Theoretical Modeling of Sensing Materials for Autonomous Lab Development

Oak Ridge Institute for Science and Education; Pittsburgh (Allegheny County); On-site; USD 83,000 - 99,000; Full time

Benefits offered by this job

Stipend provided

Mentorship by NETL researchers

Job summary

Oak Ridge Institute for Science and Education (ORISE) is offering a post-doctoral research fellowship hosted at the National Energy Technology Laboratory (NETL) in Pittsburgh. The project focuses on developing an Autonomous Lab for Sensing Materials, combining AI/ML with automated experimentation under the guidance of Yuhua Duan.

Selected candidates will advance atomistic simulations, ML techniques, and data-driven approaches for sensing materials discovery, while honing oral and written

Qualifications

• PhD in Physics or Chemistry.
• Experience with computational physics, chemistry, and materials science.
• Experience with density functional theory and ML simulations.
• Familiarity with VASP, CP2K, Gaussian, Scikit-learn, TensorFlow, SciML, etc., and database development.

Responsibilities

• Engage in autonomous lab for sensing materials development under NETL/RIC mentorship.
• Develop AI/ML approaches for sensing materials database development and analysis.
• Prepare technical reports and presentations of research findings.

Skills

Computational physics

Density functional theory

ML simulations

Materials science

Education

PhD in Physics or Chemistry

Tools

VASP

CP2K

Gaussian

Scikit-learn

TensorFlow

SciML

Job description

Organization

National Energy Technology Laboratory (NETL)

Reference Code

NETL-Postdoc-2026-Duan

Description

The National Energy Technology Laboratory's (NETL's) record of success has been built on understanding the future of energy and the technologies required to make that future possible. We’ve long touted our success in developing the technologies that took on acid rain in the 1970s and mercury in the early 2000s.

Program Goals

The NETL Postdoctoral Research Fellowship Program (Postdoc) is a high-intensity program designed to identify recent Doctoral graduates of high promise and to foster advanced skill development. It allows the postdoc to systematically outline career goals and helps provide the means of achieving these goals. NETL principal investigators and leads serve as mentors to postdoctoral participants during the program. This interaction affords the postdoc a unique opportunity to develop critical skills needed to become an independent professional.

The program goals include providing the opportunity to participants to:

• Develop skills and knowledge in their field of study
• Engage with new areas of basic and applied research
• Network with world-class scientists
• Exchange ideas and skills with the Laboratory community
• Use state-of-the-art equipment
• Contribute to answers for today's pressing scientific questions
• Collaborate with the broader scientific and technical communities

Project Details

Through the Oak Ridge Institute for Science and Education (ORISE), this posting seeks a post-Doctoral researcher to engage in projects with the Research Innovation Center (RIC) at the National Energy Technology Laboratory (NETL) in the area of Autonomous Lab for Sensing Materials Development under the mentorship of Yuhua Duan. This project will be hosted at the NETL Pittsburgh, PA campus.

Although material modeling with artificial Intelligence/machine learning (AI/ML) applications and experimental instrumental measurements have been advanced significantly in sensing technology development, the synthesis, testing and characterization in current research labs still require human operation and take a long time for relatively repetitive steps to validate findings from theoretical calculations. Autonomous labs or self-driving laboratories can combine AI and automatic robotic operation to intelligently conduct experiments and accelerate sensing materials discovery and development. By leveraging NETL existing and strong competencies, the objective of the overarching project is to develop an Autonomous Lab for Sensing Materials.

The learning objectives for this project are: (1) use atomistic simulation software and AI/ML techniques on sensing materials database development, (2) analyze the modeling results, and (3) learn oral and writing skills for preparing technical reports and giving scientific presentations.

Stipend

• Post-Doctoral stipend is $8126 per month.

Program Requirements

To document the effectiveness of the program, participants are required to submit a pre-appointment and post-appointment survey, as well as a reflection on their appointment experience when they renew or end their appointment. The reflection should summarize their project(s), additional activities, and overall experience. Details are provided as the appointment end date approaches.

Participants may also have the opportunity to contribute to manuscripts, journal articles, book chapters, conference presentations, posters, patents, and other publications as a part of their appointment. Such achievements should also be reported to ORISE; additional details are provided after an offer has been accepted.

The National Energy Technology Laboratory (NETL), part of the U.S. Department of Energy (DOE) national laboratory system, is owned and operated by the DOE. NETL supports the DOE mission to advance the energy security of the United States. This is an educational opportunity offered by NETL and administered by the Oak Ridge Institute for Science and Education. Participants in the program are not considered employees of NETL, DOE, the program administrator, or any other office or agency.

Qualifications

• PhD in Physics or Chemistry
• Experience with computational physics, chemistry, and materials science.
• Research experience involving density functional theory and ML simulations and is
• Familiarity with software packages such VASP, CP2K, Gaussian, Scikit-learn, TensorFlow, SciML, etc., as well as database development.

It is recognized that not all applicants will have knowledge and experience in all of these areas. This opportunity will provide exposure to/interaction with technical experts in several of these areas.

To Be Eligible, You Must Either

• have received a Doctoral degree within the last five years or be currently enrolled in a Doctoral degree program and complete the degree prior to the appointment start date.

Point of Contact

Jordan

Eligibility Requirements

• Citizenship: U.S. Citizen Only
• Degree: Doctoral Degree received within the last 60 months or currently pursuing.
• Discipline(s):
  • Business (
    • Accounting
    • Business Administration
    • Business Management
    • Finance
    • Human Resources
    • International Business
    • Logistics
    • Management
    • Marketing
    • MIS or Business Statistics
    • Project Management
    )
  • Chemistry and Materials Sciences (12 )
  • Communications and Graphics Design (6 )
  • Computer, Information, and Data Sciences (17 )
  • Earth and Geosciences (21 )
  • Engineering (29 )
  • Environmental and Marine Sciences (14 )
  • Life Health and Medical Sciences (51 )
  • Mathematics and Statistics (11 )
  • Other Non-Science & Engineering (13 )
  • Physics (16 )
  • Science & Engineering-related (2 )
  • Social and Behavioral Sciences (30 )
• Age: Must be 18 years of age

Affirmation

I certify that I attend or attended a regionally accredited college or university and:

• Have an earned a Doctoral degree no more than five years before the date of application.

OR

• Will receive a Doctoral degree by the appointment start date.