Title :
Molecular Dynamics Simulation of Amorphous SiO2 Fracture
Author :
Knoll, Aaron ; Insley, Joe ; Papka, Michael E. ; Nomura, Keigo ; Kalia, Rajiv K. ; Nakano, Atsuki ; Vashishta, Priya
Author_Institution :
Math. & Comput. Sci., Argonne Nat. Lab., Lemont, IL, USA
Abstract :
This video demonstrates output of a large scale molecular dynamics computation of 4.7 million atoms, simulating glass fracture over the course of over a nanosecond. Post-processed data consists of 500 frames at 3 GB per frame. We generate approximate charge density volume data to highlight the overall structure. Rendering is performed using Nanovol, a volume raycasting tool for computational chemistry.
Keywords :
fracture; molecular dynamics method; silicon compounds; Nanovol; SiO2; amorphous silica fracture; charge density volume data; computational chemistry; glass fracture; molecular dynamics simulation; rendering; molecular dynamics; computational chemistry; charge density; volume visualization; ball and stick;
Conference_Titel :
High Performance Computing, Networking, Storage and Analysis (SCC), 2012 SC Companion:
Conference_Location :
Salt Lake City, UT
Print_ISBN :
978-1-4673-6218-4
DOI :
10.1109/SC.Companion.2012.327
