Postdoctoral Appointee - Computational Research for Selective Interface Reactions

Argonne National Laboratory

Lemont, USA

Job posting number: #7195477 (Ref:416864)

Posted: November 22, 2023

Job Description

The Chemical Sciences and Engineering Division is seeking applicants for a postdoctoral appointee who will conduct computational research in Selective Interface Reactions (e.g., atomic layer deposition (ALD). The project involves performing quantum mechanical calculations (e.g., first principles density functional theory (DFT)) to identify the structures and to understand the complex mechanisms of molecular reactions occurring at the surface of various materials.

In addition, computational fluid dynamics (CFD) simulations combined with microkinetic modeling will be carried out to study the heat transfer of the reaction process. This research is closely aligned with the corresponding experimental studies.

Position Requirements

  • Comprehensive understanding of quantum mechanics and electronic structure theory is critical

  • Experience with CFD and microkinetic modeling is critical

  • Considerable computational expertise in using quantum mechanical methods to calculate reaction mechanisms and kinetics in heterogeneous systems is essential

  • Ability to program in C++ and Python languages would be an asset

  • Considerable skill in written and oral communication is a requirement

  • This level of knowledge is typically achieved through a formal education in physical chemistry, inorganic chemistry, computational materials science, or chemical engineering at the Ph.D. degree level with zero to three years of experience or equivalent in the scientific application of this knowledge and computational research experience

Job Family

Postdoctoral Family

Job Profile

Postdoctoral Appointee

Worker Type

Long-Term (Fixed Term)

Time Type

Full time

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