First principles-based atomistic and molecular level simulations, including ab initio, large-scale molecular dynamics (MD), and coarse-grain approaches are powerful tools to uncover and characterize the fundamental mechanisms that govern the chemical, thermo-mechanical and electronic properties of materials. Such fundamental understanding and the associated computational tools are playing an increasingly important role in the design and optimization of new materials and devices with improved properties. In this presentation I will describe our group’s work on molecular modeling to characterize and understand how size affects affect the response of materials when their dimensions are reduced to the nanoscale and how this information can be used to design materials with unique properties. The specific examples to be discussed include:
In order to increase the impact that electronic and atomic simulations have on nanoscience and nanotechnology we have deployed a variety of research-grade tools in nanoHUB.org, an NSF webportal that enables users from around the world to perform online simulations using simply a web-browser. I will describe and demonstrate some of theses tools and the accompanying educational material and tutorials designed to get students and researchers started with molecular-level simulations.