Postdoctoral Position in ML-MD Simulation: Ionic Transport and Precise Hydration Control in Sub-Nanometer hBN Channels (M/F)
New
- Researcher in FTC
- 12 months
- Doctorate
This offer is available in English version
This offer is open to people with a document recognizing their status as a disabled worker.
Offer at a glance
The Unit
Laboratoire de physique de l'ENS
Contract Type
Researcher in FTC
Working hHours
Full Time
Workplace
75005 PARIS 05
Contract Duration
12 months
Date of Hire
02/11/2026
Remuneration
between 3131 et 3570 euros gross between 1 or 2 years of experiennce
Apply Application Deadline : 29 September 2026 23:59
Job Description
Missions
Postdoctoral Position Proposal
This project aims to study, through numerical simulations, the transport of ions and water in sub-nanometer hexagonal boron nitride (hBN) channels using an ML-MD approach with DFT-accurate MACE potentials. A central methodological focus will be the precise determination of the number of confined water molecules, addressed through two parallel strategies: connecting the channel to a fixed-pressure reservoir, and the mobile pistons approach proposed by R. Netz's group in FU, Berlin. The established water content will serve as the basis for analyzing LiCl concentration in the channels relative to the reservoir, followed by studying the influence of OH⁻ adsorption at basic pH on ionic transport.
Activity
The activities will include developing and validating MACE potentials for hBN/water/Li⁺/Cl⁻/OH⁻ systems, implementing and critically comparing the two water molecule control protocols (fixed-pressure reservoir and mobile pistons in NVT ensemble), systematically studying LiCl concentration in the channels, and analyzing the effect of OH⁻ adsorption at basic pH on ionic selectivity and mobility.
Your Profil
Skills
The candidate must have expertise in molecular dynamics (LAMMPS, GROMACS, or ASE), machine learning potentials (MACE), DFT calculations (VASP), programming (Python, PyTorch), and knowledge of nanofluidics, statistical thermodynamics, and data analysis.
Your Work Environment
The postdoctoral researcher will be integrated into our CNRS team (@ LPENS éq. Micromégas) with access to HPC resources and DFT databases, and may collaborate with experimental groups to validate numerical predictions.
Constraints and risks
The main challenges include the high computational cost of ML-MD simulations, validating MACE potentials for these specific systems, and the complexity of modeling OH⁻ adsorption at basic pH. Achieving channel/reservoir equilibrium convergence remains particularly demanding, even with a MACE potential: this is precisely why the mobile pistons approach is developed in parallel, with the comparison of both methods providing a consistency test for the number of confined water molecules. These difficulties will be addressed through resource optimization, systematic benchmarks against DFT calculations, and realistic surface models.
Compensation and benefits
Compensation
between 3131 et 3570 euros gross between 1 or 2 years of experiennce
Annual leave and RTT
44 jours
Remote Working practice and compensation
Pratique et indemnisation du TT
Transport
Prise en charge à 75% du coût et forfait mobilité durable jusqu’à 300€
About the offer
| Offer reference | UMR8023-MARBOC-002 |
|---|---|
| CN Section(s) / Research Area | Physical chemistry, theoretical and analytic |
About the CNRS
The CNRS is a major player in fundamental research on a global scale. The CNRS is the only French organization active in all scientific fields. Its unique position as a multi-specialist allows it to bring together different disciplines to address the most important challenges of the contemporary world, in connection with the actors of change.
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