We report the results of a comparative study of pentaerythritol tetranitrate (PETN) at high compression using classical reactive interatomic potential ReaxFF and first-principles density functional theory (DFT). Lattice parameters of PETN I, the ground state structure at ambient conditions, is obtained by ReaxFF and two different density functional methods (plane wave and LCAO pseudopotential m...

Ozone assisted combustion is a promising method to control combustion, ignition and pollutant formation. In this study, we investigated the ozone behaviours in fuel-NOx through reactive force field (ReaxFF) molecular dynamics (MD) simulations of pyridine (a main nitrogen-containing compound coal) oxidation under different concentrations. The results show that enhances process facilitates conver...

Abstract A reactive field force (ReaxFF) potential has been created in order to model the structural effects of low percentage dopant aluminium a zinc oxide system. The potential’s parameters were fitted configurations computed with Density Functional Theory (DFT): cohesive energies, binding energies and forces all considered for bulk crystals, surface structures ZnAl alloys. As first applicati...

Grain boundaries, ubiquitous in real materials, play an important role the mechanical properties of ceramics. Using boron carbide as a typical superhard but brittle material under hypervelocity impact, we report atomistic reactive molecular dynamics simulations using ReaxFF force field fitted to quantum mechanics examine grain-boundary engineering strategies aimed at improving properties. In pa...

Abstract Recent advancements in the field of two-dimensional (2D) materials have led to discovery a wide range 2D with intriguing properties. Atomistic-scale simulation methods played key role these discoveries. In this review, we provide an overview recent progress ReaxFF force developments and applications modeling following layered nonlayered materials: graphene, transition metal dichalcogen...

2 Study of its Mechanical Failure Modes from Reactive Dynamics 3 Simulations 4 Lianchi Liu,† Andres Jaramillo-Botero,*,‡ William A. Goddard, III,*,‡ and Huai Sun† 5 †Computational Chemistry Group, School of Chemistry and Chemical Engineering, Shanghai Jiao Tong University, 800 Dongchuan 6 Road, Min Hang, Shanghai 200240, China 7 ‡Materials and Process Simulation Center (MC 139-74), Chemistry an...

Abstract Empirical interatomic potentials require optimization of force field parameters to tune interactions mimic ones obtained by quantum chemistry-based methods. The the is complex and requires development new techniques. Here, we propose an INitial-DEsign Enhanced Deep learning-based OPTimization (INDEEDopt) framework accelerate improve quality ReaxFF parameterization. procedure starts wit...