Nov. 30 — Things that happen on the surface are often given short shrift compared to what goes on inside. But when it comes to chemical reactions, what occurs on the surface can mean the difference between a working material and one that refuses to perform its duty.
Tao Wei, an assistant professor of Chemical Engineering at Lamar University, studies surface – also known as “interfacial” – phenomena as a way to develop and improve functional materials and bio-nano technologies.
By understanding the atomic and quantum mechanisms of interfacial physics and chemistry, he is helping to develop biosensors that can speed up drug development, design better materials for desalinization, and create new ways of generating energy from bacteria.
High Performance Research
To understand the properties of nano- and bio- materials, Wei uses simulations that rely on parallel computing clusters such as the Stampede supercomputer at the Texas Advanced Computing Center (TACC), one of the fastest academic systems in the world.
“Computer simulations have become an important tool to complement experimental research in the development of nano-materials and bio-technologies,” Wei said. “Simulations provide atomistic details and illustrate quantum processes, which are difficult to detect in experiments.”
The 2013 Nobel Prize in Chemistry went to Arieh Warshel, Michael Levitt and Martin Karplus for the development of multi-scale models of complex chemical systems, reinforcing the importance of computational simulations in chemistry.
In areas from drug development to energy production, these methods have become invaluable.
Since Wei started his research group at Lamar University three years ago, he has used computational simulations at TACC to publish seven papers and to make 18 conference presentations.
“TACC gives my new research group extraordinary help,” Wei said.
From 2014 to 2016, the National Science Foundation-funded Extreme Science and Engineering Discovery Environment (XSEDE) program awarded Wei’s group several million computing hours on Stampede. He also uses several other supercomputers — including the NSF-supported Gordon and SuperMIC systems and the Department of Energy-funded Titan and Mira systems — to make progress on a variety of important problems.
“By using large-scale parallel computations on parallel computer clusters such as Stampede, we have been able to study the biological systems such as protein adsorption, electron transfer and lipid packing, and to design functional materials and biotechnologies,” Wei said.
The entire article can be found here.
Source: Aaron Dubrow, TACC