Postdoc: MLIPs for Ion Binding & Interfacial Thermodynamics

UT-Battelle; Oak Ridge (TN); On-site; USD 70,000 - 100,000; Full time

Benefits offered by this job

Health insurance

Retirement plan

Vacation and holidays

Relocation assistance

Educational assistance

Job summary

UT-Battelle at Oak Ridge National Laboratory seeks a Postdoctoral Research Associate to develop and apply machine-learning interatomic potentials and free energy methods to ion separations and interfacial chemistry. The role sits in the Chemical Separations Group and involves MD simulations and collaboration across theory, spectroscopy, and synthesis.

You will build MLIPs (MACE and related models), run simulations with LAMMPS/OpenMM, and compute solvation and binding free energies, guiding

Qualifications

• PhD in theoretical or computational chemistry completed within the last 5 years.
• Experience with DFT (VASP, Gaussian, Orca) and/or MD using ab initio and MLIPs (LAMMPS, OpenMM, CP2K, Psi4).
• Experience employing advanced statistical mechanics methods for simulations of materials (e.g., thermodynamic integration).
• Experience with MACE or related equivariant MLIPs, foundation models, transfer learning, fine-tuning, or active learning (preferred).
• Background in molecular simulations of ions in liquids, including long-range electrostatics and polarization (preferred).
• Ability to compute free energies by thermodynamic integration, free energy perturbation, MBAR, umbrella sampling (preferred).
• Proficiency with electronic structure methods and running parallel calculations on HPC systems (preferred).
• Excellent record of publications in peer‑reviewed journals (preferred).
• Excellent written and oral communication skills (preferred).

Responsibilities

• Develop, calibrate, validate, and deploy MLIPs for ions and ligands in single and two-phase separation systems.
• Conduct MD with MLIPs using LAMMPS, OpenMM or comparable software to study thermodynamics and structure of separations.
• Calculate ion solvation, ligand binding, and complexation free energies using thermodynamic integration and related methods.
• Investigate ion transport and proton transfer at liquid interfaces and relate interfacial structure to free energies.
• Plan and conduct simulations independently and collaborate with experimentalists to interpret results.
• Present and publish research results in peer‑reviewed journals in a timely manner.
• Align work with ORNL core values of Impact, Integrity, Teamwork, Safety, and Service.

Skills

MLIPs

MD simulations

Thermodynamic integration

Statistical mechanics

Education

PhD in theoretical/computational chemistry

Tools

VASP

Gaussian

Orca

LAMMPS

OpenMM

CP2K

Psi4

Job description

UT-Battelle at Oak Ridge National Laboratory seeks a Postdoctoral Research Associate to develop and apply machine-learning interatomic potentials and free energy methods to ion separations and interfacial chemistry. The role sits in the Chemical Separations Group and involves MD simulations and collaboration across theory, spectroscopy, and synthesis.

You will build MLIPs (MACE and related models), run simulations with LAMMPS/OpenMM, and compute solvation and binding free energies, guiding