Molecular dynamics simulations of the oxidation of aluminum nanoparticles using the ReaxFF reactive force field (ACS proof PDF)
Summary¶
This slug registers an ACS proof PDF (papers/Hong_AlOx_JPCA_2015_proof.pdf) for the same Hong–van Duin J. Phys. Chem. C article documented on 2015hong-venue-research (DOI 10.1021/acs.jpcc.5b04650). The scientific narrative matches the published study: ReaxFF MD of aluminium nanoparticle oxidation at 300, 500, and 900 K with initial O\(_2\) densities 0.13 and 0.26 g cm\(^{-3}\), analyzing hot spots, void formation, accelerated oxygen transport in the developing oxide, and trends in oxide thickness/density with temperature and oxygen availability. For pagination, SI pointers, and corpus pdf_sha256 hygiene, prefer the ASAP / issue-of-record PDF tracked on 2015hong-venue-research unless you intentionally need this proof artifact.
Methods¶
This slug is an ACS proof PDF for the same Hong–van Duin J. Phys. Chem. C manuscript as 2015hong-venue-research (DOI 10.1021/acs.jpcc.5b04650). The proof does not define a separate computational study: ReaxFF reactive MD in LAMMPS, 3D PBC gas–metal cells, 864-atom amorphous Al nanoparticles versus 504-atom Al(431) slab validation setups, NVT production at 300–900 K with a Nosé–Hoover thermostat (100 fs damping), Δt = 0.2 fs, 1 ns (5×10⁶ steps) trajectories, and initial O\(_2\) densities 0.13 and 0.26 g cm\(^{-3}\) (plus the NVE low-density control described on the sibling page) are all reported there. Force-field training / standalone static QM for this work: N/A — established Al/O ReaxFF with validation against slab oxidation trends as on 2015hong-venue-research. Barostat / NPT: N/A — primary nanoparticle runs are constant-volume NVT; pressure control is not used for those production segments.
Findings¶
The proof-stage PDF carries the same scientific conclusions as the issued article: exothermic early O\(_2\) consumption, localized heating, void-rich metal/oxide regions, barrier trends from the authors’ bond-restraint diffusion scans (void configurations lowering the modeled barrier by up to ~92% in their setup), and temperature / oxygen availability effects on oxide thickness and density, with qualitative comparison to selected experimental references. Pagination and figure callouts should be taken from the version-of-record PDF on 2015hong-venue-research (or the publisher download for the DOI), not from this proof layout.
Limitations¶
- Proof PDFs can include layout differences versus the final JPCC issue; cite the publisher PDF for authoritative pagination, scheme numbering, and any Supporting Information pointers that moved between proof and issue.
- Separate manifest rows preserve SHA-256 integrity between proof and ASAP uploads so automated provenance checks remain unambiguous even when both files coexist in
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Relevance to group¶
Duplicate PDF lineage for the same research product; keep both when collaborators archive different submission stages.