Postdoc: MLIPs for Ion Binding & Interfacial Chemistry

Oak Ridge National Laboratory; Oak Ridge (TN); On-site; USD 65,000 - 90,000; Full time

Job summary

Oak Ridge National Laboratory (ORNL) seeks a Postdoctoral Research Associate focused on developing and applying machine learning interatomic potentials (MLIPs) and free energy methods to ion separations and energy-related processes. The role involves MD simulations with MLIPs and collaboration across theory, spectroscopy, synthesis, and separations.

You will work in the Chemical Separations Group to advance understanding of ions binding, transfer across interfaces, and the design of chelating

Qualifications

• PhD in theoretical or computational chemistry completed within the last 5 years.
• Experience with density functional theory (DFT) and/or molecular dynamics (MD) simulations using ab initio and machine learning potentials.
• Experience in employing advanced statistical mechanics methods for simulations of materials.

Responsibilities

• Develop, fine-tune, validate, and deploy MLIPs, including MACE or related architectures for ions and ligands in single and two-phase separation systems.
• Conduct molecular dynamics with MLIPs using LAMMPS, OpenMM, or comparable software to study thermodynamics and structure of binding and separation.
• Calculate ion solvation, ligand binding, and complexation free energies using thermodynamic integration and related methods.
• Investigate ion transport and proton transfer at liquid interfaces; relate interfacial structure to transfer free energies.
• Present and publish research results in peer-reviewed journals in a timely manner.

Skills

DFT methods

MD simulations

Machine learning potentials

Ab initio calculations

Statistical mechanics

Education

PhD in theoretical/computational chemistry

Tools

VASP

Gaussian

Orca

LAMMPS

OpenMM

CP2K

Psi4

Job description

Oak Ridge National Laboratory (ORNL) seeks a Postdoctoral Research Associate focused on developing and applying machine learning interatomic potentials (MLIPs) and free energy methods to ion separations and energy-related processes. The role involves MD simulations with MLIPs and collaboration across theory, spectroscopy, synthesis, and separations.

You will work in the Chemical Separations Group to advance understanding of ions binding, transfer across interfaces, and the design of chelating