenner and co-workers, to include oxygen is presented. This involves the explicit inclusion of C-O, H-O, and O-O interactions to the existing C-C, C-H, and H-H interactions in the REBO potential. The details of the expansion, including all parameters, are given. The new, expanded potential is then applied to the study of the structure and chemical stability of several molecules and polymer chains, and to modelling chemical reactions among a series of molecules, within classical molecular dynamics simulations.

The critical power to maintain thermally stable molecular junctions

“…All MD simulations are performed using the large-scale atomic/ molecular massively parallel simulator package 46 . The interatomic interactions for diamond and benzene are calculated using the adaptive intermolecular reactive empirical bond order (AIREBO) potential functions with the torsion term and van der Waals interaction included 47 . MD simulations based on AIREBO potential functions and parameters are validated to predict reasonably structural, mechanical and thermal properties of hydrocarbon system 48 .…”

Reparameterization of the REBO-CHO potential for graphene oxide molecular dynamics simulations

“…where b σ−π ij and b σ−π ji depend on local coordination and bond angles for atom i and j, while b π ij depends on dihedral angles for double bonds and whether a bond between atoms i and j has radical character and is part of a conjugated system 2,3 . In this work, we will describe how the REBO-CHO was corrected to perform simulations on GOs with the advantage of not modifying its original parameterization.…”

“…In the REBO-CHO paper by Niet al 3 , the parameters and functional forms for C-C, C-H, and H-H interactions were left the same as in the original REBO paper by Brenner 2 . In addition, all of the functional forms used for the extended potential for C-O, O-H, and O-O interactions were also the same as in the original REBO paper by Brenner 2 .…”

“…(2) and (3) were obtained from a set of few molecules containing the C-O, O-H and O-O bonds. Again, the details of the REBO-CHO full parameterization can be found in REBO-CHO paper by Ni et al 3 . For us, it is important to reproduce the functional form of b σ−π ij term:…”

“…Recent theoretical studies of GO were performed using both Density Functional Theory (DFT) 33,[35][36][37] and ReaxFF 38,39 , but there is no application of the REBO or AIREBO potential to GO. Ni et al 3 have recently extended the second generation of REBO potential 2 to simulate hydrocarbon-oxide molecules. Based on DFT calculations, new parameters were obtained to simulate C-O, O-O, O-H bonds within the REBO formalism, giving rise to a "REBO-CHO" potential.…”