A method for modeling the combustion dynamics of nano-aluminum particles based on molecular reaction dynamics

By combining molecular reaction dynamics and quantum chemical calculations, a heterogeneous combustion dynamics model for the combustion of nano-aluminum particles was constructed. This model solves the problems of insufficient reaction pathways and difficulty in obtaining parameters in existing modeling methods, and achieves more accurate prediction of ignition delay and heat release, supporting combustion chamber design and fuel optimization.

CN122310690APending Publication Date: 2026-06-30SICHUAN UNIV
View PDF 0 Cites 0 Cited by

Patent Information

Authority / Receiving Office
CN · China
Patent Type
Applications(China)
Current Assignee / Owner
SICHUAN UNIV
Filing Date
2026-06-01
Publication Date
2026-06-30

AI Technical Summary

Technical Problem

Existing methods for modeling the combustion kinetics of nano-aluminum particles rely on manually selecting elementary reactions, resulting in insufficient coverage of reaction pathways and a lack of identification of the generation and consumption pathways of key intermediates such as Al2O. Obtaining elementary reaction kinetic parameters through experimental methods is difficult, and the influence of gas-phase reactions and surface reactions is not fully coupled, leading to discrepancies between simulation results and experimental ignition delay patterns.

Method used

A molecular reaction dynamics-based approach was adopted to extract reaction paths through molecular dynamic trajectories of reaction force fields. Quantum chemical calculations and density functional calculations were combined to supplement key gas-phase and surface reaction parameters, construct a heterogeneous combustion dynamics mechanism, couple gas-phase and surface reactions, and establish a complete oxidative combustion model of nano-aluminum particles.

Benefits of technology

It enables a more complete description of the structural evolution process of aluminum nanoparticles from melting to oxidation, improves the physicochemical basis of mechanism parameters, reduces subjectivity, provides a repeatable modeling method, can accurately predict ignition delay and heat release, and supports combustion chamber design and fuel formulation optimization.

✦ Generated by Eureka AI based on patent content.

Smart Images

  • Figure CN122310690A_ABST
    Figure CN122310690A_ABST
Patent Text Reader

Abstract

This invention relates to the field of combustion dynamics technology, and provides a method for modeling the combustion dynamics of nano-aluminum particles based on molecular reaction dynamics. The method includes: S1 constructing a nano-aluminum particle model; S2 establishing an oxidation combustion reaction system; S3 analyzing molecular trajectories; S4 extracting reaction paths; S5 determining gas-phase reaction kinetic parameters; S6 determining surface reaction kinetic parameters; S7 constructing a heterogeneous combustion kinetic mechanism; and S8 verifying and outputting simulation results. This invention directly extracts reaction paths through molecular dynamic trajectories in the reaction force field, reducing the subjectivity of relying entirely on artificially preset elementary reactions. It supplements key gas-phase and surface reaction parameters through quantum chemical calculations and density functional theory calculations, improving the physicochemical basis of the mechanism parameters. By coupling gas-phase and surface reactions into a heterogeneous combustion kinetic mechanism, it more completely describes the structural evolution process of aluminum nanoparticles from melting, rapid oxidation, partial oxidation to equilibrium.
Need to check novelty before this filing date? Find Prior Art