Skip to content

ReaxFF parameter tables: alumina / epoxy (N–Al) (Valega & Thijsse; supporting parameter file)

Evidence and attribution

Authority of statements

This corpus entry is primarily a ReaxFF parameter listing (numerical coefficients). The scientific description of the fit appears in the peer-reviewed J. Phys. Chem. C article 10.1021/jp5105328 (Valega Mackenzie & Thijsse). Use that paper for validation claims; this page documents what the file is.

Summary

Reactive force field parameter set for aluminum–nitrogen interactions aimed at epoxy–amine chemistry on alumina surfaces, combined with prior Al–O / organics ReaxFF building blocks. The associated journal work develops the parametrization against DFT clusters and NEB reaction paths for amine-containing epoxy precursors on alumina and discusses adhesion vs. hydroxyl coverage. This wiki slug primarily documents the coefficient listing PDF path so pipelines can attach consistent N–Al parameters when building metal–oxide–polymer interfaces in LAMMPS.

Methods

What this corpus file is

papers/ReaxFF_others/Valega_Thijsse_JPC_C_2015_epoxide_amine_alumina_SI_force_field.pdf is primarily a tabular ReaxFF coefficient listing (header: “Reactive MD-force field: Alumina/Epoxy(N-Al)…”). A mechanical extract exists at normalized/extracts/2014m-ffield-valega-thijsse-2014-pdf_p1-2.txt (numerical parameters only).

1 — MD application (atomistic dynamics)

Production molecular dynamics protocols are not specified in the coefficient table. For this slug: N/A — not in the parameter file; use J. Phys. Chem. C 10.1021/jp5105328 for application setups (typical downstream engine: LAMMPS with ReaxFF, per that article’s context).

  • System size & composition: N/A — not specified in this artifact (atom counts and supercell choices belong to application studies).
  • Boundaries / periodicity: N/A — periodic boundary conditions (PBC) choices are not encoded in the parameter table; define PBC when building the slab or bulk cell in LAMMPS.
  • Ensemble: N/A — NVT/NPT settings are not in the coefficient dump; copy from the primary article when reproducing published MD.
  • Timestep / duration / thermostat / barostat / temperature / pressure / electric field / enhanced sampling: N/A — not specified in this artifact.

2 — Force-field training (authored fit; cite the journal article)

The primary publication documents ReaxFF development for alumina–amine (epoxy) adhesion, including DFT cluster data and NEB pathways versus hydroxyl coverage (full QM settings, training scope, and optimization workflow: 10.1021/jp5105328).

  • Parent FF / elements: ReaxFF extension for N–Al with C/H/O/N/Al blocks in the listing; merge with compatible Al/O/C/H libraries as described in the article/SI.
  • QM reference / training set / optimization / external reference data: N/A — not duplicated numerically on this wiki page—read the peer-reviewed PDF/SI.

3 — Static QM / DFT-only

N/A — this ingest is not a standalone DFT methods note; static QM content is in 10.1021/jp5105328.

Operator note (safe reuse)

Combine this N–Al block only with consistent element coverage and non-overlapping interaction definitions; verify LAMMPS pair_style settings to avoid double counting adjacent libraries.

Findings

Outcomes and mechanisms

The tabular file does not report new reaction or interface mechanisms by itself; it supplies parameters for ReaxFF simulations of epoxy–amine chemistry on alumina when merged with consistent Al/O/C/H/N blocks.

Comparisons and sensitivity

Adhesion trends versus hydroxyl coverage and NEB-based energetics are authored findings in 10.1021/jp5105328—cite that article for benchmark and experimental comparisons, not this coefficient PDF.

Corpus / KB honesty

This slug is SI-style corpus provenance; normalized/extracts/2014m-ffield-valega-thijsse-2014-pdf_p1-2.txt supports checksum-style review of coefficients, not replacement for the journal Methods/Results text.

Limitations

Ingest is a coefficient dump; year in slug (2014) predates the 2015 JPCC article—front matter uses publication year 2015 for the linked DOI. When combining this N–Al block with other ReaxFF libraries, verify element coverage and exclusion rules in LAMMPS pair styles to avoid double-counting interactions already embedded in adjacent parameter files. Epoxy cure kinetics depend on temperature schedules not represented in static QM reaction paths; use large-scale MD only with experimentally informed thermal histories. Alumina hydroxyl density should match substrate preparation when comparing adhesion simulations to experiments.

Relevance to group

Polymer–oxide adhesion and ReaxFF parameterization adjacent to the group’s oxide / interface portfolio; useful as a reference parameter lineage for epoxy–alumina simulations.

Citations and evidence anchors

  • https://doi.org/10.1021/jp5105328 — “Study of Metal/Epoxy Interfaces … Using a Newly Developed Reactive Force Field for Alumina–Amine Adhesion.”
  • SI-style coefficient file: maintainer context for supporting-information-like PDF roles: Non-primary article PDF slugs (GitHub).