BEGIN:VCALENDAR VERSION:2.0 CALSCALE:GREGORIAN PRODID:iCalendar-Ruby BEGIN:VEVENT CATEGORIES:Lectures & Presentations DESCRIPTION:Chemistry & Biochemistry Colloquium | Atomistic simulation of d isordered materials\, Oct. 24\n\nThe Chemistry & Biochemistry colloquium se ries presents Dr. David Drabold discussing "Atomistic simulation of disorde red materials" on Oct. 24 from 4:10 to 5:05 p.m. in Walter 145.\n\n \n\nDra bold is Distinguished Professor of Physics & Astrono0my at Ohio University. \n\n \n\nAbstract: After a historical review of the development of computer simulation and especially molecular dynamics as a tool in condensed matter science\, I directly simulate the process of graphitization – the conversi on of carbonaceous materials into a graphite-like phase from heating. I sho w that this often produces a new carbon solid -- layered amorphous graphene [1]\, and extend the calculation with open boundary conditions to unveil th e creation of “Bucky Onions” – multi-shell fullerenes[2]. With a nod to imp ortant emerging concepts\, I briefly describe a Machine Learning based simu lation of an exotic pressure-induced phase transition of amorphous silicon[ 3] in a 100\,000-atom system with density functional accuracy. A remarkable rapid crystallization (into a simple hexagonal phase)\, occurs near 13 GPa . I show that large\, accurate and temporally extended simulations are requ ired to even detect key processes such as the observed crystallization.\n\n [1] R. Thapa\, C. Ugwumadu\, J. Trembly\, K. Nepal and D. A. Drabold\, Simu lations of Amorphous Graphite\, Phys. Rev. Lett. 128 236402 (2022).\n\n[2] C. Ugwumadu\, et al.\, Simulation of multi-shell fullerenes using Machine-L earning Gaussian Approximation Potential\, Submitted to Carbon Trends (8/20 22)\n\n[3] V. Deringer\, N. Bernstein\, G. Csanyi\, M. Wilson\, DAD and S. R. Elliott\, Origins of structural and electronic transitions in disordered silicon\, Nature 589 51 (2021). DTEND:20221024T210500Z DTSTAMP:20240706T014617Z DTSTART:20221024T201000Z GEO:39.322732;-82.10287 LOCATION:Walter Hall\, 145 SEQUENCE:0 SUMMARY:Chemistry & Biochemistry Colloquium | Atomistic simulation of disor dered materials\, Oct. 24 UID:tag:localist.com\,2008:EventInstance_41065090789087 URL:https://calendar.ohio.edu/event/chemistry_biochemistry_colloquium_atomi stic_simulation_of_disordered_materials_oct_24 END:VEVENT END:VCALENDAR