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Contenido archivado el 2024-06-16

Transfer of knowledge towards a world class combustion chemistry centre

Objetivo

This project brings together scientists and engineers with the requisite expertise to enhance the capabilities of a combustion chemistry group so that this transfer of knowledge will allow the creation of a world-class centre dedicated to the reliable prediction of combustion events from a chemical perspective. This objective requires a fundamental understanding and a capacity for modelling both the underlying chemistry and combustion environments.

In general the modelling/simulation of combustion can involve complex mixtures (a typical petrol may contain over 300 compounds), complex reactions (a reasonable description of the reaction between hydrogen and oxygen demands 19 individual elementary steps; that between n-decane and oxygen needs 7,920), complex reactors (an internal combustion engine is characterised by a complicated three-dimensional geometry, rapidly changing temperatures and pressures, turbulent flows, valves opening and closing, etc.) and complex data; in other words, the modelling of complexity.

Much of the required input data, such as reaction rate constants, is simply unavailable or extremely time consuming to measure. Our research group has unique laboratory equipment for studying the chemistry of oxidation at both high and medium temperatures, and, key skills in detailed chemical kinetic modelling, but, it lacks three important ingredients required to translate this expertise into a coherent package.

These key skills are:
- the quantum mechanical computation of transition states and the thermochemistry of both stable and free-radical species to chemical accuracy, and, the calculation of reaction rates by canonical variational transitionstate theory,
- the ability to generate mechanisms automatically via logical programming or computer-aided design, and,
- sophisticated mathematical methods of sensitivity analysis.

Ámbito científico (EuroSciVoc)

Palabras clave

Tema(s)

Convocatoria de propuestas

FP6-2002-MOBILITY-3
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Régimen de financiación

TOK - Marie Curie actions-Transfer of Knowledge

Coordinador

NATIONAL UNIVERSITY OF IRELAND, GALWAY
Aportación de la UE
Sin datos
Coste total
Sin datos

Participantes (1)