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: In Journal of Molecular Liquids 1 October 2022 363

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

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

Publikováno v: Journal of Molecular Liquids
Journal of Molecular Liquids, 2022, 363, pp.119797. ⟨10.1016/j.molliq.2022.119797⟩

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: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1bc1d068c32df329665130639d5267dd
http://arxiv.org/abs/2112.06970

Insights from quantum chemical calculations into inner and outer-sphere complexation of plutonium(IV) by monoamide and carbamide extractants

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

Publikováno v: JdA-2021: 50èmes Journées des Actinides
JdA-2021: 50èmes Journées des Actinides, Mar 2021, Rennes, France
Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2021, 23, pp.2229-2237. ⟨10.1039/D0CP05363E⟩
Physical Chemistry Chemical Physics, 2021, 23, pp.2229-2237. ⟨10.1039/D0CP05363E⟩

International 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 e

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f95b4f8bbdd25bdd7bbc3eb5e1678408
https://hal.science/hal-03145196

Arachnoïdocèle intrasellaire idiopathique : à propos d’un cas

Autor: M. Benkacem, H.E. Failali, O. Bernichi, M. Smouni

Publikováno v: Annales d'Endocrinologie. 82:382-383

Introduction L’arachnoidocele intrasellaire est une pathologie extremement rare, d’etiopathogenie mal connue. C’est une hernie de la citerne optochiasmatique a travers une dehiscence du diaphragme sellaire realisant une selle turcique vide. Obs

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::69433a3f9caa4098805382c9a1a94c15
https://doi.org/10.1016/j.ando.2021.08.365

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