(376ay) Elucidating Biofuel Sooting Mechanisms: A Combined Reaxff and DFT Study
AIChE Annual Meeting
2019
2019 AIChE Annual Meeting
Computational Molecular Science and Engineering Forum
Poster Session: Computational Molecular Science and Engineering Forum (CoMSEF)
Tuesday, November 12, 2019 - 3:30pm to 5:00pm
In this study, reactive molecular dynamics (RMD) is employed as an automated approach for proposing reaction
networks. Although the atomic forces for RMD would ideally be computed with high level
ab initio methods or even density functional theory (DFT), the nano- to millisecond time scales
that are required to observe combustion chemistry at moderate temperatures and pressures are
much too long for DFT-RMD to be feasible. By contrast, the reactive force field (ReaxFF)
renders classical RMD computationally tractable. ReaxFF simulations are performed for various biofuels to investigate
networks. Although the atomic forces for RMD would ideally be computed with high level
ab initio methods or even density functional theory (DFT), the nano- to millisecond time scales
that are required to observe combustion chemistry at moderate temperatures and pressures are
much too long for DFT-RMD to be feasible. By contrast, the reactive force field (ReaxFF)
renders classical RMD computationally tractable. ReaxFF simulations are performed for various biofuels to investigate
the soot formation mechanism. Subsequent to the RMD simulations, traditional DFT transition state calculations are used to validate the ReaxFF-predicted reaction pathways.