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Application of ReaxFF-Reactive Molecular Dynamics and Continuum Methods in High-Temperature/Pressure Pyrolysis of Fuel Mixtures

Corpus role

This slug registers a Springer proof PDF. Full chapter protocols and numerical results are curated on 2018ashraf-venue-paper (annotated chapter PDF). doi is empty in front matter because the ingest targets a publisher workflow file rather than a resolved Crossref row.

Summary

The registered PDF is a publisher proof for Chapter 7 in Computational Approaches for Chemistry Under Extreme Conditions, titled “Application of ReaxFF-Reactive Molecular Dynamics and Continuum Methods in High-Temperature/Pressure Pyrolysis of Fuel Mixtures.” The SpringerLink metadata captured in the extract states that rocket engines, gas turbines, and similar devices often exceed critical pressures of fuels or oxidizers, and that modeling combustion under such conditions is needed to build chemical kinetic models that remain valid when pressure is raised from low- to high-pressure regimes. The chapter abstract describes using ReaxFF molecular dynamics to study how a highly reactive fuel alters the behavior of a less reactive fuel as concentration, temperature, and density or pressure vary, comparing activation energies from Arrhenius-type rate laws to continuum simulations and discussing where simple first-order Arrhenius relations break down when initial reaction mechanisms and product distributions differ between the two fuels. Toluene and n-dodecane appear among the keywords in the extract as representative mixture components.

Methods

Duplicate Springer proof ingest—protocol matches 2018ashraf-venue-paper:

  • Engine / code: LAMMPS ReaxFF molecular dynamics with CHO-2016-class parameters (chapter citation).
  • System size & composition: Periodic cubic cells (toluene, n-dodecane, and mixtures) sized to 0.2 and 0.4 kg dm⁻³ targets with 40 molecules per neat species and Table 7.1 compositions for blends (atom counts implicit in box lengths quoted on the canonical page).
  • Boundaries / periodicity: 3D PBC cubic boxes.
  • Ensemble: NVT with Berendsen thermostat (100 ps damping cited on 2018ashraf-venue-paper).
  • Timestep: 0.1 fs integration timestep throughout.
  • Duration: 10 ps equilibration at 1500 K; 50–200 ps production depending on species reactivity; mixture runs 200 ps at 2000–2600 K in 100 K steps (canonical chapter).
  • Barostat: N/A — NVT at fixed volume; continuum side uses matching constant-volume isothermal integration.
  • Temperature: 1500 K equilibration; 2000–2600 K production sweeps (K).
  • Pressure: Initial pressures ~26–75 MPa over first 5 ps of high-T runs as summarized on 2018ashraf-venue-paper (real-gas EOS in continuum companion).

Findings

The chapter identifies pressure–temperature–mixing regimes where simple Arrhenius kinetics fail because initial mechanisms and product distributions differ between fuels (abstract). ReaxFF MD plus 0D continuum comparisons yield activation energies and mechanistic insight for supercritical mixtures where experiments are difficult—full plots and tables live on 2018ashraf-venue-paper (corpus honesty: do not cite this proof PDF for fine numerical pagination).

Limitations

Proof PDFs can differ in pagination and typography from the final Springer chapter. The extract is metadata- and abstract-heavy relative to full methods text. Prefer the version-of-record chapter or the primary wiki slug for citation-ready reading.

Relevance to group

Penn State (Mechanical and Nuclear Engineering) van Duin-group chapter on high-pressure pyrolysis and multiscale coupling for fuels research.

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