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Reference : UMR5182-CARMIC-001
Workplace : LYON 07
Date of publication : Monday, September 13, 2021
Type of Contract : FTC Scientist
Contract Period : 18 months
Expected date of employment : 1 November 2021
Proportion of work : Full time
Remuneration : 2690 to 3821 € gross month salary
Desired level of education : PhD
Experience required : 1 to 4 years
In this study, we propose to better understand at the molecular level the reactivity of contaminants from the combustion of ammonia with various families of lubricant additives. First, we aim at determining the ability of a given film of additive to ensure a limited diffusion in order to classify the additives according to their performance and / or to identify the best structural characteristics. For this, we will investigate the diffusion of molecules in a film by classical molecular dynamics and thermodynamic integration. In parallel, we will also address the critical problem of the stability of additives in presence of NH3, NO, NO2, H2O, etc. Using DFT calculations, we will complement the experimental findings to establish the reaction mechanisms leading to their deterioration, and, ultimately, to their loss of performance.
-- Litterature review
-- Setting up models
-- Running simulations
-- Analyzing the results
We invite candidates with a completed PhD degree (or equivalent) in computational chemistry, physics or materials science. The successful candidate is expected to bring strong interest in applying simulation methods to solving problems of industrial and scientific interest and would be creative, curious, initiative taker and open-minded person. Competences in classical simulations and physical-chemistry of interfaces are expected, some knowledge in DFT computations will be a plus. Interest and ability for scripting with Python will be appreciated. We further expect good written and oral communication skills in English, the ability to work independently, but also to collaborate with the industrial, experimental, partners via scientific discussions.
This postdoc position is supported by Total Energies. Frequent exchange with Total will be needed and parallel experimental studies at Total will be performed in order to validate the theoretical results.
The group at ENS Lyon has a strong track record in the modelling of solid/liquid interfaces using periodic DFT and classical molecular mechanics. This top-ranked French university is located in the beautiful city of Lyon in the south of France (UNESCO Heritage Site). The work-contract of 18 month includes French Social Welfare (basic health insurance, un-employement insurance, etc).
This postdoc is funded by Total Energies.
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