Fadel Bassal (Post-doc)

Computational multiscale modeling of He/Ne diffusion in iron oxides for thermochronology applications

The aim of my postdoctoral project is to develop a theoretical understanding of the He/Ne diffusion in the iron oxides crystal (goethite, magnetite …) using a multiscale computational approach combining Density Functional Theory studies at the atomic scale and Kinetic Monte Carlo simulations at the macroscopic scale. First, the minimum-energy pathway of the He/Ne diffusion in crystal is characterized using the Nudge-Elastic Band method. Later, the Kinetic Monte Carlo simulations are carried out to determine the effective activation energy and the diffusion coefficient of the He/Ne atom within the iron oxides crystal. In addition, the impacts of Fe-Al substitution and crystallographic defects on the He/Ne diffusivity have been investigated.

Short CV

Postdoctoral Research Fellow

CNRS UMR 8608, Institut de Physique Nucléaire, Orsay, France, Mai 2018 – Oct. 2019 « Computational multiscale modeling of He/Ne diffusion in iron oxides »

Temporary Lecturer and Research Assistant (ATER)

University of Nantes, Nantes, France, Sep. 2014 – Aug. 2016. « Research Topics: Exploring the excited-states of squaraine dyes with Time-Dependent DFT »

Postdoctoral Research Fellow

CNRS UMR 7045, Chimie ParisTech (ENSCP), Paris, France, Feb. 2014 – July 2014. « ab-initio modeling of the adsorption of lactic acid on solid surfaces of boehmite (AlOOH) »

Research Associate, Theoretical Chemistry (PhD)

CNRS UMR 6230, CEISAM laboratory, Nantes, France, Oct. 2010 – Sep. 2013. « Rationalize the design of Chelating Agents of astatine At-211, for radio-immunotherapy applications: Spin-Orbit coupling DFT « 

Publications

  • « Exploring the Excited-States of Squaraine Dyes with TD-DFT, SOS-CIS(D) and ADC(2). » Dyes Pigm., 2016. (10.1016/j.dyepig.2016.11.046)
  • « 211At- Labeled Agents for alpha-immunotherapy: On the Prediction of In-Vivo Stability by Relativistic Quantum Chemistry. » European. J. Med. Chem., 2016. (10.1016/j.ejmech.2016.03.082)
  • « Advances on the determination of the astatine Pourbaix diagram:  AtO(OH)2 predominates over At in basic conditions. » Chem. –A Eur. J., 2015. (10.1002/chem.201504403)
  • « QTAIM Analysis in the Context of Quasi-relativistic Quantum Calculations. » J. Chem. Theory. Comput., 2014. (10.1021/ct500762n)
  • « Investigation of Astatine (III) Hydrolyzed Species: Experiments and Relativistic Calculations. » J. Phys. Chem. A., 2013. (10.1021/jp3099413)

International communications

  • « Study of Astatine (+III) reactions with Oxygen, Sulfur and Nitrogen ligands in solution », Workshop on Innovative Personalized Radio-immunotherapy, 9-12 July 2013, Nantes, France
  • « Highlighting metallic behaviors of astatine in solution with Oxygen, Sulfur and Nitrogen model ligands », International Meeting on Atomic and Molecular Physics and Chemistry, 2-5 July 2013, Lille, France.
  • « Investigation of the metallic character of astatine in solution », Nuclear Technologies for Health Symposium, 8-9 January 2013, Nantes, France.