Missions

The postdoctoral researcher will focus on simulating nanoalloy structures to create a database for materials characterization. The main tasks include running molecular dynamics and Monte Carlo simulations to model nanoalloys under various thermodynamic and experimental conditions, parametrizing interatomic potentials, and incorporating substrate interactions to align with synthesis scenarios.

The researcher will design and execute simulation workflows, manage computational tasks on high-performance computing platforms, and compile a standardized database following FAIR (Findable, Accessible, Interoperable, Reusable) principles. This database will support machine learning applications for analyzing electron microscopy images of nanoalloys.

Activités

Model interactions between nanoalloys and carbon substrates to reflect experimental conditions, incorporating substrate effects using a combination of TB-SMA and Tersoff potentials.
Perform atomistic simulations (molecular dynamics and Monte Carlo) to generate diverse and realistic structural configurations of nanoalloys.
Set up and manage computational pipelines to generate realistic electron microscopy images (HRTEM and STEM-HAADF) from atomistic simulations.
Create, organize, and manage large datasets (simulated structures and corresponding images) needed for training and validating deep learning (DL) models.
Work closely with members of the ICMN nanostructures group or external collaborators.
Communicate research progress and results through regular reports, participation in group meetings and seminars, writing scientific articles for peer-reviewed journals, and presentations at national/international conferences.

Compétences

Expertise in molecular dynamics and Monte Carlo simulations (expert proficiency required).
Strong understanding of interatomic potentials, particularly strong bond methods (advanced proficiency required).
Experience or familiarity with electron microscopy image simulation methods, such as multi-layer techniques (preferred/an asset, intermediate level).
Proficiency in Python for scripting, data analysis, and automation (advanced proficiency required).

Contexte de travail

ICMN UMR 7374 (Interfaces, Confinement, Materials and Nanostructures) is a joint research laboratory of the University of Orléans and the CNRS Institute of Physics (INP), with the Institute of Chemistry as a secondary affiliation, specializing in innovative materials.

The activities of ICMN are at the crossroads of physics and chemistry. They concern the study of nanostructured materials and confined media where the large proportion of interfaces and the finite amount of matter lead to remarkable properties. The systems studied share the common feature of exhibiting heterogeneities at the nanometric scale and are most often organized at different size scales. They present a great diversity of forms (nanoparticles, porous media, confined fluids, colloids, multimaterials, self-organized media) and compositions (carbon, metal alloys, oxides, clays, polymers).

The laboratory develops and characterizes these materials, seeking to understand and control their architecture (structure, organization, nanostructuring, porosity) and their surface/interface physico-chemistry (functionalization, topography) in order to modulate or optimize their properties. The heterogeneous and complex structure of the studied media requires the development of approaches targeting intermediate scales of matter, between the nanometer and the micrometer, using both experimental tools for synthesis and characterization, often in situ or even operando (laboratory and Synchrotron), and modeling tools (Monte Carlo, molecular and Brownian dynamics, machine learning), allowing, as often as possible, spatially and temporally resolved investigation in a real or controlled environment.

The project falls within the "Nanostructures Axis".

Contraintes et risques

Computer work