NSF Computer Infrastructure Grant:

A Dedicated Computing Research Infrasctructure for Large Spatiotemporal-Scale Atomistic Simulations of DNA Translocation and Self-Assembly

Creating a dedicated computing platform for microsecond simulations. We will perform hybrid quantum mechanical-atomistic-mesoscale simulations of DNA self-assembly and translocation through solid-state nanopores.

Stress Corrosion Cracking Simulations

• Petascale simulations with quantum-level accuracy;
• Trillion-atom molecular dynamics simulations based on density functional theory and temperature-dependent model generalized pseudopotential theory;
• Quasicontinuum method embedded with, and accelerated molecular dynamics coupled with quasicontinuum to reach macroscopic time scales relevant to stress corrosion cracking

Vision

Follow the advances in computing technologies from teraflop to petaflop (hardware, software, and algorithms) to:

• Perform realistic simulations of nanosystems and devices


• Demonstrate the feasibility of simulating systems not yet attempted


• Incorporate simulation and parallel computing & visualization in physical sciences and engineering education

The Info/Bio/Nano Interface: High-Performance Computing & Visualization

Within Reach,

• At the nano-scale (?100nm)~ 10 million -10 billion atom Nanosystems (inorganic, organic, biochemical) can be simulated & visualized while maintaining their atomistic nature


• At micro-to meso-scales (0.1mm to mms)–Seamless transition from discrete to continuum model via connection to finite element approaches–Allows examination of systems such as NEMS