Assistant Professor, Department of Materials
Science and Engineering
position in computational materials science is available for Fall 2012.
Please contact me directly (with your CV) if you are interested in joining my group.
Using state-of-the-art computational methods, we aim to elucidate molecular-level mechanisms in advanced materials systems and design active nanostructures for energy related applications. Areas of interests include molecular motors, nanoporous materials, energetic materials, metallic glasses and metal-semiconductor interfaces.
Representative Publications (complete publications)
7. Y. F. Shi,
in amorphous nanowires made from
simulated casting", Applied Physics
Letters, in press (2010).
6. Y. F. Shi,
Study of Nanometer-Scale Self-Propulsion Enabled by Asymmetric Chemical
014705 (1-12) (2009).
4. Y. F. Shi, M. B. Katz, H. Li, M. L. Falk, "Evaluation of the 'disorder temperature' and free volume formalisms via simulations of shear banding in amorphous solids", Physical Review Letters, 98, 185505 (1-4) (2007).
3. Y. F. Shi, M. L. Falk, "Shear localization and percolation of stable structure in amorphous solids", Physical Review Letters, 95, 095502 (1-4) (2005).
2. Y. F. Shi, M. L. Falk, "Structural transformation and localization during simulated nanoindentation of a non-crystalline metal film", Applied Physics Letters, 86, 011914 (1-3) (2005).
1. J. Bording, B. Li, Y. F. Shi, J. M. Zuo, "Size- and shape-dependent energetics of nanocrystal interfaces: Experiment and simulation", Physical Review Letters, 90, 226104 (1-4) (2003).
1. Nanoporous materials: mimetic model, structural characterization and catalysis effect
Materials with pores in the nanometer scales possess many unusual properties and have applications in many areas such as energy storage/conversion, catalysis, and molecular separation. There are at two long-standing questions that need to be addressed: (1) generation of realistic nanoporous model; (2) simultaneous modeling of chemical reaction and mass transport. This project aims to solve the above issues.
A direct result of this project is an integrated nano-scale reaction cell model that is capable of simulating the dynamical processes of chemical reaction in a realistic catalytic porous structure. Such a model can be extended to simulate many economical and environmental-critical phenomena such as electricity generation in fuel cell, hydrogen generation/storage and water purification. For instance, a prototype fuel cell system can be constructed by integrating anode and cathode electrodes into a reaction cell model with proper reactants and catalysts.
2. Bio-inspired molecular motors powered by chemistry
turn chemical energy into
mechanical work. There are tremendous interests to understand how
nature works in molecular motors and also how to design artificial ones
with comparable size and efficiency. The basic research strategy in
this area is nothing new to materials scientists. In fact, many
experimental techniques and theoretical tools are common in both
fields. Non-equilibrium dynamics, diffusion, chemical reaction and
conformational change (phase transformation) are all essential
ingredients of how bio-molecular motor works, which are also
traditional topics in materials science.
Updated March 7th, 2010