Ph.D. position available at the University of Strasbourg in: Advanced atomic-scale modeling for nanoscale organic-inorganic interfaces

A Ph.D opening is available at the computational materials science team lead by Mauro Boero at the Institute of Physics and Chemistry of Materials in Strasbourg (IPCMS), University of Strasbourg-CNRS UMR 7504 (France).

Context: Organic-inorganic hybrid interfaces are at the core of a wealth of innovative applications ranging from nanostructured materials for data storage to next-generation electronic devices and biomedical applications. An archetypal example of this type of hybrid interfaces is represented by the functionalization of the exposed surface of inorganic (as well as metallic) nanoparticles (NPs) by organic molecules. These, in turn, can vary from simple organic ligands to complex ionic liquids. Yet, the practical realization of the assembly of these nano-objects requires a precise understanding of the fundamental interactions occurring at the surface of a single nano-object and its surrounding environment (i.e., the organic-inorganic interface).

In this framework, the present thesis proposes to model at a molecular level the synthesis processes and to study the resulting properties of NPs carrying functional groups for specific material engineering or biomedical applications. The targeted application determines the nature of both the NP and the functional groups. Simulations will be done using the most advanced computational tools in atomic-scale modelling, in synergy with experiments performed at IPCMS, aimed at disentangling the factors governing synthesis and functionalization processes. For the tasks proposed, dynamical simulations involving molecular motion and chemical reactions will be performed within the density functional theory (DFT) framework. For activated processes, enhanced methods for free energy sampling techniques [1-3] will be used. These approaches are available in the computer codes CPMD [4,5] and CP2k [5,6], for which the supervisor of this thesis is co-developer. The same team is also specialized in the accurate choice of the exchange-correlation functionals best adapted to the chemical nature of bonding [1] and is able to tackle with multiscale techniques [2,3] the relatively large system sizes of the nanoparticle-ligand representative sub-units. The complementary use of the CP2k code is expected to lower the computational costs associated with the largest simulation cells. The PhD candidate will be formed and trained to the use of these codes, an aspect that will contribute to enrich the knowledge of the student in computer simulations, exploitable also in the rest of his/her professional career either in academy or in industry. This PhD thesis project will be exploit computational resources available at the HPC facility of the University of Strasbourg (EQUIP@MESO) and national centers (IDRIS, CINES, TGCC). Moreover, the experience of our team in the development and use of the most advanced techniques and codes will provide a solid background for the formation of the candidate. [1] B. Özdamar, A. Bouzid, G. Ori, C. Massobrio, M. Boero, J. Chem. Theory Comput. 2018, 14,225. [2] A. Barducci, M. Bonomi, M. Parrinello, WIREs Computational Molecular Science 2011, 1, 826. [3] K. Koizumi, K. Nobusada, M. Boero, Chemistry Eur. J. 23, 1531 (2017) [4] http://www.cpmd.org [5] M. Boero and A. Oshiyama, Car-Parrinello Molecular Dynamics in Encyclopedia of Nanotechnology, pag. 1-10, Springer, Berlin Heidelberg 2015. ISBN 978-94-007-6178-0 [6] http://www.cp2k.org

The candidate is requires to hold a Diploma/Master in physics, chemistry or condensed matter theory with an excellent academic track record and at least a minimal background knowledge of density functional theory and/or classical molecular dynamics techniques and/or fundamental quantum mechanics and statistical mechanics.

Acceptance of candidates is subordinated to a further selection from the Doctoral School of the University of Strasbourg. A mandatory oral presentation is scheduled on June 13 and 14 for the selected candidates who will be notified of acceptance.

Fields: Computational materials science, molecular modeling, quantum / classical simulations.

Appointment: The starting date for the Ph.D. position will be October 1, 2018 and the position is intended for three years.

Application Deadline: May 5, 2018 at 12:00 am (Paris time) to the contact point below.

Further information available at: http://edpcp.u-strasbg.fr/?p=329

Contact Information Point:

Mauro Boero

Institut de Physique et Chimie des Materiaux de Strasbourg (IPCMS)

CNRS-University of Strasbourg,

23 rue du Loess, 67034 Strasbourg (France)

E-mail: [email protected]