Structural and thermodynamics properties ...
Document type :
Compte-rendu et recension critique d'ouvrage
Title :
Structural and thermodynamics properties of pure phase alkanes, monoamides and alkane/monoamide mixtures with an ab initio based force-field model
Author(s) :
Failali, Abdelmounaim [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Département de recherche sur les procédés pour la mine et le recyclage du combustible [DMRC]
Acher, Eléonor [Auteur]
Département de recherche sur les procédés pour la mine et le recyclage du combustible [DMRC]
Guillaumont, Dominique [Auteur]
Département de recherche sur les procédés pour la mine et le recyclage du combustible [DMRC]
Vallet, Valérie [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Réal, Florent [Auteur correspondant]
Physico-Chimie Moléculaire Théorique [PCMT]
Physico-Chimie Moléculaire Théorique [PCMT]
Département de recherche sur les procédés pour la mine et le recyclage du combustible [DMRC]
Acher, Eléonor [Auteur]
Département de recherche sur les procédés pour la mine et le recyclage du combustible [DMRC]
Guillaumont, Dominique [Auteur]
Département de recherche sur les procédés pour la mine et le recyclage du combustible [DMRC]
Vallet, Valérie [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Réal, Florent [Auteur correspondant]
Physico-Chimie Moléculaire Théorique [PCMT]
Journal title :
Journal of Molecular Liquids
Pages :
119797
Publisher :
Elsevier
Publication date :
2022-07-12
ISSN :
0167-7322
HAL domain(s) :
Chimie/Chimie théorique et/ou physique
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
English abstract : [en]
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 ...
Show more >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.Show less >
Show more >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.Show less >
Language :
Anglais
Popular science :
Non
ANR Project :
Comment :
15 pages, 11 figures
Source :
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