Postdoctoral Research Associate - Computational Chemist

Oak Ridge, Tennessee
Apr 21, 2021
May 21, 2021
Field of specialization
Computers / Computational / Informatics
Work Function
Job Type


We are seeking a Postdoctoral Research Associate – Computational Chemist, who will focus on applying computational methods to understand structural, thermodynamic, and kinetic factors controlling the efficiency and selectivity of ion separation and identify functional groups and molecular structures that can inhibit silica polymerization characterize for use in wastewater and brine management. This position resides in the Chemical Separations Group of the Chemical Sciences Division, Physical Sciences Directorate (PSD) at Oak Ridge National Laboratory (ORNL). In this role, you will perform computational studies for screening and design of antiscalant additives to thermodynamically and/or kinetically stabilize the silicic acid against condensation reactions. Computational methods will primarily involve density functional theory and electronic structure calculations, and molecular dynamics simulations using ab initio and machine-learning potentials. You will also work within a multidisciplinary multi-institutional team involving specialists in theory, polymer synthesis, and experimental characterization, testing, and evaluation.


Major Duties/Responsibilities: 

  • Work with a diverse team of scientists seeking to advance scientific understanding of ion recognition and supramolecular chemistry and apply these principles for separation of ions relevant to energy and the environment
  • Conduct molecular simulations to elucidate the thermodynamic and kinetic principles that govern inhibition of silica polymerization and develop polymeric antiscalants for silica scale mitigation
  • Independently plan and conduct simulations and work with experimentalists to help interpret spectroscopic results and guide the design of synthetic antiscalants
  • Participate in project planning and execution
  • Present and report research results and publish scientific results in peer-reviewed journals in a timely manner
  • Ensure compliance with environment, safety, health, and quality program requirements
  • Maintain strong dedication to the implementation and perpetuation of


Basic Qualifications:

  • A Ph. D. in theoretical or computational chemistry or closely related field in physical chemistry or chemical physics completed within the last five years
  • Experience with electronic structure and density functional theory (DFT) calculations (e.g., Gaussian, ORCA) molecular dynamics (MD) simulations using classical or ab initio potentials (e.g., Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS), Vienna Ab inito Simulation Package (VASP), CP2K Open Source Molecular Dynamics)


Preferred Qualifications:

  • Experience or knowledge in some of the following areas: (i) transition state calculations, (ii) classical and/or ab initio molecular dynamics simulations of liquids and solids; (ii) advanced free energy simulation methods (e.g., constrained MD, Metadynamics, Umbrella sampling); (iii) training of machine-learning-based atomistic potentials; (vi) programming skills for Linux systems
  • Excellent record of productive and creative research as demonstrated by publications in peer-reviewed journals
  • Excellent written and oral communication skills
  • Motivated self-starter with the ability to work independently and to participate creatively in collaborative teams across the laboratory 
  • Ability to function well in a fast-paced research environment, set priorities to accomplish multiple tasks within deadlines, and adapt to ever changing needs


Special Requirements:

Applicants cannot have received their Ph.D. more than five years prior to the date of application and must complete all degree requirements before starting their appointment. The appointment length will be up to 24 months with the potential for extension. Initial appointments and extensions are subject to performance and availability of funding.


Three letters of reference are required and can be uploaded to your profile or emailed directly to  Please include the title of the position in the subject line.


Please provide a list of publications when applying for this position.