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Effect of metal ion intercalation on the structure of MXene and water dynamics on its internal surfaces (Just Accepted PDF)

Corpus role

This file is a Just Accepted ACS PDF for the same letter as 2016osti-venue-am6b01490; use that page for stable pagination, figures, and full Methods/Findings prose.

Summary

This slug records a Just Accepted PDF for the ACS Applied Materials & Interfaces letter on K⁺ intercalation into Ti₃C₂Tₓ MXene, combining X-ray diffraction, small-angle neutron scattering (SANS), quasielastic neutron scattering (QENS), and ReaxFF molecular dynamics to connect stacking disorder, interlayer spacing, and confined water dynamics (DOI 10.1021/acsami.6b01490). Figure numbering, page breaks, and supporting-information pointers may differ cosmetically from the issue PDF. The scientific narrative is identical in substance to the version-of-record page [[2016osti-venue-am6b01490]], which should be treated as the canonical reference for pagination, figure numbers, and quantitative diffusion statements.

Methods

This slug indexes a Just Accepted manuscript PDF for the same ACS Applied Materials & Interfaces letter as 2016osti-venue-am6b01490 (DOI 10.1021/acsami.6b01490); pagination and figure numbering can differ from the issue PDF. Experiments and simulations follow the published protocol summarized on 2016osti-venue-am6b01490: XRD, SANS, QENS, and ReaxFF molecular dynamics in LAMMPS with a 0.25 fs timestep, NPT relaxation segments (10 ps at 300 K, 0.1 MPa), and 1.5 ns NVT production used for water MSD analysis of intercalated versus pristine MXene, as detailed in the Supporting Information PDF (2016osti-venue-microsoft-word). Periodic supercells and water loadings mirror the experimental gallery spacings quoted in the letter. This duplicate PDF does not add a distinct engine choice, thermostat name, or enhanced-sampling workflow beyond that SI package. N/A — separate force-field training or static QM campaign documented only in this Just Accepted file.

Findings

Potassium intercalation increases interlayer spacing and yields sharper diffraction features consistent with larger, more homogeneous stacked domains relative to the pristine film in the experiments reported. ReaxFF trajectories reproduce strongly suppressed interlayer water mobility upon intercalation—orders of magnitude slower self-diffusion than in pristine MXene in the authors’ analysis—aligning qualitatively with QENS trends. Use the VOR page for exact factors and uncertainty discussion; this Just Accepted PDF may differ cosmetically. The collaborative framing (ORNL scattering, Drexel materials, Penn State simulation) makes this entry a useful bridge between electrode processing motifs and atomistic water dynamics in 2D ion-intercalated hosts.

Limitations

Just Accepted layouts can differ in pagination, typographic details, and sometimes minor edits from the issue PDF; citations and locators should use [[2016osti-venue-am6b01490]] unless you are explicitly documenting this file’s provenance. Duplicate PDFs are common in multi-institution projects; always cite the issue DOI rather than a pre-proof URL when available. Intercalation stoichiometry and water content in experiments should be matched when comparing simulation diffusion coefficients to QENS signals.

Relevance to group

Workflow duplicate for the collaborative MXene–water ReaxFF study with ORNL/Drexel partners.

Citations and evidence anchors

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