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Meeting 2018 TMS Annual Meeting & Exhibition
Symposium Building an ICME Infrastructure: Developing Tools that Integrate Across Length and Time Scales to Accelerate Materials Design
Presentation Title Atomistic Polymer Simulations in the Cloud at nanoHUB.org
Author(s) Benjamin Haley, Lorena Alzate-Vargas, Chunyu Li, Alejandro Strachan
On-Site Speaker (Planned) Benjamin Haley
Abstract Scope 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.
Proceedings Inclusion? Planned: Supplemental Proceedings volume

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A Coupled Experimental and Computational Investigation of Creep-resistant Mg-RE-Zn Alloy
Accelerating the Process-structure-property Discovery Cycle
Atomistic Polymer Simulations in the Cloud at nanoHUB.org
Challenges in Multiscale Modeling of Emergent Phenomena in Solid Mechanics
Conceptual and Computational Challenges in Multiscale Modeling
Coupled Crystal Plasticity-phase Field Method to Model Crack Initiation and Propagation in Ti64 Alloys
Current Status of ICME Infrastructure in the Aerospace Industry
Data Science and Informatics: Key Integrators of Multiscale Experiments and Multiscale Models in ICME
Differences between Measured and Simulated Elastic Strain States Using High Energy X-ray Diffraction in Titanium Using Crystal Plasticity Models
Enabling Connection of Online Simulation Tools and Databases: nanoHUB.org
Error Analysis of Interdiffusion Coefficients from Diffusion Couple Experiments
Gaps in Multiscale Modeling to Address Mechanical Properties of Metal Alloys
Integrated Computational Materials Engineering (ICME) in Support of Business Decision Making and Open Innovation Through Interdisciplinary Collaboration
Integrating Materials Microstructure Information into Engineering Design and Manufacturing
Integration of ICME Tools for the Design of Co-base Single Crystals
Making Materials Science Resources Discoverable and Accessible with the NIST Materials Resource Registry
Modeling Plastic Anisotropy of Textured Polycrystalline Materials
Modeling the Microstructural Evolution and Yield Strength in an Advanced Die Casting Aluminum Alloy
Need for Uncertainty Quantification in Multiscale Materials Modeling
Prediction of Hole Expansion Ratio Using Microstructure Based Dual-scale Finite Element Approach
Quantitative Approaches to Identification and Characterization of Microtexture Regions in Titanium Alloys
TAMMAL: High throughput Materials Design Suite
TESSRA: A Cloud-based Multiscale Platform for Modern Alloys Design
The Materials Commons: A Collaboration Platform and Information Repository for the Global Materials Community
The PRISMS Framework: An Integrated Multi-scale Capability for Accelerated Predictive Materials Science
Uncertainty Quantification and Propagation through CALPHAD Thermodynamics and Integrated Computational Materials Engineering (ICME)
Yield Stress, Proportional Limit: Do They Exist?

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