Reactive Molecular Dynamics (ReaxFF + Bond Order) L1-307

Computational ChemistryBond-breaking / forming in MDδ=5 · challengingL_DAG = 3.5📋 Stub — not mineable

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Unclaimed Principle — open for contribution

This Principle is declared in the catalog but has no reference solver, no pinned dataset, and is not registered on-chain. There is no reward pool. Submitting a cert against this Principle today will record the cert for reproducibility but pay zero PWM.

To claim it as a Bounty #7 contribution: open a PR adding (1) a reference solver, (2) ≥1 dataset pinned to IPFS, (3) updates to the L3 manifest with dataset CIDs. After verifier-agent triple-review, the founders' 3-of-5 multisig signs PWMRegistry.register() and the Principle becomes mineable.

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Forward model E

U_{R} e a x F F = b \sum o n d e d (B O) + v \sum d w + C \sum o u l + B O - d e p e n d e n t o v er coor d ina t i o n; B O_{i} j f r o m d i s t an ce

Reactive force fields: bond orders from interatomic distances; continuous transition through reactions; includes charge equilibration (EEM/QEq).

L-DAG

E.bond_order -> E.reaxff -> D.time -> O.reaction_trace

E.bond_orderE.reaxffD.timeO.reaction_trace

Well-posedness W

Existence:: true
Uniqueness:: true
Stability:: conditional
κ:: 400

Well-posed forward; parameterization transfer limited.

Solvability C

Solver class:: LAMMPS-ReaxFF, ADF-ReaxFF, SCM-AMS
Convergence rate q:: 2
Complexity:: principle-dependent

Specs (0)

No L2 specs registered yet for this principle.