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PhD Position on the Stability of Protection Lay ... (No replies)
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A PhD position at IFP Energies nouvelles is open on the understanding of corrosion of stainless steel that is in contact with supercritical CO2 which in turn may contain (traces of) acid gazes like SOx, NOx, and H2S. The goal is to develop a model that is capable of predicting the (thermodynamic) stability of the steel as a function of temperature and pressure. With the aid of a multi-scale molecular modeling approach better insights in the main chemical reaction, together with the associated reaction mechanisms, are anticipated to be obtained. Quantum mechanical DFT calculations using periodic boundary conditions will be used to help to parametrize the reactive force field ReaxFF. With the latter, longer simulation times and larger systems can be modeled to observe the reactions responsible for the attack of the passive layer that protects the iron. The use of a kinetic Monte-Carlo model can be envisaged according to the progress made in this study. This kMC model could then also help to yield insights in the ability of the protective layer to its auto repair.
Gross monthly salary: first year: 2245 €, second year: 2430 €, and third year 2580 €.
Keywords: Corrosion, molecular modeling, DFT, reactive force field.
Academic supervisor
Dr. DIAWARA, Boubakar: IRCP, « Interfaces, Electrochimie et Energie » group, Ecole Nationale Supérieure de Chimie de Paris
Doctoral School
Ecole Doctorale de Chimie Physique et Chimie Analytique Paris 6, http://www.ifd.upmc.fr/fr/le-doctorat-a-l-upmc/les-ecoles-doctorales/chimie-physique-et-chimie-analytique-de-paris-centre-ed-388.html
IFPEN supervisor
Dr. DE BRUIN Theo: Department of Thermodynamics and Molecular Modeling, theodorus.de-bruin*at*ifpen.fr
PhD location
Applied Chemistry and Physical Chemistry Division, Rueil-Malmaison, France
Duration and start date
3 years, starting preferably on October 1, 2017
Employer
IFP Energies nouvelles, Rueil-Malmaison, France
Academic requirements
University Master degree in physical chemistry
Language requirements
Fluency in French or English, willingness to learn French
Other requirements
Quantum chemistry, molecular modeling, Linux
For more information or to submit your application, see theses.ifpen.fr or theodorus.de-bruin*at*ifpen.fr
About IFP Energies nouvelles
IFP Energies nouvelles is a French public-sector research, innovation and training center. Its mission is to develop efficient, economical, clean and sustainable technologies in the fields of energy, transport and the environment. For more information, see http://www.ifpen.fr.
IFPEN offers a stimulating research environment, with access to first in class laboratory infrastructures and computing facilities. IFPEN offers competitive salary and benefits packages. All PhD students have access to dedicated seminars and training sessions.