Structural and thermodynamics properties of pure phase alkanes, monoamides and alkane/monoamide mixtures with an ab initio based force-field model

Autor: Failali, Abdelmounaim, Acher, Eléonor, Guillaumont, Dominique, Vallet, Valérie, Réal, Florent

Publikováno v: Journal of Molecular Liquids, 2022, 363, 119797

A polarizable force-field (FF) model for short- and long-alkane chains and amide derivatives was constructed based solely on accurate quantum chemical (QC) calculations. First, the FF model accuracy was accessed by performing molecular dynamics (MD)

Externí odkaz: http://arxiv.org/abs/2112.06970

Nuclear recycling process: the new extracting molecules bring new challenges for molecular modelling

Autor: Failali, Abdelmounaim, Guillaumont, Dominique, Acher, Eléonor, Vallet, Valérie, Réal, Florent

Publikováno v: SolvATE2021: Scientific Meeting of the GdR SolvATE
SolvATE2021: Scientific Meeting of the GdR SolvATE, Dec 2021, Villeneuve d'Ascq, France

National audience; In the context of nuclear fuel reprocessing, the recovery and purification of major actinides is achieved using a hydrometallurgical process known as PUREX (Plutonium Uranium Recovering by Extraction). Based on Liquid-Liquid extrac

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::519b8cccd7ba5d136ec00c1b7a1ae4a8
https://hal.archives-ouvertes.fr/hal-03472335

Molecular modeling of organic phases after plutonium extraction

Autor: Failali, Abdelmounaim

Publikováno v: Radiochemistry. Université de Lille, 2021. English. ⟨NNT : 2021LILUR002⟩

The nuclear fuel after its dwell time in reactor still bears a substantial amount of recoverable U and Pu. The recovery and purification of these actinides is achieved using a hydro-metallurgical process known as PUREX (Plutonium Uranium Recovering b

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______2592::18474efa819d73f122608303e89354f2
https://tel.archives-ouvertes.fr/tel-03410110

Theoretical study of Plutonium complexes with monoamides

Autor: Failali, Abdelmounaim, Guillaumont, Dominique, Acher, Eléonor, Vallet, Valérie, Réal, Florent

Publikováno v: 12th European Conference on Computational Theoretical Chemistry
12th European Conference on Computational Theoretical Chemistry, Sep 2019, Perugia, Italy

International audience

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::21dabd9d63567186224d0654b7c1e34b
https://hal.archives-ouvertes.fr/hal-03145191