ReaxFF-MD simulation data for boron nanoparticles with B2O3 and H3BO3/B2O3 surface layers

Reactive molecular dynamics (ReaxFF, B/O/H parameters of Weismiller et al. 2010) data for 6.8, 10.0 and 15.0 nm boron nanoparticles with a B2O3 shell (Case 1) or an H3BO3 interlayer + B2O3 shell (Case 2) in O2, and of the control simulations (oxidizer-free B particle, equilibrated amorphous B core, alpha-rhombohedral B core). For every system the archive contains the initial, equilibrated and final structures (LAMMPS data files), the melt and production trajectories, the fix reaxff/species output and the LAMMPS log files. The inputs, structure generators and analysis scripts are available at https://github.com/jonglee69/BoronCombustion. See README_data.md for the file layout. Supporting data for: J. H. Lee, S. H. Joo, Y. H. Lee, H. Nersisyan, Degradable nanoscale interface engineering and particle-size refinement synergistically unlock high-energy boron reactivity, Energy & Fuels (submitted).