Computational Studies of Energy Systems

History- Cornell has a rich tradition of scholarship and contributions in the areas of modeling, theory and simulation: For example, Cornell has had numerous Nobel laureates in computation: Roald Hoffman, Hans Bethe, Peter Debye, Pierre-Gilles de Gennes, Paul Flory and Ken Wilson. And currently we have active outstanding faculty: Neil Ashcroft, David Mermin, Ben Widom, James Sethna and John Hopcroft, to name a few.

Current research areas- We have over twenty faculty in engineering and the physical sciences whose research centers on computational science and engineering and involves project on energy creation, storage and transformation.

Key focus areas are: combustion engineering, energy materials by design, solar energy, transportation systems, wind energy

Photo (right):  prototypical ordered heterojunction solar cell consisting of a square porous Covalent Organic Framework hole conductor filled with spherical buckyballs (electron conductors). solar efficiency 0.5%


Methods used for these studies range across more than ten orders of magnitude in length and time: From the electronic structure (sub-atomic) level, to molecular-scale methods (like Molecular Dynamics) to meso-scale methods (such as Monte Carlo and Kinetic Monte Carlo)  to macroscopic (continuum level descriptions, CFM and FEM) and statistical/probabilistic approaches.


Institute for Computational Science and Engineering (ICSE)-  In the Fall of 2012 the College of Engineering announced the formation of ICSE to provide an umbrella program to coordinate the activities of the faculty whose research was centered primarily on computation, simulation and modeling. For more information, contact the ICSE Director, Paulette Clancy (

Faculty Involved:  Nandini Ananth, Lindsay Anderson, Tomas Arias, Antonio Bento, Eilyan Bitar, David Bindel, David Caughey, Paulette Clancy, Lance Collins, Paul Dawson, Olivier Desjardins, Craig Fennie, Peter Frazier, Oliver Gao, Carla Gomes, Brandon Hencey, Donald Koch, Perrine Pepiot, James Sethna, Jeffrey Varner, Derek Warner, Alan Zehnder

Photo (right): molecular representation of solution-processed solar cells made of (brown) PbSe nanoparticles covered in ligands (blue) in a sea of solvent (pink) during the self-assembly process into a superlattice. These materials form effective solar cells.