Computational Chemical Modeling Postdoctoral Research Associate

Computational Chemical Modeling Postdoctoral Research Associate

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Idaho National Laboratory (INL) is seeking a well qualified Postdoctoral Research Associate for a Computational Thermo‑Chemistry and Chemical Modeling position. This position requires domain expertise in one or more of the following areas:
thermodynamics, chemical speciation modeling, electrochemistry, high‑temperature chemistry, and computational method development
. A strong theoretical background in aspects of equilibrium thermodynamics, Gibbs energy minimization, reaction kinetics, and numerical optimization is highly beneficial.

You will apply this expertise to large‑scale thermo‑chemical modeling challenges relevant to advanced nuclear technologies, including molten salt reactor speciation, chemical processing for critical materials, and corrosion‑related chemistry
. The position will involve work in the MOOSE ecosystem
, including development of new capabilities for Gibbs energy minimization acceleration, multiphysics coupling between thermochemical models and neutronics/CFD/corrosion simulations, and integration of thermodynamic databases with mesoscale corrosion models
.

• Complete DOE‑sponsored program work scope.
• Write scientific manuscripts for peer‑reviewed journals.
• Present results at national and international conferences.
• Deliver reports to DOE sponsors and contribute to proposals.

• Thermodynamics and Chemical Speciation
  • Equilibrium thermodynamics for complex multicomponent systems.
  • Gibbs energy minimization formulations and algorithms (global/local optimization, convexity considerations, stability criteria).
  • Reaction equilibria, redox chemistry, electrochemistry, and activity models for molten salts or other high‑temperature media.
• Computational Method Development
  • Numerical methods for robust, accelerated minimization (e.g., Newton‑based schemes, gradient‑based optimization, homotopy/continuation approaches, constraint handling), GPU‑based optimization.
  • Efficient treatment of phase stability, phase transitions, and multi‐phase equilibria.
  • Algorithmic coupling of thermodynamics with transport, kinetics, or irradiation effects.
• Multiphysics Simulation & Coupling
  • Coupling thermochemical calculations with neutronics, fluid dynamics, structural integrity, and corrosion models.
  • Experience with frameworks for large‑scale multiphysics simulation; familiarity with MOOSE is preferred.
  • Understanding of data structures and interfaces needed to link thermodynamic databases (e.g., CALPHAD‑style data) to mesoscale or continuum models.
• Software Engineering for Scientific Computing
  • Strong C++ programming skills (required).
  • Experience developing numerical algorithms in large‑scale, open‑source scientific codes (MOOSE experience is a plus).
  • Proficiency with Python, git, Linux/macOS environments, and LaTeX is preferred.

• Ph.D. in Nuclear Engineering, Materials Science, Chemical Engineering, Chemistry, or a related field.
• Ph.D. completion by commencement of appointment and within the previous five years.
• Ability to communicate technical results clearly in oral presentations and written reports.
• Track record of producing high‑quality, peer‑reviewed journal publications.
• Experience contributing to the development of new research directions and proposals.
• Ability to work effectively within an interdisciplinary team spanning chemistry, materials science, nuclear engineering, and computational science.
• Initiative in innovative R&D projects addressing complex national‑scale challenges in advanced nuclear energy and critical materials processing.

The pay range for this position is $ annually. Compensation decisions are determined using factors such as education, relevant experience, and other credentials.

While performing the duties, the employee is frequently required to stand, walk, sit, stoop, kneel, bend, use hands to handle materials, manipulate tools, keyboard and type, and…