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Quantum study of the interaction of small atmospheric molecules with soot particles

Soot particles, resulting from incomplete combustion processes, are only second to CO2 in importance for the global warming [1]. Despite their short lifetime in the atmosphere (~ 1 week), it is now well-established that small atmospheric molecules, such as O3, NO2 or H2O, react with soot particles [2,3] and this may lead to the formation of harmful species [4].

Modelling such kind of systems is recognized as challenging. Indeed, the level of theory of choice must be able to account for weak interactions such as van der Waals forces and, at the same time, be able to describe the breaking and formation of covalent bonds [5]. Moreover, the high dimensionality of the problem makes the characterization of stable conformations an extremely difficult task [3].

In the frame of our recently developed methodology for the automatic characterization of non-covalently bonded systems [6], we propose the theoretical study of the interaction between selected small atmospheric molecules and the surfaces of soot particles using electronic structure calculations and dynamical molecular simulations. Furthermore, depending on the candidate’s interests and the status of the project, method development can be envisioned.


[1] V. Ramanathan, G. Carmichael, Nature Geoscience 1, 221, (2008) [2] M. E. Monge et al., PNAS 107, 6605 (2010)
[3] C. García-Fernández et al. Chem. Phys. 483, 46 (2017)
[4] K. Zimmermann et al., Environ. Sci. Technol. 47, 8434 (2013)

[5] D. Duflot et al., Faraday Discussion 168 (2014)
[6] S. Kopec, E. Martínez-Núñez, J. Soto, D. Peláez, (in preparation)

Keywords: Atmosphere, soot, electronic structure calculations, molecular simulations.

CaPPA Work Package: WP2 - Aerosols

Laboratory: PhLAM

Supervisor: PELAEZ-RUIZ Daniel


Collaborator: DUFLOT Denis