Modeling Gas Release During Thermal Runaway of Lithium-Ion Batteries

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Modeling Gas Release During Thermal Runaway of Lithium-Ion Batteries

Context

Electric vehicle is a promising solution to de-carbonization and massive deployment is foreseen. However, thermal stability of battery materials for electric vehicles is found to decrease as they evolve towards higher energy density. Therefore, thermal runaway (TR) of batteries, often leading to combustion and explosion, has become one of the main safety concerns obstructing the massive deployment of electric vehicles.

During the process of battery thermal runaway, various gaseous components are formed by both exothermic decomposition reactions between battery materials and the evaporation of liquid electrolyte. These emitted gases, usually flammable and toxic, are responsible for the drastic events such as battery cell rupture, combustion, explosion, and flames, which impose grave danger to human lives.

Therefore, knowing the composition of emitted gas and their evolution with time is essential for understanding the combustion phenomena during thermal runaway.

Thanks to the many fundamental studies on the decomposition of battery materials, the scientific community has obtained a general understanding on the global reactions occurred during TR and their corresponding gaseous products. However, experimental measurements on the evolution of composition of the entire gas mixture with the progress of TR remains difficult, as current experimental setups are usually close-cell systems and could only measure the composition after TR. In addition, existing modeling studies on TR in the literature could not address the gas release. At best, some models could estimate only the amount of gas formed but could not model the gas composition.

Therefore, it is urgent and essential to develop a new thermal runaway model which could describe the gas releasing behaviors during the progress of TR.

This work aims to develop a multi-physics method to describe the interactions between the gas and condensed phase, and model the gas release behaviors during thermal runaway of Li-ion battery.

Methodology

Literature review on existing thermal runaway models and the involved chemical reactions and physical interactions, including the kinetic parameters and stoichiometric coefficients of the gaseous products for each reaction.
Literature review on experimental measurements of the composition and amount of the gas released during TR.
Starting from a selected TR model, develop a new model to describe the gas release behaviors, based on Python and the Cantera library (or the ESS library of the AMESIM software already available at IFPEN if selected).
Simulate the evolution of emitted gas composition with time, compare with available experimental data in the literature (mostly at the end point), and analyse the results.

What you could acquire after the internship

Knowledge on battery thermal runaway and chemical kinetics.
Skills to perform kinetic modeling using Python and Cantera.

Requested profile and skills:

Level: Bac+5 or Bac+4

Aptitudes: Taste for research, dynamism and force of proposal, motivation for the valorization of results (writing of scientific articles), ability to work in a team.

Duration and dates: 5 months between April and September 2023

Practical information: The internship will take place at IFP Energies Nouvelles in Rueil-Malmaison (west of Paris). The intern will be granted with a financial compensation (unless granted otherwise).

Interested ? Send a letter of motivation and a CV.