Skip to content

A ReaxFF reactive force-field for proton transfer reactions in bulk water and its applications to heterogeneous catalysis (book chapter)

Evidence and attribution

Authority of statements

Prose below summarizes the book chapter identified by doi, title, and pdf_path.

Summary

Chapter 6 surveys a ReaxFF water description aimed at proton-transfer chemistry in bulk water and selected heterogeneous catalysis contexts, situating ReaxFF among many empirical and polarizable water models. The narrative contrasts pairwise vs polarizable water force fields, discusses transferability trade-offs, and outlines how reactive MD with ReaxFF enables bond-breaking/forming simulations not accessible to fixed-bond water models—supporting mechanistic studies at interfaces relevant to catalysis when combined with appropriate parameter sets.

The chapter is written for catalysis practitioners comparing empirical options: it explains when a reactive water model is necessary instead of a rigid water model plus implicit assumptions about dissociation.

Methods

4 — Reviews / book chapter (literature scope). Chapter 6 in Computational Catalysis (RSC Catalysis Series No. 14, DOI 10.1039/9781849734905-00223) is a survey: it contrasts pairwise vs polarizable water models, explains how ReaxFF encodes bond-order reactivity for bulk water and proton-transfer chemistry, and connects those modeling choices to heterogeneous catalysis questions (oxide/water interfaces, acid–base chemistry) where fixed-bond water is insufficient (papers/vanDuin_ReaxFF_water_RoySoc_2013.pdf; normalized/extracts/2013vanduin-venue-untitled_p1-2.txt). The chapter points to collaborative parameter-development context (Caltech/Goddard-group lineage as cited in the volume).

1 — MD application (production protocols). N/A — the chapter is not a standalone protocol paper; timestep, ensemble, thermostat, barostat, system sizes, and DMS settings for specific production runs belong to the primary journal articles referenced inside the chapter.

2 — Force-field training. The chapter discusses ReaxFF functional form and philosophy for reactive water; N/A — for a single enumerated QM training set / optimizer / weights table on this wiki layer—those details are paper-specific and should be copied from cited primary sources when needed.

3 — Static QM / DFT-only. N/A — not a DFT application note; QM enters comparatively when discussing accuracy relative to empirical reactive water models.

Findings

Outcomes & mechanisms (didactic). The chapter argues that ReaxFF water enables bond-breaking/forming simulations inaccessible to fixed-bond water models at cost tractable for large condensed-phase cells, while remaining approximate relative to QM or MS-EVB-class proton treatments.

Comparisons. It situates ReaxFF among pairwise and polarizable alternatives for catalysis practitioners choosing empirical models.

Sensitivity & transferability. Accuracy trade-offs depend on the target interface chemistry; users are implicitly directed to validate barriers and solvation structures against higher-level benchmarks for each new system (as the chapter’s narrative implies).

Limitations & outlook. Quantitative kinetics, pK\(_a\)-level accuracy, and spectroscopic benchmarks are not asserted here as chapter-local results—defer to cited primaries.

Corpus honesty. Use this page for historical framing and DOI-grounded navigation; do not treat the book chapter as a substitute for the parameter files and protocol tables in underlying journal papers.

Limitations

Book chapter scope is didactic; quantitative benchmarks should be taken from the underlying journal papers and parameter releases.

Relevance to group

Canonical group-authored exposition of reactive water models and their catalytic applications alongside Caltech collaborators.

Citations and evidence anchors

Reader notes (navigation)

  • RSC Catalysis Series chapter; cite chapter DOI for the book contribution.
  • reaxff-family
  • Proton transport and aqueous interfacial catalysis