MEMS Seminar: Atomistic Modeling at Experimental Strain Rates and Time Scales
Wednesday, November 30, 2016
12:00 pm - 1:00 pm
Fitzpatrick Center Schiciano Auditorium Side A
Professor Harold Park, Boston University
I will present a new computational approach that couples a recently developed potential energy surface exploration technique with applied mechanical loading to study the deformation of atomistic systems at strain rates that are much slower, i.e. experimentally-relevant, as compared to classical molecular dynamics simulations, and at time scales on the order of seconds or longer. I will highlight the capabilities of the new approach via two distinct examples: (1) Providing new insights into the plasticity of amorphous solids, with a particular emphasis on how the shear transformation zone characteristics, which are the amorphous analog to dislocations in crystalline solids, undergo a transition that is strain-rate and temperature-dependent. (2) Uncovering new, mechanical force-induced unfolding pathways for the protein ubiquitin, while also discussing potential differences with experimental data regarding whether ubiquitin unfolds via an intermediate configuration. Lunch will be served from 11:30 am - 12:00 noon.