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Postdoctoral Research Associate - Atomic-Scale Simulation

Date: Sep 16, 2022

Location: Oak Ridge, TN, US, 37830

Company: Oak Ridge National Laboratory

Requisition Id 8846 


Oak Ridge National Laboratory is the largest US Department of Energy science and energy laboratory, conducting basic and applied research to deliver transformative solutions to compelling problems in energy and security.


The Geochemistry and Interfacial Sciences Group in the Chemical Sciences Division (CSD), Physical Sciences Directorate (PSD) at Oak Ridge National Laboratory (ORNL) invites outstanding applications for a postdoctoral research associate to simulate mineral hydroxylation and carbonation reactions using atomic-scale simulations.


As a postdoc, you will utilize high performance computing and rare event methods to work with a team of scientists in CSD to model chemical reactions important for direct air capture of CO2 using mineral looping. That mechanistic information will be incorporated into process-based models that can describe rates and locales of precipitation.


Major Duties/Responsibilities

Conduct independent research using atomic-scale simulation with rare event methods to understand hydroxylation and carbonation reactions in aqueous solution and at mineral-water interfaces

Collaborate with ORNL researchers on the design and execution of experiments to measure the effects of complex aqueous solutions on mineral hydroxylation and carbonation

Present and report research results and publish scientific findings in peer-reviewed journals in a timely manner

Ensure compliance with environmental, safety, health, and quality program requirements

Maintain strong commitment to the implementation and perpetuation of values and ethics


Basic Qualifications: 

  • A PhD in Physical Sciences, such as Geochemistry, Chemistry, Geology, Materials Science, or related disciplines completed within the last 5 years
  • Strong background in atomic-scale simulation


Preferred Qualifications:

  • Experience using AIMD, DFTB, MD with rare event methods (meta dynamics, umbrella sampling, replica exchange, etc.)
  • Experience with simulating reactions, such as proton transfer, in aqueous solutions and at solid-water interfaces
  • Excellent written and oral communication skills and the ability to communicate in English to an international scientific audience
  • Excellent record of productive and creative research demonstrated by publications in peer-reviewed journals
  • The abilities to be a self-starter, to work independently and to participate creatively in a collaborative team effort


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


Please submit three letters of reference when applying to this position. You can upload these directly to your application or have them sent to with the position title and number referenced in the subject line.


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  • Under the My Documents section, select Add a Document


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 for up to 24 months with the potential for extension. Initial appointments and extensions are subject to performance and the availability of funding.


Moving can be overwhelming and expensive. UT-Battelle offers a generous relocation package to ease the transition process. Domestic and international relocation assistance is available for certain positions. If invited to interview, be sure to ask your Recruiter (Talent Acquisition Partner) for details.

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This position will remain open for a minimum of 5 days after which it will close when a qualified candidate is identified and/or hired.

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

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