Postdoc position in Molecular Dynamics simulation of glass alteration
A theoretical postdoctoral position in the field of glasses is open in the “ Structure and Dynamics by Magnetic Resonance” laboratory (LSDRM) at Paris-Saclay University (Rodolphe Pollet) in collaboration with the LCLT (Laboratoire du Comportement à Long Terme) at CEA Marcoule (Jean-Marc Delaye), France.
Topics: Ab initio molecular dynamics and metadynamics simulations of glass alteration; dynamic processes at the glass – water interface; description of the solvation shells around the soluble elements
Subject: In contact with an aqueous solution, the dissolution of a borosilicate glass consists of several steps. First, through interdiffusion and hydrolysis processes, the glass dissolves at a maximum alteration rate. Then a surface layer is formed leading to a decrease of the alteration rate. Finally, a residual alteration rate is reached that is several orders of magnitude lower than the initial rate.
The mechanisms at the origin of the residual alteration rate are not fully understood and could be linked to the transport of the soluble species (boron, alkaline) through the porous and hydrated zone that constitutes the surface layer. Hence, this work will consist in characterizing at the structural and energetic levels the hydrolysis mechanisms around the boron atoms and their diffusion through the surface layer. The ab initio and metadynamics methods will be brought in to simulate these processes. In particular, a special effort will be done to identify the way the boron atoms pass into solution and the structure and size of the solvation shell around them.
The data provided by this work will help contribute to the input of a Monte Carlo code used at CEA Marcoule to calculate the glass alteration at a more macroscopic scale.
Some papers in relation to this work:
- S. Gin, P. Jollivet, G. Barba Rossa, M. Tribet, S. Mougnaud, M. Collin, M. Fournier, E. Cadel, M. Cabie, L. Dupuy, Geochim. And Cosmochim. Acta, 202 (2017) 57-76.
- M. Collin, S. Gin, B. Dazas, T. Mahadevan, J. Du, I. Bourg, J. Phys. Chem. C, 122 (2018) 17764-17776.
- A. Jan, J.-M. Delaye, S. Gin, S. Kerisit, J. Non-Crystal. Solids, 519 (2019) 6-13.
Profile: The candidate is expected to hold a PhD in a relevant area of chemical physics since no more than 2 years. He/she will have prior experience in molecular dynamics simulation (mandatory) as well as in density functional theory and simulation of materials. Background in Car-Parrinello simulations will be an asset.
Start: Dec. 2019
Duration: 1 year
Salary: Net monthly salary (including state health benefits, before income tax): from 2200 €, depending on experience.
Location: CEA Paris-Saclay is a research center of the French Atomic Agency, located SW of Paris, close to Orsay and Gif-sur-Yvette, at approx. 20 km from Paris downtown.
Application: the application should include:
- a Curriculum Vitae
- a letter of motivation
- names and contact information of two academic referees
Applications must be sent to :