Conditions Extrêmes et Matériaux : Haute Température et Irradiation
CEMHTI - UPR3079 CNRS

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Modélisation: in situ, in silico
Computational approach : in situ, in silico

Responsable : François Vivet / List of Publications...

One recent publication...

2018 Aïmen E.Gheribi, Kelly Machado, Didier Zanghi, Catherine Bessada, Mathieu Salanne, Patrice Chartrand
'On the determination of ion transport numbers in molten salts using molecular dynamics'
Electrochim. Acta 274 266–273 (2018) doi:10.1016/j.electacta.2018.04.094


The calculus/simulation activity has been growing for the last years. The regional cluster ARTEMIS hosted in ISTO lab is very helpfull aswell as the CEMHTI own mini-cluster and the virualization solutions (VSphere) that CEMHTI bought.

We are able to provide virtual machines emulated under VSphere to optimize the entry files necessary for the different codes used (PIM, VASp, CASTEP, ...) in order to perform molecular dynamic calculus for instance.

The transverse axe in-situ in-silico was created to centralize the tools and knowledge around these activities.

contact : calcul.cemhti@cnrs-orleans.fr
François Vivet & Didier Zanghi


Publications des membres | member's publications
Group by   4 records found
ACL

doi  
Aydar Rakhmatullin, Kelly Machado, Didier Zanghi, Ilya B.Polovov, Rinat Bakirov, Konstantin V.Maksimtsev, Catherine Bessada
"Study of the NaF-ScF3 system as a molten bath for production of Sc alloys: a combination of NMR and Molecular Dynamics simulations"
Journal of Alloys and Compounds 786 953-959 2019

ACL

doi  
Kelly Machado, Didier Zanghi, Mathieu Salanne and Catherine Bessada
"Structural, Dynamic, and Thermodynamic Study of KF−AlF3 Melts by Combining High-Temperature NMR and Molecular Dynamics Simulations"
Journal of Materials Chemistry C 123 2147-2156 2019
ACL

doi HAL 
Aïmen E.Gheribi, Kelly Machado, Didier Zanghi, Catherine Bessada, Mathieu Salanne, Patrice Chartrand
"On the determination of ion transport numbers in molten salts using molecular dynamics"
Electrochimica Acta 274 266–273 2018

ACL

doi HAL 
K.Machado, D.Zanghi, M.Salanne, V.Stabrowski, C.Bessada
"Anionic Structure in Molten Cryolite–Alumina Systems"
Journal of Physical Chemistry C 122 21807-21816 2018