Title: Postdoctoral Research Associate in Theory and Computations of Functional Interfacial Chemistry 

To Apply: In order to be considered, job seekers must submit an application at http://www.ornl.gov/careers. A direct link for the application is also here: http://bit.ly/2kOVNDc

Purpose:  We are looking for a Postdoctoral Research Associate to support our Nanomaterials Theory Group. In this role, you'll conduct research on the theory and modeling of heterogeneous catalysis for energy storage and conversion technologies, work alongside our team of dedicated and interdisciplinary researchers, and have the opportunity to share your results with the scientific community. You'll also be collaborating with experimental groups that are applying neutron scattering methods and electron microscopy techniques. The position resides in the Center for Nanophase Materials Science (CNMS) of the Physical Sciences Directorate at the Oak Ridge National Laboratory (ORNL).

Overview:  The overall scope of this project is to build a theoretical and computational framework that will enable multi-scale simulations of interfacial catalytic systems. This will involve combining ab initio density functional theory (DFT)-based high-throughput calculations and mean-field micro-kinetic simulations with force-field based reactive molecular-dynamics and kinetic monte-carlo approaches, taking explicitly into account dynamic chemical reactivity, including adsorbate-adsorbate interactions and other spatio-/temporal-cooperative effects. Feedback between modeling and our operando 4D scanning transmission electron microscopy experiments will be used both to validate predictions, as well as guide simulations. The overarching goal is to improve our understanding and predictive capability of heterogeneous electro-catalysis by incorporating dynamic chemical reactivity in a multi-scale simulation approach. This project includes close collaboration of theory with neutron scattering at the Spallation Neutron Source (SNS) and operando 4D scanning transmission electron microscopy experiments on select catalytic systems.

Major Duties/Responsibilities: 
• Build atomistic models of different catalytic surfaces/interfaces of interest and perform high-throughput ab initio DFT-based calculations to compute their stability and identify reaction pathways
• Use computed DFT-based energies to build mean-field microkinetic models to determine turn-over-frequencies, reactivity, and selectivity for a given reaction.
• Build a computational framework to bridge DFT- and microkinetic models with kinetic monte-carlo simulations and/or force-field based molecular dynamics simulations to understand influence of dynamic chemical reactivity under operating conditions on the overall performance of the catalyst
• Work with others to maintain a high level of scientific productivity
• Validate theoretical approaches by working closely with experimental groups
• Contribute to the production of research proposals
• Present and report research results and publish scientific results in key peer-reviewed journals in a timely manner
• Ensure compliance with environment, safety, health and quality program requirements
• Maintain strong commitment to the implementation and perpetuation of values and ethics

Basic Qualifications: 
• A PhD in physics, material science, chemical engineering, or a closely related field completed within the last five years
• Experience in applying electronic structure methods to study materials

Preferred Qualifications:
• Excellent written and oral communication skills and the ability to communicate in English to an international scientific audience
• Motivated and safety conscious
• Strong record of productive and creative research proven by publications in peer-reviewed journals and presentations at scientific conferences
• Capable of creative research with minimal supervision and the ability to work collaboratively in a team environment and interact effectively with a broad range of colleagues
• Strong background in materials science, condensed matter physics, and theory and computations in catalysis.
• Experience with materials modeling, especially using molecular-dynamics or ab initio DFT methods, kinetic Monte Carlo techniques and demonstrated interest in high throughput computing and coding in Python

Other Information:
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 up to 12 months. Initial appointments and extensions are subject to performance and availability of funding.

Please provide a list of publications when applying for this position. Three letters of reference are required and can be uploaded to your profile or emailed directly to [email protected]. Please include the title of the position in the subject line.

ORNL is an equal opportunity employer. All qualified applicants, including individuals with disabilities and protected veterans, are encouraged to apply.

To Apply: In order to be considered, job seekers must submit an application at http://www.ornl.gov/careers. A direct link for the application is also here: http://bit.ly/2kOVNDc