B.A. (2006) Reed College
Ph.D. (2012) UC Berkeley
Postdoc (2015) Livermore National Lab
Research Areas: Materials and Computational Chemistry
The Adelstein Research group seeks to understand and improve materials for electrochemical technologies, with a focus on Li-ion batteries. We study atomic-scale processes, such as diffusion, in battery materials, using first-principles (quantum mechanics) simulations. We run simulations on our 188 core computer-cluster and write Python-scripts to perform “big-data” analyses on our results. Currently, we are using molecular-dynamics simulations to identify the drivers of ionic-conductivity in the electrolyte component of the battery. Catastrophic failures in commercially available batteries are due to dendrite growth of Li across the liquid or polymer electrolyte, creating a Li-wire that shorts the battery. All solid state batteries, with a solid electrolyte, help protect against battery shorts, but solid superionic electrolytes with extraordinary Li-conductivity are still needed. Understanding ionic conductivity insulating materials used for many energy applications is a grand-challenge question in the field, the realization of which will revolutionize the energy market.
1. N. Adelstein, B.C. Wood, “Role of dynamically frustrated bond disorder in a Li+ superionic solid electrolyte" Chemistry of Materials 28 (20), 7218-7231 (2016) DOI: 10.1021/acs.chemmater.6b00790.
2. N. Adelstein, C.S. Olson, V. Lordi, “Hole traps in sodium silicate: first-principles calculations of the mobility edge" Journal of Non-Crystalline Solids 430 9-15 (2015).
3. N. Adelstein, J.B. Neaton, M. Asta, L.C. De Jonghe, “Density functional theory based calculation of small-polaron mobility in hematite" Physical Review B 89 245115 (2014).
4. N.Adelstein, J.B.Neaton, M.Asta, L.C.DeJonghe, “First-principles studies of proton-Ba interactions in doped LaPO4” Journal of Materials Chemistry 22 (9), 3758-3563 (2012).
5. N. Adelstein, B.S. Mun, H.L. Ray, P.N. Ross, J.B. Neaton, L.C. De Jonghe, “Electronic Structure and Properties of Cerium Orthophosphate: Theory and Experiment" Physical Review B 83 205104 (2011).