Petascale Molecular Dynamics Simulations of Nano-mechano-chemistry

Speaker: Aiichiro Nakano
Date: August 11th (Wednesday)
Time: 10:00 am
Location: TBD

Abstract: We have developed a scheme to perform large spatiotemporal-scale molecular dynamics (MD) simulations of materials on peta-to-exaflops computers based on embedded divide-and-conquer algorithms. The scheme has achieved parallel efficiency well over 0.95 on 212,992 IBM BlueGene/L processors for 218 billion-atom MD and 1.68 trillion electronic degrees-of-freedom quantum-mechanical MD in the framework of density functional theory. Simulation results reveal intricate interplay between mechanics and chemical reactions at the nanoscale. Specifically, I will discuss atomistic mechanisms of: (1) mechanically enhanced reaction kinetics in nanoenergetics-on-a-chip; (2) rapid hydrogen production from water catalyzed by metallic nanoclusters; and (3) embrittlement of metal by solute segregation-induced amorphization. This work was done in collaboration with Fuyuki Shimojo and Satoshi Ohmura (Kumamoto, Japan), and Priya Vashishta, Rajiv Kalia, Hsiu-Pin Chen, Richard Clark, Ken-ichi Nomura, and Weiqiang Wang (USC).

 

Aiichiro Nakano is a Professor of Computer Science with joint appointments in Physics & Astronomy, Chemical Engineering & Materials Science, and the Collaboratory for Advanced Computing and Simulations at the University of Southern California. He received a Ph.D. in physics from the University of Tokyo, Japan, in 1989. He has authored 259 refereed articles, including 159 journal papers, in the areas of scalable scientific algorithms, Grid computing on geographically distributed parallel computers, scientific visualization, and computational materials science. He is a recipient of the National Science Foundation Career Award (1997), Louisiana State University (LSU) Alumni Association Faculty Excellence Award (1999), LSU College of Basic Sciences Award of Excellence in Graduate Teaching (2000), the Best Paper Award at the IEEE/ACM Supercomputing 2001 Conference, Best Paper at the IEEE Virtual Reality Conference (2002), and Okawa Foundation Faculty Research Award (2003). He is a Fellow of American Physical Society and a member of IEEE, ACM, and MRS.