|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Building an ICME Infrastructure: Developing Tools that Integrate Across Length and Time Scales to Accelerate Materials Design
||Atomistic Polymer Simulations in the Cloud at nanoHUB.org
||Benjamin Haley, Lorena Alzate-Vargas, Chunyu Li, Alejandro Strachan
|On-Site Speaker (Planned)
Amorphous polymers and composite materials are key engineering materials with applications ranging from aircraft structural components to electronics packaging. Predictive atomistic simulations of these materials are important to provide key material parameters for continuum simulations and to guide experimental design efforts. These simulations remain challenging, and state-of-the-art methods are not broadly available for research and education. We will discuss our efforts to develop atomistic simulation tools for polymers and composites and to make these tools widely available via NSF’s nanoHUB and freely distributed via Github. The framework under development consists of several components: i) powerful simulation tools including state-of-the-art molecular builders, MD simulation stencils for structure relaxation and property characterization, and post-processing codes; ii) a UQ framework to orchestrate the molecular simulations and propagate uncertainties in input parameters and explore trends; iii) connections to external databases of structures and force fields, outside nanoHUB, like OpenKIM, The Materials Project, and ChemSpider.
||Planned: Supplemental Proceedings volume