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Molecular dynamics simulations of Eu(NO3)3 salt with DMDOHEMA in n-alkanes: Unravelling curvature properties in liquid-liquid extraction Simon Stemplinger 2342126-0 Magali Duvail 4f4c5ccb46103fe7613ddc16e452fd72 icsm.fr magali-duvail 171973 19232-171973 http://www.researcherid.com/rid/B-7601-2016 https://www.idref.fr/12376730X https://orcid.org/0000-0003-1586-260X http://www.researcherid.com/rid/http://www.researcherid.com/rid/B-7601-2016 https://viaf.org/viaf/215111708 http://isni.org/isni/0000000359242074 Jean-François Dufrêche c51bb1ad0942e95155dc567cfb948068 icsm.fr jean-francois-dufreche 172031 43323-172031 https://orcid.org/0000-0001-8422-3639 https://www.idref.fr/060908688 Accord Elsevier CCSD 3cc0cc7b8e3329bfb7423fa2578d788e ccsd.cnrs.fr 2024-07-22 11:02:04 2024-11-28 03:39:07 2024-07-22 11:02:05 2022 2023-01-25 contributor Accord Elsevier CCSD 3cc0cc7b8e3329bfb7423fa2578d788e ccsd.cnrs.fr CCSD hal-03436543 https://hal.umontpellier.fr/hal-03436543 stemplinger:hal-03436543 <i>Journal of Molecular Liquids</i>, 2022, 348, pp.118035. <a target="_blank" href="https://dx.doi.org/10.1016/j.molliq.2021.118035">⟨10.1016/j.molliq.2021.118035⟩</a> Journal of Molecular Liquids, 2022, 348, pp.118035. ⟨10.1016/j.molliq.2021.118035⟩ CC BY-NC 4.0 - Attribution - Non-commercial use CEA - Commissariat à l'énergie atomique CNRS - Centre national de la recherche scientifique Ecole Nationale Supérieure de Chimie de Montpellier Institut de Chimie Séparative de Marcoule (ICSM) Direction des énergies Institut de Chimie du CNRS Chimie Université de Montpellier DES Marcoule Collection test HAL CNRS ANR Import Elsevier Université de Montpellier (2015-2021) Université de Montpellier - EPE l’Institut des sciences et technologies pour une économie circulaire des énergies bas carbone (ISEC) International No Yes Molecular dynamics simulations of Eu(NO3)3 salt with DMDOHEMA in n-alkanes: Unravelling curvature properties in liquid-liquid extraction Simon Stemplinger 2342126-0 Magali Duvail 4f4c5ccb46103fe7613ddc16e452fd72 icsm.fr magali-duvail 171973 19232-171973 http://www.researcherid.com/rid/B-7601-2016 https://www.idref.fr/12376730X https://orcid.org/0000-0003-1586-260X http://www.researcherid.com/rid/http://www.researcherid.com/rid/B-7601-2016 https://viaf.org/viaf/215111708 http://isni.org/isni/0000000359242074 Jean-François Dufrêche c51bb1ad0942e95155dc567cfb948068 icsm.fr jean-francois-dufreche 172031 43323-172031 https://orcid.org/0000-0001-8422-3639 https://www.idref.fr/060908688 15820 0167-7322 Journal of Molecular Liquids Elsevier 348 118035 2022 2021-11 10.1016/j.molliq.2021.118035 S0167-7322(21)02760-4 English Chemical Sciences/Theoretical and/or physical chemistry Journal articles Journal articles Journal articles

The spontaneous packing parameter and the bending rigidity of small reverse aggregates similar to reverse micelles in different diluents have been investigated. The considered system consisting of a common extractant (DMDOHEMA), a lanthanide salt (Eu(NO3)3) and water in various n-alkanes (n-heptane, n-nonane and n-dodecane) has been studied using molecular dynamics simulations to the obtain penetration behavior of different diluents. Umbrella sampling and fluctuation theory have been used to yield the bending rigidity. Different approaches for the determination of the packing parameter have been applied. For the most reproducible methodology a spontaneous packing parameter of 4.6 and an effective rigidity constant of 50 kBT per extractant molecule has been found.

Modélisation Mésoscopique et Chimie Théorique LMCT 2022-01-01

150677596 0000000403841091 200711922H https://ror.org/04fr7pd94 Q30261373 Institut de Chimie Séparative de Marcoule ICSM - UMR 5257 2022-01-01

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http://www.enscm.fr ANR-18-CE29-0010 APPEL À PROJETS GÉNÉRIQUE 2018 MULTISEPAR Modelisation multi-échelle des phases organiques pour l'extraction liquid-liquide 2018