Speed-up lubricant formulation with computational chemistry tools

Sophie Loehle

TOTAL, France


Born in France, Dr. Sophie Loehlé studied at LTDS- Ecole Centrale of Lyon and Tohoku University on molecular modeling to understand tribological behavior of friction modifiers additives, obtaining her PhD in 2014 from ‘Ecole Doctorale des Matériaux’ of Lyon.

Sophie Loehlé joined Total Marketing & Services in 2014 as molecular modeling research engineer and in 2018 as molecular modeling project leader.

She was seconded for 2 years at Prof. Righi’s group in University of Modena, 6 months at Prof. Vermant’s group in ETH Zurich and 3 years at ENS-Lyon, laboratory of theoretical chemistry in order to develop specific computational chemistry skills.

The principal areas of her research are Tribochemistry, mobility product formulation, additives design, properties at interface. Important methods used for her projects are DFT, Molecular Dynamics and hybrid QM/MM approaches.


Speed-up lubricant formulation with computational chemistry tools

Lubrication plays a major role in a wide range of key sectors such as automotive and industry. Renewal of lubricants is currently triggered by the quest of improved properties together with reduced environmental footprint. Molecular modeling is a powerful tool that already proven its ability in understanding reactivity of lubricant additives toward a surface and combined with machine learning method, can screen candidates within defined physical-chemical properties. An example will be presented in order to show how a fundamental study can be applied to an industrial issue and what will be the future challenge in computational chemistry.


European Materials Modelling Council
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