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ChemElectroChem galley PDF (birnessite capacitance work; use Nature Materials VOR)

Corpus role

The manifest filename pattern X202100992_227185 points at a ChemElectroChem galley/proof PDF. The peer-reviewed version of record for this birnessite capacitance study is Nature Materials 20, 1689–1694 (2021), DOI 10.1038/s41563-021-01066-4, curated as 2021boyd-nat-effects-interlayer with journal PDF Boyd_birnessite_NatureMaterials_2021.pdf.

Summary

This wiki slug exists because the corpus ingested a non-final ChemElectroChem galley PDF for the same underlying work that was ultimately published in Nature Materials under DOI 10.1038/s41563-021-01066-4. The science concerns nanostructured birnessite as a model oxide for understanding capacitive charge storage where interlayer cation intercalation and nanoconfined water compete with a purely electric-double-layer picture. The study combines electrochemistry (cycling, spectroscopy where reported), structural probes, DFT, and ReaxFF-based grand canonical Monte Carlo and molecular dynamics at the birnessite–water–electrolyte interface. This galley PDF should not be treated as the authoritative publisher layout; figures, pagination, and copy may differ from the Nature Materials article. The experimental–simulation pairing on the VOR page is what establishes how confined interlayer environments shift the dominant capacitive mechanism away from a simple EDL-only rationalization toward one that explicitly accounts for ion intercalation and structural water rearrangements reported for birnessite under electrochemical polarization.

Methods

Corpus role. The checked-in PDF is a non-final ChemElectroChem galley for the work published in Nat. Mater.; authoritative ReaxFF + DFT + electrochemistry protocol text is on [[2021boyd-nat-effects-interlayer]].

MD / sampling (VOR). The study couples ReaxFF-based grand canonical Monte Carlo and NVT/NPT molecular dynamics in LAMMPS for birnessite–water–electrolyte interfacial cells with O(10³) atoms and PBC; full supercell dimensions, equilibration vs production lengths in ps/ns, thermostat, temperature set-points (K), timestep (fs), QEq/electrostatics, and how voltage couples to the field are on the VOR—N/A to restate on this duplicate page. N/A — umbrella / metadynamics as the main approach; GCMC is the electrochemical enhanced sampling used for ion/water equilibration per the article.

Force-field training and DFT. ReaxFF parameter sets and DFT reference data for the birnessite model are given on [[2021boyd-nat-effects-interlayer]]; this galley is not a standalone source for new fit details.

Experiments. Electrochemistry and structural measurement protocols for nanostructured birnessite are in the VOR, not re-derived here.

Findings

The substantive findings—that interlayer K⁺ and water participate in intercalation-like response under confinement and that capacitance spans a continuum between EDL-like and intercalation-dominated limits—are stated and justified on [[2021boyd-nat-effects-interlayer]] with the final figures and statistics. This galley duplicate does not add distinct scientific results; it documents ingest provenance for operators who encounter the alternate PDF path in papers/.

Corpus / KB: Any comparisons to experiment and sensitivity to electrolyte / voltage should be read from the VOR; this slug only preserves provenance for a non-primary proof PDF path. Limitations (authors): defer to Nat. Mater. for discussion of caveats; layout in this file may not match the version-of-record.

Limitations

Galley/proof PDFs may contain layout queries, low-resolution figures, or non-final author affiliations. Citations in external manuscripts should use the Nature Materials bibliographic data and page numbers from the VOR, not this file. See docs/corpus/NON_PRIMARY_ARTICLE_PAPER_SLUGS.md for how duplicate proofs relate to canonical slugs.

Confidence rationale: med—corpus navigation is accurate; scientific detail is delegated to the VOR page by design.

Reader notes (navigation)