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Program
of the Division
Computational Materials and Atomic Engineering
1)
Atomic structure of nanostructures of Nanomaterials: CNT,
Diamond, DLC, CNT, …. studying the electronic structure by quantum
mechanics and lattice and cluster dynamics by Molecular Dynamics (F.
Sahtout, A. Karoui, J. Whitten, E. Williams, R. Bennaceur….)
2)
The same methodology can be applied for macro-molecules in
chemistry and biomaterials (F. Sahtout, A. Karoui, C. N'jue)
3)
Physical properties of nano-materials from first principles
calculations: Quantum mechanics and semi-empirical calculations. (F.
Sahtout, Karoui, J. Whitten)
4)
Thin film formation using Molecular Dynamics calculations
process. (F. Sahtout, A. Karoui, ….)
5)
Thermodynamics of defects in Diamond and CNT using Molecular
dynamics calculations. (F. Sahtout, A. Karoui, ….)
6)
Model of Physical properties of Nanocomposites based on CNT
(F. Sahtout, A. Karoui, D. Hui,….),
7)
Simulation of Macromolecules in chemistry and biology.
Docking of Molecules, Drug Discovery and Drug Celivery (F. Sahtout,
A. Karoui,….),
8)
Multiscale modeling: Finite element analysis for geometry
dependent nanostructures, and connection with either Molecular
Dynamics and/or First Principles. (F. Sahtout, A. Karoui, D. Hui,
….),
9)
Computational Mathematics for microfluidics (F. Shatout, T.
Echikki,…)
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