Complexes responsible for ionic transport in LiCl-KCl eutectic melt
| Autor: | Gérard Picard, Pascal Hebant, Ludovic Mouron, Jean-Jacques Legendre |
|---|---|
| Přispěvatelé: | Laboratoire d'Electrochimie et de Chimie Analytique (LECA), Université Pierre et Marie Curie - Paris 6 (UPMC)-Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Centre National de la Recherche Scientifique (CNRS), Laboratoire de Modélisation Appliquée à la Chimie, Ministère de l'Education nationale, de l’Enseignement supérieur et de la Recherche (M.E.N.E.S.R.), Identités Génériques et Apprentissage (ERTE61), Institut universitaire de formation des maîtres - Académie de Nice (IUFM Nice), Université Nice Sophia Antipolis (... - 2019) (UNS), COMUE Université Côte d'Azur (2015-2019) (COMUE UCA)-COMUE Université Côte d'Azur (2015-2019) (COMUE UCA)-Université Nice Sophia Antipolis (... - 2019) (UNS), COMUE Université Côte d'Azur (2015-2019) (COMUE UCA)-COMUE Université Côte d'Azur (2015-2019) (COMUE UCA), American Institute of Physics, Université Nice Sophia Antipolis (1965 - 2019) (UNS), COMUE Université Côte d'Azur (2015-2019) (COMUE UCA)-COMUE Université Côte d'Azur (2015-2019) (COMUE UCA)-Institut universitaire de formation des maîtres - Académie de Nice (IUFM Nice) |
| Rok vydání: | 1996 |
| Předmět: |
monte carlo method
correlation functions 020209 energy Potassium Monte Carlo method Inorganic chemistry chemistry.chemical_element Ionic bonding Thermodynamics molecular structure 02 engineering and technology 010402 general chemistry 01 natural sciences 0202 electrical engineering electronic engineering information engineering Molecule lithium chlorides Eutectic system complexes molten salts Isotropy eutectics cations 0104 chemical sciences reactivity [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry chemistry potassium chlorides Lithium Density functional theory |
| Zdroj: | American Institute of Physics Conference Proceedings. Complexes responsible for ionic transport in LiCl-KCl eutectic melt Complexes responsible for ionic transport in LiCl-KCl eutectic melt, 1996, United States. pp.PP 540-545 |
| ISSN: | 0094-243X |
| DOI: | 10.1063/1.50170 |
| Popis: | 6 pages; International audience; DFT calculations using DMol software at the DNP/UHF/BLYP level were firstly performed in order to determine the more stable isolated chloro-complexes of lithium and/or potassium cations. An Inverse Isotropic Monte Carlo technique was then used for obtaining a 3-D model of this melt from the pair correlation functions computed by Lantelme and Turq. At last, DFT calculation derived complexes were looked for in the melt model using a lab-made software. This procedure showed the presence of LiCl2 and K2Cl+ complexes in molten KCl eutectic. This procedure allows a better understanding of the structure of melt and suggests answers to some phenomena that occur in molten salts such as the Chemla effect. |
| Databáze: | OpenAIRE |
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