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Postdoctoral Research-First-principles Molecular Dynamics Studies For Fundamentals of Energy Storage Job Code: ORNL12-63-CNMS POSTED: Jul 16 Salary: Open Location: Oak Ridge, Tennessee Employer: Oak Ridge Institute for Science and Education Type: Full Time - Experienced Field of Specialization: Energy, Physical, Theoretical Work Function: Research-Applied Required Education: Doctorate ? ?

About Oak Ridge Institute for Science and Education ORNL is a multiprogram science and technology laboratory managed for the U.S. Department of Energy by UT-Battelle, LLC. Scientists and engineers at ORNL conduct basic and applied research and development to create scientific knowledge and technological solutions that strengthen the nation's leadership in key areas of science; increase the availability of clean, abundant energy; restore and protect the environment; and contribute to national security. ORNL also performs other work for the Dep....more info

The Fluid Interface Reactions, Structure and Transport (FIRST) Energy Frontier Research Center at Oak Ridge National Laboratory (http://www.ornl.gov/sci/first/index.shtml) is seeking a postdoctoral associate to work on first principles molecular dynamics calculations of the fluid-solid interface for applications including lithium ion batteries and supercapacitors. The research will involve first principles (ab initio) molecular dynamics calculations of fluid-solid interfaces with the aim of building accurate models of the static and dynamic properties of the interface region, then discovering how these properties may be modified and controlled. The research will be conducted in strong collaboration with other members of the FIRST Center in which experimental studies are integrated with theory, modeling, and simulation. This project will primarily utilize density functional based molecular dynamics, but connections with reactive (ReaxFF) and classical molecular dynamics as well as more accurate total energy methods (quantum chemistry, quantum monte carlo) will be pursued as required, particularly to make best contact with experimental structural and spectroscopy measurements conducted by FIRST Center partners. The expected outcome of this research is an improved conceptual understanding and quantitative models for several representative fluid and substrate types, with particular application to energy storage and conversion, e.g. for the solid-electrolyte interphase in lithium ion batteries. Representative publications from the FIRST EFRC can be found on the project website.

Applicants must have a Ph.D. in theoretical physics or chemistry or a closely related field. This position requires a strong computational scientist with demonstrated experience in first principles calculations. Prior experience of classical or reactive molecular dynamics will be an advantage, particularly in the realm of fluids or interfacial systems. The applicant should be a self-starter, able to work independently and able to participate creatively in refining program directions. Applicants should be capable of substantive changes to simulation codes and integrating numerous computational approaches in their research. Presentations at national meetings and publication of scientific results in peer-reviewed journals are expected. The applicant must have good oral and written communication skills in English, and be able to interact effectively with a broad range of colleagues. Applicants must have received their highest degree not more than five years prior to the date of application, and must complete all degree requirements before starting the appointment. Technical Questions For more information about this position please contact Dr. Paul R. C. Kent (kentpr@ornl.gov ) and reference the ad number listed above in the subject line. Applications will be accepted until the position is filled.

Oak Ridge Institute for Science and Education

Oak Ridge TN

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Source: http://chemistryjobs.acs.org/jobs/4845528/postdoctoral-research-first-principles-molecular-dynamics-studies-for-fundamentals-of-energy-storage

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