for sustainable energy

The Materials Optimization and Simulation by Ab Initio Computation group develops and applies molecular and submolecular computational models to understand, predict, and maximize the performance of materials for energy conversion and storage. The focus is on electrochemistry to produce electricity from fuels and on photochemistry to produce fuels from sunlight.

This research stands at the frontier between materials science, chemical physics, applied mathematics, and computer science. It is driven by collaboration with experiment with the ultimate goal of breaking down the complexity of materials problems and guide the development of energy technologies.


Publications Icon Featured publication

Achieving Minimal Heat Conductivity by Ballistic Confinement in Phononic Metalattices

Weinan Chen, Disha Talreja, Devon Eichfeld et al.
ACS Nano 14, 4235-4243 (2020)
Controlling the thermal conductivity of materials is of interest in optimizing the performance of thermoelectric devices. The insertion of nanometer inclusions in a semiconductor is an effective means of achieving such control. In this work, we study the unexpected thermal properties of silicon metalattices that consist of a periodic distribution of spherical inclusions embedded into a silicon matrix.