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 |
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| Přispěvatelé: | Physico-Chimie Moléculaire Théorique (PCMT), Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 (PhLAM), Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), Département de recherche sur les procédés pour la mine et le recyclage du combustible (DMRC), CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA), Ministry of Higher Education and Research, Hauts de France council and European Re- gional Development Fund (ERDF) through the Contrat de Projets État Region (CPER CLIMIBIO), 'Groupement de recherche' GDR 2035 SolvATE., HPC resources of CINES/IDRIS/TGCC under the allocation 2019–2020 (A0070801859) made by GENCI, CLIMIBIO, ANR-11-LABX-0005,Cappa,Physiques et Chimie de l'Environnement Atmosphérique(2011), ANR-16-IDEX-0004,ULNE,ULNE(2016) |
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Chemical Physics (physics.chem-ph)
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry Physics - Chemical Physics Materials Chemistry FOS: Physical sciences [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph] Physical and Theoretical Chemistry Physics::Chemical Physics Condensed Matter Physics Spectroscopy Atomic and Molecular Physics and Optics Electronic Optical and Magnetic Materials |
| Zdroj: | Journal of Molecular Liquids Journal of Molecular Liquids, 2022, 363, pp.119797. ⟨10.1016/j.molliq.2022.119797⟩ |
| ISSN: | 0167-7322 |
| DOI: | 10.1016/j.molliq.2022.119797⟩ |
| Popis: | 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) simulations to calculate liquid-phase thermodynamic and structural properties for alkanes, for which experimental data are available. Second, The FF was then used to perform molecular dynamics simulations to calculate thermodynamic, structural and excess properties of monoamide/dodecane mixtures, namely DEHiBA/dodecane and DEHBA/dodecane. Aggregation phenomena appear for both types of mixtures and monoamide pure phases. A detailed structural analysis revealed, at small monoamide mole fraction the formation of dimers, while trimerization at larger monoamide concentrations and in their pure phases. Analysis of the relative orientation of the dimers have also been performed and showed a small difference for both phases. 15 pages, 11 figures |
| Databáze: | OpenAIRE |
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