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Development of a ReaxFF Reactive Force Field for NaSiOx/Water Systems and Its Application to Sodium and Proton Self-Diffusion (Supporting Information)

Summary

The corpus entry points at the ACS Supporting Information PDF for the J. Phys. Chem. C article “Development of a ReaxFF Reactive Force Field for NaSiOx/Water Systems…” The SI documents the Na/Si/O/H ReaxFF parameter table and related supporting computational details for a parameterization aimed at sodium silicate–water chemistry, Na⁺ transport, and proton-related behavior in silicate environments. The peer-reviewed article (same author team, including Adri C. T. van Duin) is identified by DOI 10.1021/acs.jpcc.8b05852; this wiki page is intentionally SI-first because the manifest registers papers/Hahn_NaSiOx_JPCC_2018_SI.pdf. This role is also recorded in the repository’s non-primary article catalog: NON_PRIMARY_ARTICLE_PAPER_SLUGS.md.

Methods

SI scope: The Supporting Information PDF (pdf_path) tabulates the full Na/Si/O/H ReaxFF parameter set obtained by fitting to DFT/QM reference energies, barriers, NaSiOₓ condensed-phase structures, surface–ion–water motifs, and cluster dissociation curves documented in the main JPCC article (DOI 10.1021/acs.jpcc.8b05852). QM reference levels, basis choices, and k-point conventions for that fit appear in the primary Methods there.

MD application (delegate to main article): Production LAMMPS reactive MD for Na⁺ and proton diffusion, dissolution, and validation benchmarks uses 3D PBC supercells whose atom counts, timestep, thermostat/barostat choices, equilibration vs production durations (ps/ns), and target temperature/pressure are spelled out in the peer-reviewed PDF on [[20180000-0002-1722-5631-j-phys-chem-development-reaxff]]—N/A — reproduce those numbers from this SI page alone. The main text reports standard NVT/NPT (and occasional NVE segments where noted) ensembles for silicate–water cells; confirm the exact stage list in that PDF.

Force-field training (this ingest): Optimization workflow, training set composition, and validation benchmarks belong to the main text; this file preserves the fitted coefficients and any SI-only tables.

Findings

This corpus file’s primary utility is distributing the machine-readable ReaxFF coefficients and SI tables for the 2018 JPCC study, enabling reproduction of sodium silicate and glass–water simulations when combined with the main article protocols. - Comparisons / mechanisms: Interpretations of Na⁺/proton transport and reaction mechanisms versus experiment appear in the primary paper; this SI does not restate those Results figures. - Corpus honesty: SI-only ingest—use [[20180000-0002-1722-5631-j-phys-chem-development-reaxff]] for integrated Findings and for timestep/ensemble details. pdf_path here is the ACS Supporting Information file registered in the manifest.

Limitations

  • extraction_quality: partial reflects that the ingested PDF is SI, not the full article text; readers should use the main JPCC PDF for discussion, figures, and validation narrative.

Relevance to group

Core Na/Si/O/H ReaxFF dissemination for silicate dissolution, ion interdiffusion, and related glass–water simulations.

Citations and evidence anchors

  • Main article DOI: https://doi.org/10.1021/acs.jpcc.8b05852.
  • SI file: papers/Hahn_NaSiOx_JPCC_2018_SI.pdf (registered in raw/MANIFEST.jsonl).

Reader notes (navigation)