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

The proposed PhD position is specifically oriented to the computational materials science domain, with particular emphasis on advanced simulation techniques, massively parallel codes and high-performance computing (HPC) as a support and complement to experimental activities in the field of organic-inorganic interfaces. Specifically, ionic liquids (ILs) interacting with a solid substrate will be targeted. The job will be conducted at IPCMS under the supervision of Mauro Boero (CNRS Research Director) in collaboration with the research group of Prof. Michael Moseler of the Albert-Ludwig-Universität in Freiburg. The teams Materials Science Atomic-Scale Modelling(IPCMS, Université de Strasbourg), Functional Nanosystems(Universität Freiburg) and Multiscale Modelling and Tribosimulationsgroup (Fraunhofer IWM Freiburg, associated partner) are all well-established and highly recognized within the international scientific community for their expertise in atomic-scale and multi-scale simulations. Here we propose to train a high-profile PhD student in the area of hybrid organic-inorganic interfaces by combining our expertise with different simulation methods and HPC resources. The major targets will be: (1) a thorough computational study of the behavior of ILs in contact with layered di-chalcogenides. During this stage, the applicant will be trained to become familiar with advanced HPC methods and to acquire the skills needed. (2) Performing large-scale modelling of realistic hybrid interfaces bridging size and time scales beyond conventional methods. To this aim, density-functional-theory based quantum and hybrid quantum mechanics /molecular mechanics methods will be used to achieve predictive power for quantities related to the experimental counterparts. This is the most ambitious part of the PhD project since it will imply the acquisition of mixed classical/quantum simulations techniques for multi-scale approaches, empowered by free energy sampling techniques, designed to overcome the intrinsic time and size limitations of standard approaches.

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.

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

Appointment: The starting date for the Ph.D. position will be 01/10/2019 and the position is intended for three years.

Application Deadline: 01/06/2019 23:00 - Europe/Brussels

Further information available at: https://euraxess.ec.europa.eu/jobs/404218 

Contact Information:

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]