Pacific Northwest National Laboratory Jobs

Job Information

Pacific Northwest National Laboratory Post Doctorate RA - Interfacial Sciences & Simulation in RICHLAND, Washington

Organization and Job ID

Job ID: 309742

Directorate: Earth & Biological Sciences

Division: Environmental Molecular Sciences

Group: Interfacial Sciences & Simulation

Job Description

Pacific Northwest National Laboratory has one opening for a computational/theoretical chemistry postdoctoral scholar. The project involves modeling and simulation of free radical reaction processes in condensed, complex organic phases and at interfaces. The postdoc will utilize quantum chemistry and classical molecular dynamics tools to shed light on the free radical reactions of prospective fuel molecules leading to radical-induced reactions and the formation of undesirable deposits. The scope of the research is intended to be of general and fundamental interest, extending to the investigation of similar radical-induced processes. Research tasks will involve calculation of reaction thermokinetics parameters for global kinetics modeling and fitting, and application of force-field parameters for molecular dynamics simulations at various stages of condensed phase radical reactions. Postdocs will have the opportunity to closely interact with experimental collaborators.

In particular:

  • Apply quantum chemistry methods to the calculation of thermokinetics parameters and force-field (nonreactive and reactive) fitting.

  • Apply molecular dynamics methods to the simulation of oxidative addition occurring in complex organic mixtures.

  • Build a database of thermokinetics parameters for subsequent global kinetics modeling.

  • As part of an interdisciplinary team, contribute to the execution of quantum chemistry simulations on state-of-the-art parallel platforms.

  • Publish results in peer reviewed journals and make presentations at conferences.

Minimum Qualifications

Candidates must have received a PhD within the past five years (60 months) or within the next 8 months from an accredited college or university.

Preferred Qualifications

  • Demonstrated experience with running state-of-the-art quantum chemistry packages (e.g., NWChem) and classical molecular dynamics packages (e.g., LAMMPS, Gromacs)

  • Demonstrated experience with scientific programming (Fortran, Python, C/C++, MatLab)

  • Preferred to have experience with global chemical kinetics modeling (e.g., CHEMKIN).

  • Demonstrated ability to work independently and with minimum supervision.

  • Ability to adapt to new requirements for projects and be flexible enough to learn new areas of research as needed.

  • Ability to work effectively as a part of a team in a multi-disciplinary environment and interact with people with a variety of expertise.

  • Excellent written and verbal communication skills.


PhD in chemistry, materials science, physics or related field.

Organic chemistry, polymer science expertise desirable.

Equal Employment Opportunity

Battelle Memorial Institute (BMI) at Pacific Northwest National Laboratory (PNNL) is an Affirmative Action/Equal Opportunity Employer and supports diversity in the workplace. All employment decisions are made without regard to race, color, religion, sex, national origin, age, disability, veteran status, marital or family status, sexual orientation, gender identity, or genetic information. All BMI staff must be able to demonstrate the legal right to work in the United States. BMI is an E-Verify employer. Learn more at

Directorate: Earth & Biological Sciences

Job Category: Post-Graduates and Post-Docs

Group: Interfacial Sci's & Simulation

Opening Date: 2019-08-27

Closing Date: 2019-09-25