Effects of water on tribochemical wear of silicon oxide interface: Molecular dynamics study with reactive force field (ReaxFF)
Summary¶
This wiki slug registers a proof / galley PDF (papers/Yeon_Langmuir_2016_proof.pdf) for the Langmuir article on ReaxFF molecular dynamics of tribochemical wear at hydroxylated silica and oxidized silicon sliding contacts with variable interfacial water coverage. docs/corpus/NON_PRIMARY_ARTICLE_PAPER_SLUGS.md lists several proof duplicates; here the canonical version-of-record PDF is curated as [[2016yeon-venue-la5b04062]] (papers/Yeon_Langmuir_2016.pdf), with an additional reduced-size variant [[2016yeon-venue-la5b04062-2]]. The scientific narrative is unchanged across these files: dry or water-lean contacts favor Si–O–Si bridge-mediated material transfer between surfaces, submonolayer water introduces additional reaction pathways, and a full water monolayer can suppress close contact and reduce transfer by separating surfaces. van Duin and Kim co-authorship places the work in the group’s tribochemistry line alongside allyl-alcohol polymerization studies. For MAS retrieval, treat this slug as provenance metadata tying a specific SHA-256 to a Langmuir DOI, while routing readers to the VOR page for copy-pasteable article text. Proof PDFs sometimes retain “For peer review only” banners or low-resolution figures even when the science matches the issue PDF.
Methods¶
Provenance. pdf_path registers the proof / Just Accepted layout PDF (papers/Yeon_Langmuir_2016_proof.pdf). The methods text matches the issue article summarized on [[2016yeon-venue-la5b04062]]: Engine / code: LAMMPS; ReaxFF (Fogarty Si/O/water); periodic 3.19 × 3.19 × 7.0 nm\(^3\) slab-on-slab a-SiO\(_2\) vs oxidized Si(100); ensemble: NVT; thermostat: Nose–Hoover; timestep: 0.25 fs; normal load: 1 GPa; shear: 10 m/s for 1 ns; interfacial water: 0 / 20 / 50 / 100 molecules; temperatures: 300 / 500 / 700 K variants.
2 — Force-field training. N/A — literature parametrization.
3 — Static QM. N/A — not used.
4 — Replica / enhanced sampling. N/A — not used.
Findings¶
Outcomes / mechanisms. [[2016yeon-venue-la5b04062]] reports that dry ReaxFF-MD sliding produces dehydroxylation → Si–O–Si bridge sequences with substantial atom transfer, whereas ~monolayer water passivates Si with hydroxyls and suppresses those bridges (abstract).
Comparisons. The Introduction links these atomistic trends to AFM wear vs relative humidity, including non-monotonic behavior when multilayer water keeps asperities apart.
Sensitivity / levers. Water molecule count (20 / 50 / 100) and temperature (300 / 500 / 700 K) modulate whether dissociative pathways dominate and how much transfer occurs during the 1 GPa load.
Limitations / outlook. Proof PDFs can carry layout artifacts; quantitative curves should be taken from the typeset issue PDF or SI on the VOR slug.
Corpus honesty. Cite figures/tables from [[2016yeon-venue-la5b04062]]; pagination in this proof file may differ.
Limitations¶
Proof PDF not ideal for pagination citations; prefer [[2016yeon-venue-la5b04062]]. ReaxFF cannot capture electronic friction or quantum effects in tribology. For machine-assisted retrieval, prefer linking paper_id metadata to the VOR slug so chunk hashes align with the article text consumers actually read. Automated exporters should surface the DOI from the VOR page, not from proof footers. Supporting Information for tribochemistry figures, when present, follows the main article’s supplementary record.
Relevance to group¶
Duplicate ingest tracking for van Duin–Kim Langmuir tribochemistry; primary reader page is the VOR slug.
Citations and evidence anchors¶
- DOI:
https://doi.org/10.1021/acs.langmuir.5b04062(papers/Yeon_Langmuir_2016_proof.pdf).