Investigation of the adsorption of CH3I on NaCl and ice surfaces

Infuso, Maxime; Louis, Florent; Duflot, Denis; Toubin, Céline

Document type :

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

Title :

Investigation of the adsorption of CH3I on NaCl and ice surfaces

Author(s) :

Infuso, Maxime [Orateur]
Physico-Chimie Moléculaire Théorique [PCMT]
Physicochimie des Processus de Combustion et de l’Atmosphère - UMR 8522 [PC2A]
Louis, Florent [Auteur]

Physico-Chimie Moléculaire Théorique [PCMT]
Physicochimie des Processus de Combustion et de l’Atmosphère - UMR 8522 [PC2A]
Duflot, Denis [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Toubin, Céline [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]

Conference title :

RCP21-Rencontres de Chimie-Physique 2021-SCF21

City :

Sète

Country :

France

Start date of the conference :

2021-09-20

Publication date :

2021-09-20

HAL domain(s) :

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

English abstract : [en]

Iodine-131 can be released during a severe nuclear accident and can be carcinogenic for humans [1]. In the literature, there are missing pieces of knowledge about inter-actions between iodinated compounds and aerosols in ...
Show more >Iodine-131 can be released during a severe nuclear accident and can be carcinogenic for humans [1]. In the literature, there are missing pieces of knowledge about inter-actions between iodinated compounds and aerosols in the troposhere. In this context,this work consists in investigating the adsorption on sea salt aerosols and ice of gaseous iodomethane (CH2I). A force field has been parametrized and used in classical molecular dynamics calculations. This method allows to sample large systems and a wide range ofconfigurations. These configurations serve as starting geometries in a QM/QM’ ONIOM [2, 3] approach to compute the IR frequencies. In addition, periodic ab initio calculationshave been carried out [4, 5]. Adsorption energies and vibrational frequency shifts upon adsorption are thus quantified. We show that the vibrational frequency shifts are small, mainly because there is no strong coupling between the adsorbates and the surfaces. We also illustrate the differences on the adsorption between the crystal and amorphous ice at low temperature.[1] Dobyns, B. M.; Sheline, G. E.; Workman, J. B.; Tompkins, E. A.; McConahey, W. M.; Becker,D. V.J. Clin. Endocrinol. Metab., 38, 976–998 (1974)[2] Svensson, M.; Humbel, S.; Froese, R. D.; Matsubara, T.; Sieber, S.; Morokuma, K.J. Phys. Chem.,100, 19357–19363 (1996)[3] Frisch, M. J. et al. Gaussian 16 Revision B.01, Gaussian Inc. Wallingford CT (2016) [4] Giannozzi, P. et al.J. Phys. Condens. Matter, 21, 395502 (2009)[5] Giannozzi, P. et al.J. Phys. Condens. Matter,29, 465901 (2017)Acknowledgements:PIA MiRE(ANR-11-LABX-0005-01)I-SITE ULNE OVERSEE project (contract ANR-16-IDEX-004)Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Nationale

Popular science :

Non

ANR Project :

Physiques et Chimie de l'Environnement Atmosphérique
ULNE

Collections :

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

Source :

Harvested from HAL

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