30/08/2022

Postdoctoral position - Determination of hydrolysis energies in alumino silicate glasses using molecular simulations combined with machine learning

This job offer has expired


  • ORGANISATION/COMPANY
    CEA Marcoule
  • RESEARCH FIELD
    Chemistry
    Computer scienceDigital systems
    TechnologyMaterials technology
  • RESEARCHER PROFILE
    First Stage Researcher (R1)
  • APPLICATION DEADLINE
    01/01/2023 00:00 - Europe/Athens
  • LOCATION
    France › Bagnols-sur-Cèze
  • TYPE OF CONTRACT
    Temporary
  • JOB STATUS
    Full-time
  • OFFER STARTING DATE
    01/03/2023

OFFER DESCRIPTION

The candidate will be based at CEA Marcoule but will work in collaboration with CEA Marcoule (supervisor J.-M. Delaye) and CEA Saclay (supervisors R. Pollet, T. Charpentier).

 

The objective of the project is to develop a tool based on molecular simulations combined with Machine Learning to estimate rapidly the distributions of hydrolysis and reformation energies of the chemical bonds on the surface of  alumino silicate glasses (SiO2+Al2O3+CaO+Na2O).

The first step will consist in validating the classical force fields used to prepare the hydrated SiO2-Al2O3-Na2O-CaO systems [1] by comparison with ab initio calculations. In particular, metadynamics will be used to compare classical and ab initio elementary hydrolysis mechanisms [2].

The next step will consist in performing « Potential Mean Force » calculations using the classical force fields to estimate distributions of hydrolysis and reformation energies on large statistics in few glass compositions [3]. Then by using Machine Learning and atomic structural descriptors, we will try to correlate local structural characteristics of the chemical bonds to the hydrolysis and reformation energies. Methods such as Kernel Ridge Regression, Random Forest or Dense Neural Network will be compared.

At the end, a generic tool will be available to rapidly estimate distributions of hydrolysis and reformation energies for a given glass composition.

 

 

[1] T. Mahadevan, A. Baroni, M. Taron, S. Gin, J Du, J.-M. Delaye, Journal of Non-Crystalline Solids, 592 (2022) 121746.

[2] R. Pollet, N. Nair, D. Marx, Inorganic Chemistry 50 (2011) 4791.

[3] K. Damodaran, J.-M. Delaye, A.G. Kalinichev, S. Gin, Acta Materialia, 225 (2022) 117478.

More Information

Offer Requirements

Specific Requirements

Molecular modelling, Machine Learning, Python, C++, Fortran

Work location(s)
1 position(s) available at
CEA Marcoule
France
Bagnols-sur-Cèze

EURAXESS offer ID: 830879
Posting organisation offer ID: 107245

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