First-Principles Simulations of Reactive Interfaces for Energy Applications - Postdoctoral Researcher

Lawrence Livermore National Laboratory
Livermore, CA 94550

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We have multiple openings for Postdoctoral Researchers to conduct research to perform first-principles simulations of complex reactive interfaces for projects sponsored by the DOE Hydrogen and Fuel Cell Technologies Office and Vehicle Technologies Office. You will be tasked with utilizing high-performance computing systems to directly simulate interfacial chemical reactions and transport phenomena, elucidate structure-composition-property relationships, and work closely with a multidisciplinary team to develop comprehensive kinetic models based on first-principles calculations. Modeling activities will support one or more of the following focus areas within the LLNL Laboratory for Energy Applications for the Future (LEAF): (1) metal hydrides for vehicular and stationary hydrogen storage; (2) liquid organic hydrogen carriers; (3) solid-state batteries; and (4) high-temperature corrosion resistance. These positions are in the Quantum Simulations group of the Materials Science Division.

Essential Duties
- Perform large-scale quantum simulations of solid-liquid and solid-solid interfaces.
- Perform analysis of reaction products and possible kinetic pathways for interfacial reactions.
- Compute free energies and kinetic barriers for governing interfacial chemical reactions and transport processes.
- Contribute to and actively participate in the conception, design and execution of research to address defined problems.
- Pursue independent but complementary research interests and interact with a broad spectrum of scientists internally and externally to the Laboratory.
- Collaborate with scientists in a multidisciplinary team environment to accomplish research goals.
- Document research; publish papers in peer-reviewed journals, and present results within the DOE community and at conferences.
- Perform other duties as assigned.

- Recent PhD in Materials Science, Chemistry, Physics, Chemical Engineering, or related field.
- Understanding of the concepts of density functional theory and related quantum mechanical methods.
- Experience in the application of first-principles simulations to one or more of the following areas: hydrogen storage, solid-state ion transport, batteries, heterogeneous catalysis, corrosion, solid-liquid and/or solid-solid interfaces.
- Ability as an innovative theorist with a broad range of experience in ab initio codes, data acquisition, and data analysis methodologies.
- Ability to develop independent research projects through publication of peer-reviewed literature.
- Proficient verbal and written communication skills as reflected in effectivepresentations at seminars, meetings and/or teaching lectures.
- Initiative and interpersonal skills with desire and ability to work in a collaborative, multidisciplinary team environment.
Desired Qualifications
- Experience with the application of machine learning methods to problems of relevance in materials science.
- Experience with multiscale integration of first-principles calculations within kinetic models, including kinetic Monte Carlo, microkinetic models, and coarse-grained approaches.
- Experience with methods for free energy sampling, global minimization, and/or complex optimization.

Pre-Employment Drug Test: External applicant(s) selected for this position will be required to pass a post-offer, pre-employment drug test. This includes testing for use of marijuana as Federal Law applies to us as a Federal Contractor.

Security Clearance: None required.

However, if your assignment is longer than 179 days cumulatively within a calendar year, you must go through the Personal Identity Verification process. This process includes completing an online background investigation form and receiving approval of the background check. (This process does not apply to foreign nationals.)

Note: This is a two year Postdoctoral appointment with the possibility of extension to a maximum of three years. Eligible candidates are those who have been awarded a PhD at time of hire date.

About Us

Lawrence Livermore National Laboratory (LLNL), located in the San Francisco Bay Area (East Bay), is a premier applied science laboratory that is part of the National Nuclear Security Administration (NNSA) within the Department of Energy (DOE). LLNL's mission is strengthening national security by developing and applyingcutting-edge science, technology, and engineering that respond with vision, quality, integrity, and technical excellence to scientific issues of national importance. The Laboratory has a current annual budget of about $2.3 billion, employing approximately 6,900 employees.

LLNL is an affirmative action/ equal opportunity employer. All qualified applicants will receive consideration for employment without regard to race, color, religion, marital status, national origin, ancestry, sex, sexual orientation, gender identity, disability, medical condition, protected veteran status, age, citizenship, or any other characteristic protected by law.



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First-Principles Simulations of Reactive Interfaces for Energy Applications - Postdoctoral Researcher

Lawrence Livermore National Laboratory
Livermore, CA 94550

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