Materials Theory Group
Lab Link: http://oned.bu.edu/
The Materials Theory Group seeks to understand the property of materials via modeling and simulation. The Group makes functional materials devices following theoretical predictions.
In the Material Theory Group, we are interested in understanding materials electric, optical, magnetic, and mechanical properties via high-performance modeling and simulation. The basic idea is to design artificial functional materials and devices that go beyond what the nature provides.
Our current focus is on artificial photosynthesis, to design a unified photo-electro-catalytic materials system that utilizes solar energy to convert water and carbon dioxide to liquid fuels. Explicit, we are attacking a few fundamental problems, including:
- a unified treatment of interacting photons, electrons, and phonons;
- electron conduction in fractal dimensions;
- separated electron and hole conduction paths via the bi-continuous phases;
- efficient proton-coupled electron transport in disordered materials; and
- electrochemical catalysis with small over-potentials.
We have recently developed a history-penalized basin filling method that guarantees of finding the lowest transition state from any given starting configuration in a 3N-dimensional space. We have been applying this method to attack one of the most fundamental problems of condensed matter physics, the nature of glass transition. We are currently extending this method for the global minimum search, targeting on understanding the packing rules of polymers and biopolymers.
In addition, we have recently started a small experimental component, working on designing high strain-rate conducting polymer artificial muscles.