Abstract: First principles-based modeling and data science are playing an increasingly important role in the design and understanding of new materials and devices for a range of applications.

I will discuss recent progress in our group on the application of these tools in materials of technological interest and efforts on cyber-infrastructure aimed at making these tools universally accessible and useful. I will discuss recent applications of molecular dynamics (MD) simulations to materials science problems, from revealing the molecular mechanisms behind the formation of fibrils in polymers to the response of energetic materials to dynamical mechanical loading. The latter requires capturing the interaction between a propagating shockwave and the materials microstructure that results in the localization of energy into hotspots that dictate the initiation of chemical reactions and detonation.

To date, hotspots have been described by their temperature fields. Interestingly, our large-scale molecular dynamics simulations show that the shock-induced collapse of porosity results in more energy being localized as internal potential energy (PE) than as kinetic energy (KE) or temperature. This leads to a complex thermo-mechanical state that has been overlooked. Reactive MD simulations show that the intra-molecular strain responsible for the potential energy hotspot affects both the decomposition kinetics and chemical paths.

Finally, I will also describe recent developments in nanoHUB, an open cyberinfrastructure for cloud scientific computing that seeks to maximize the impact of simulation tools and data. Tool developers can make their products easily available to end users and these educators, students, and researchers can access apps and tools directly from their web-browsers or tablets without downloading or installing any software. With a short tutorial, I will exemplify how nanoHUB is being used in education and research and how its cyberinfrastructure can enhance the impact of simulations in science and engineering.

Bio: Alejandro Strachan is a Professor of Materials Engineering at Purdue University and the Deputy Director of the Purdue’s Center for Predictive Materials and Devices (c-PRIMED) and of NSF’s Network for Computational Nanotechnology. He received a Ph.D. in Physics from the University of Buenos Aires, Argentina.