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Surface Orientation and Temperature Effects on the Interaction of Silicon with Water (galley PDF)

Summary

This wiki page tracks a galley / proof-style PDF for the Journal of Physical Chemistry A article on ReaxFF molecular dynamics of water interacting with crystalline silicon surfaces (DOI 10.1021/acs.jpca.6b11310). Galley files can differ from the version of record in pagination, figure quality, and minor copy edits; for stable section locators and final figures, use [[2017wen-venue-jp6b11310]], which points to the non-galley article PDF in this corpus. Scientifically, the study compares water interaction with Si(100), Si(110), and Si(111) at 300 K and 500 K, addressing molecular versus dissociative adsorption, hydrogen versus hydroxyl termination patterns, and oxidation reactions relevant to wet oxidation, chemical mechanical polishing, and MEMS processing. The work is a foundational silicon–water ReaxFF reference with van Duin co-authorship and links forward to CMP-focused simulations on related chemistries. Facet-dependent reactivity is a recurring theme in semiconductor aqueous processing; this article supplies orientation-resolved baseline chemistry before abrasive particles enter the model.

Methods

Molecular dynamics (reactive). This ingest (papers/Wen_Silicon_water_JPC_2017_galley.pdf) is a galley / proof duplicate of the same J. Phys. Chem. A study as [[2017wen-venue-jp6b11310]]: ReaxFF molecular dynamics exposes Si(100), (110), and (111) slabs to explicit water films at 300 K and 500 K inside periodic supercells so adsorption, dissociation, and oxidation can be facet-resolved. Atom counts, slab thicknesses, timestep (fs), thermostat/barostat settings, NVT/NPT labels, and equilibration/production duration (ps/ns) match the version-of-record article and must be copied from the canonical PDF rather than this galley pagination.

Force-field fitting. N/A — identical published Si/O/H ReaxFF consumption as the canonical page; no new fit is reported here.

Static QM / DFT. N/A — production trajectories are ReaxFF MD; literature DFT is cited only for qualitative context in the article.

Review scope. N/A — duplicate PDF artifact; prefer [[2017wen-venue-jp6b11310]] for stable figure numbering.

Findings

Outcomes and mechanisms. Molecular water dominates on (100)/(110) facets, while dissociative adsorption dominates on (111); Si(100) trends H-rich, Si(111) OH-rich, and hydroxyl insertion builds Si–O–Si oxidation products. Temperature ramps from 300 K to 500 K increase dissociation and oxidation across facets, as summarized in the abstract shared with the VOR file.

Comparisons. The article relates simulated terminations to experimental surface probes cited internally; quantitative RDFs or population plots should be read from [[2017wen-venue-jp6b11310]], not inferred from this galley PDF alone.

Sensitivity / design levers. Facet choice and thermal setpoint are the explicit comparative axes controlling coverage of H, OH, and molecular H₂O.

Limitations / outlook. Galley formatting may differ from the final XML layout; rare reactive events may be undersampled in finite-length MD.

Corpus honesty. This slug exists for manifest fidelity to alternate bytes; scientific locators should cite [[2017wen-venue-jp6b11310]] unless you deliberately need the duplicate PDF note.

Limitations

Proof PDFs may not match final journal formatting. Finite simulation cells and nanosecond-scale trajectories limit sampling of rare reactive events; ReaxFF parameters inherit training-set biases.

Relevance to group

Duplicate ingest path for a core van Duin-group silicon–water ReaxFF study; [[2017wen-venue-jp6b11310]] is the reader-facing primary entry.

Citations and evidence anchors

Reader notes (navigation)