The theory and modeling group at the Center for Nanoscale Materials, Argonne National Laboratory, has an immediate postdoctoral opening in the area of atomistic modeling to identify novel synthesis pathways for large-area, high-quality traditional 2D materials, and self-assembly of ligand-decorated nanoparticles into monolayers. Specifically, the research will employ multi-million atom reactive molecular dynamics (RMD) simulations to gain fundamental understanding of reaction pathways, identify key variables governing the quality of as-grown 2D sheets, and computationally evaluate feasibility of various new synthesis procedures. Additionally, the research will also move beyond traditional 2D materials, and explore self-assembled monolayers of ligand-decorated nanoparticles for water purification applications. The postdoctoral researcher will have the opportunity for extensive collaborations with various experimental and computational groups at Argonne.

The applicants should have expertise in two or more of the following areas:

• Large-scale reactive molecular dynamics simulations
• Free energy calculations, Sampling methods, and chemical reaction dynamics
• Density functional theory (DFT), and electronic structure calculations
• Numerical methods and optimization (machine learning, data mining, genetic algorithms etc.)
• Coarse-grained molecular dynamics simulations
• High-performance computing

The successful candidate will have practical experience in some of the following:

Large-scale reactive molecular dynamics, umbrella sampling, adaptive biased force method, high-throughput calculations, coarse-grained molecular dynamics, numerical optimization, and strong analytical skills. Good programming abilities and knowledge of high performance computing are also required. Experience with electronic structure calculations, machine-learning methods, and big data analytics will be an added advantage. Good communication skills are also required. The project involves strong ties with experimental groups; so a proven track record of collaborations with synthesis (electrochemistry, solution based) and characterization groups will be advantageous.

The successful candidate will be offered a competitive package, commensurate with qualifications and experience. Initial appointment will be for a period of one year and will be renewable for an additional year. A PhD in chemistry, computational materials science, chemical engineering, or a related field is required. Applicants must have received their Ph.D within the last 5 years. Review of applications will begin immediately and continue until the position is filled. Interested candidates should send their CV and names of references to either Dr. Badri Narayanan ([email protected]) or Dr. Subramanian Sankaranarayanan ([email protected]).