The Joint Center for Energy Storage Research, a DOE-sponsored center, is a public/private partnership that brings together world-leading scientists, engineers, and manufacturers with an important mission: develop clean energy storage technologies for transportation and the electricity grid. The Center was established by the Department of Energy as an Energy Innovation Hub in 2012 and is led by Argonne National Laboratory. Partners include five national laboratories, ten universities, and five industrial firms. JCESR 2.0 was recently funded in 2018 for an additional five years.

Our work focuses on the use of atomistic simulations to understand and ultimately improve the behavior of electrolytes in advanced batteries. These include sparingly soluble electrolytes for lithium-sulfur batteries and stable electrolytes that can be used with multi-valent cations such as Mg2+. Dr. Yong Zhang and Michael Humbert are carrying out this research in collaboration with a number of JCESR partners.

As an example, we worked with Kristin Persson’s group at Lawrence Berkeley National Lab to computationally design 15 new electrolyte salt anions by performing chemical variations and mutations on the bis(trifluoromethane)sulfonylimide (TFSI) anion. On the basis of our calculations, we proposed two new anions as potential candidates for magnesium energy-storage systems, which are evolved from TFSI with the substitution of sulfur atoms in TFSI and the modification of functional groups. You can read more about this work here: Xiaohui Qu, Yong Zhang, Nav Nidhi Rajput, Anubhav Jain, Edward Maginn and Kristin Persson “Computational Design of New Magnesium Electrolytes with Improved Properties”, Journal of Physical Chemistry C, 2017, 121, 16126-16136.