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Accueil du site > Jobs - PostDoc - These > Postdoc position open in Paris / Computational Discovery of Materials with Anomalous Mechanical or Thermal Behavior

Postdoc position open in Paris / Computational Discovery of Materials with Anomalous Mechanical or Thermal Behavior

par Secretaire - 9 mars 2018

Computational Discovery of Materials with Anomalous Mechanical or Thermal Behavior

This project is about developing an entirely new methodology for the rational design of new nanoporous materials, targeting specific physical and chemical properties. The last few years have seen the accidental of many stimuli-responsive (or multifunctional) materials, exhibiting anomalous thermal or mechanical response to changes in their environment. We can cite the examples of negative gas adsorption, negative linear compressibility, pressure-induced bond rearrangement, adsorption-induced polymorphism, etc. While these phenomena can be understood by quantum and classical molecular simulations, we do not currently have the computational tools to propose new materials.

The post-doctoral position now available focuses on combining existing state-of-the-art computational chemistry methods, applied to existing materials databases, to identify novel materials with target behavior. In particular, we will focus on generating a database of high-quality thermal and mechanical properties of materials, and use that as training set for a machine learning algorithm. The trained algorithm can then be deployed on larger databases of known or hypothetical crystalline structures, to identi- fy new materials or materials with as-yet unsuspected properties.

For details, see https://www.dropbox.com/s/d98lt7i60...

Group website, publications, etc : http://coudert.name

Contact email : fx.coudert@chimie-paristech.fr

—  Dr. François-Xavier Coudert Researcher at CNRS & Chimie ParisTech Web page : http://coudert.name/ Phone : +33 6 28 04 58 18