Development of a chemical reduction scheme

Problem Definition: Predicting low-concentration pollutant emissions is computationally expensive due to the large number of chemical species involved. Methods to reduce the cost of detailed chemistry simulations are needed. Uncertainty Quantification (UQ) and optimization are increasingly used in chemical mechanism development. A key challenge in optimization is estimating uncertainty ranges for kinetic parameters derived from ab initio calculations, which involve electronic structure and reaction rate constant estimations.
Research Objectives:

Efficient optimization to develop highly reduced chemical mechanisms, enabling high-fidelity simulations with realistic chemistry instead of simplified global mechanisms
An innovative optimization approach applying a genetic algorithm to the constrained space of the feasible reaction parameters
This approach will deliver an affordable mechanism size for CFD applications, while retaining the accuracy required for fine prediction of polluting species

Expected Results:

Development of a reduction technique allowing affordable chemical scheme to compute pollutants in CFD.
Integration of the scheme in CFD solver with validation against detailed chemical scheme

Secondments:

Institut supérieur de l\'aéronautique et de l\'espace (ISAE, Toulouse, France, ca. 3 months): integration of schemes in CFD solver
Deutsches Zentrum für Luft- und Raumfahrt e.V. (DLR, Göttingen, Germany, ca. 3 months): comparison to high-fidelity simulations

Benefits:

You will be working within our international group of > 30 researchers with experience in a broad range of sciences.
You will get in contact with the other members of this international consortium.
You will benefit from the well-structured training program offered by the host institution and the SLICE consortium to develop skills and thorough understanding of space transportation systems and their environmental impact.
You will be employed by the host organization for 36 months.
You will participate in international conferences and secondments to other organisations within the SLICE network and in outreach activities targeted at a wide audience.
A competitive salary according to MSCA regulations (see page 118ff, https://ec.europa.eu/info/funding-tenders/opportunities/docs/2021-2027/horizon/wp-call/2023-2024/wp-2-msca-actions_horizon-2023-2024_en.pdf ), including a living allowance, a mobility allowance and, if eligible, a family allowance. The stated allowances represent the gross funding amounts. Employer contributions to social security, health insurance, and other statutory costs will be deducted in accordance with the applicable national regulations.



Please find additional information in the Information package for Marie Curie fellows in doctoral networks (https://op.europa.eu/s/z831).