Job announcements relevant to people interested in electronic structure calculations…
Due to the large number of posts recently, there is currently a delay of several weeks between posts being submitted and the corresponding emails being distributed to all users. Please bear with us while we try to improve this. In the meantime – and until this notice is removed – it would assist us considerably if you could submit only important and/or urgent posts and thus help to reduce the size of the mail queue. Under no circumstances should you resend posts multiple times when you find the emails are not distributed immediately.
In light of the Russian military offensive in Ukraine, we request that announcements relating to events, jobs and other activities associated with institutions supported by the Russian and Belarusian states are not posted to the Psi-k forum.
Postdoc available at Sorbonne University in Pari ... (No replies)
Back to Job listings...
One postdoctoral position in "Simulating the formation of the SEI in Li-ion batteries" is availaible at Sorbonne University in Paris, within the newly-formed consortium "MAESTRO (MAterials for Energy through STochastic sampling and high peRformance cOmputing)". The search for this position, advertised a few months ago, has to "restart from scratch" for Covid-related administrative reasons.
Description
Scientific context. There are numerous situations for which one needs to study phase transitions and chemical reactions efficiently for characterizing energy materials. We will focus on a key aspect that governs the efficiency of batteries and their stability over time: The formation of the so-called solid electrolyte interphase (SEI). It is a complicated mixture of inorganic and organic components resulting from the reduction of the electrolyte during the first few cycles. It is electronically insulating, but ionic conducting, thus allowing the passage of Li+ ions. Its stability is crucial for the operation of the Li-ion battery.
Controlling the SEI formation is one of the main objectives of current experimental research on batteries, and it will be one of the main topics of the Battery 2030+, a large-scale initiative which is currently being set up by European Union. The formation of the SEI consists in many steps, i.e. successive chemical reactions triggered by the strong electric fields at the interface and precipitation of several organic and inorganic salts within the electrolyte (which is made of a Li-PF6 salt dissolved in an organic carbonate solvent). Based on experimental evidence, the precipitation of LiF at the surface of graphite electrodes is one of the first processes involved. We will therefore perform simulations of the crystallization of this inorganic salt in the carbonate solvent, both in the bulk and at graphite surfaces. We will adapt our method based on the use of permutation invariant vector-based path coordinates to obtain first reactive trajectories. As a starting point, we will consider the classic (and computationally less expensive) problem of ion pair association and dissociation in solution, comparing the most recent advances in terms of collective variables and features of the projected dynamics with the new results obtained within our project.
Project PI: A. Marco SAITTA
Postdoc supervisors: A. Marco SAITTA – Mathieu SALANNE – Fabio PIETRUCCI
Appointment Term: Eighteen-months appointment starting between Oct 2020 and Jan 2021.
Keywords: Nucleation, solvation, ionic compounds; molecular dynamics, free-energy methods, collective variables
How to apply: Read the attached file
Contact: [email protected]