Theoretical description of interstellar ices from a multimethod approach

Michoulier, Eric; Mascetti, Joelle; Noble, Jennifer; Toubin, Céline; Simon, Aude

Document type :

Autre communication scientifique (congrès sans actes - poster - séminaire...): Communication dans un congrès avec actes

Title :

Theoretical description of interstellar ices from a multimethod approach

Author(s) :

Michoulier, Eric [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Mascetti, Joelle [Auteur]
Institut des Sciences Moléculaires [ISM]
Noble, Jennifer [Auteur]
Physique des interactions ioniques et moléculaires [PIIM]
Toubin, Céline [Orateur]

Physico-Chimie Moléculaire Théorique [PCMT]
Simon, Aude [Auteur]
Modélisation, Agrégats, Dynamique (LCPQ) [MAD]

Conference title :

Atelier-glaces : Les glaces astrophysiques: observations, modèles, expériences de laboratoires

City :

Paris

Country :

France

Start date of the conference :

2019-10-03

Publication date :

2019-10-03

HAL domain(s) :

Chimie/Chimie théorique et/ou physique
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]

English abstract : [en]

Even if the ISM remains a cold environment with only few energy available, dynamics effects cannot be neglected since the surface state may be significantly altered due to thermal energy dissipation. It is possible to carry ...
Show more >Even if the ISM remains a cold environment with only few energy available, dynamics effects cannot be neglected since the surface state may be significantly altered due to thermal energy dissipation. It is possible to carry electronic structure calculations on reduced and distorted structures that may reproduce somehow a thermally relaxed surface. Classical molecular dynamics based on a semi-empirical potential remains a method of choice to account for explicit dynamical effects and for large scale surfaces. Within the classical description of the intermolecular forces, only physisorption is accessible. This limitation can be overcome through the combination of dynamics/force field simulations and Self-consistent charge density functional tight binding (SCC-DFTB) calculations. This will be illustrated in the case of the adsorption of PAHs on crystalline and amorphous ices. We will present a complete description of PAH-ice interaction in the ground electronic state at low temperature, providing the binding energies and barrier heights necessary to the on-going improvement of astrochemical models.Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Nationale

Popular science :

Non

ANR Project :

Réactivité des PAH en matrices cryogéniques et sur la glace

Collections :

Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM) - UMR 8523

Source :

Harvested from HAL

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