CH + N2 Reaction Kinetics Data for Prompt NO Formation in Combustion

251.7 KB of thermochemical and kinetic data for the CH + N2 reaction leading to prompt NO formation. The dataset contains results from composite coupled cluster protocols and two-dimensional master equation simulations, predicting rate coefficients with uncertainties reduced to less than a factor of 1.3. It was authored by Thanh Lam Nguyen and last updated on 2026-05-21.

Use Cases

• Validate and refine kinetic models for prompt NO formation based on the described rate coefficients.
• Simulate pressure and temperature-dependent reaction pathways in combustion engines based on the two-channel mechanism described.
• Benchmark computational chemistry methods using the high-accuracy coupled cluster data provided.
• Assess the role of collisionally stabilized HNCN as a NO source under specific engine conditions.

Strengths

• Rate coefficient uncertainties are reported to be reduced to less than a factor of 1.3.
• Data is derived from composite coupled cluster protocols, including a novel spin-flip equation of motion scheme.
• Analysis includes pressure and temperature dependence relevant to automotive and aircraft engines.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.

Provenance

Source

Thanh Lam Nguyen

Collection Method

Computational results from composite coupled cluster protocols and two-dimensional master equation simulations.

Freshness

Last updated 2026-05-21 09:27:16; freshness should be verified.