Cyber-Enabled Predictive Models for Polymer Nanocomposites: Multiresolution Simulations and Experiments

CMMI 0826356聚合物纳米复合材料的网络预测模型：多分辨率模拟和实验spi: Alejandro Strachan，普渡大学材料工程学院该CMMI项目将开发一个实验验证的预测建模框架，以描述聚合物纳米复合材料的机械响应。虽然该框架将适用于广泛的材料，但这项工作将侧重于用碳纳米管和石墨烯片增强聚酰亚胺以及控制这些材料机械性能的基本现象，包括：i)颗粒功能化对分散和界面强度的作用；Ii)颗粒附近聚合物结构和性能的变化；iii)非弹性变形和破坏机制的形核和扩展。为了实现这些目标，该项目将利用多分辨率理论和实验技术，从从头算和分子动力学模拟以及原子力显微镜开始，通过相场微力学建模和力学表征实验捕捉中尺度和宏观现象。该项目将通过网络模拟工具和部署教育内容，通过nanoHUB.org(由NSF？计算纳米技术网络)。nanoHUB使用户只需使用web浏览器就可以运行实时模拟。这种用于模拟聚合物纳米复合材料的网络预测工具有可能帮助设计具有更高强度的下一代材料，这将影响包括航空航天和汽车在内的成熟行业以及微机电系统（MEMS）等新兴应用。预计这一资源将被工业和国家实验室的大量科学家和工程师使用，从而促进从学术界向最终用户的技术转移，最终用户可以将其转化为有益于社会的产品。

CMMI 0826356Cyber-enabled predictive models for polymer nanocomposites: multiresolution simulations and experimentsPI: Alejandro Strachan, School of Materials Engineering, Purdue UniversityThis CMMI project will develop an experimentally-validated, predictive modeling framework to describe the mechanical response of polymer nanocomposites. While the framework will be applicable to a wide range of materials this effort will focus on polyimides reinforced with carbon nanotubes and graphene sheets and the fundamental phenomena that govern the mechanical properties of these materials, including: i) the role of particle functionalization on dispersion and interfacial strength; ii) changes in polymer structure and properties near the particles; and iii) nucleation and propagation of mechanisms of inelastic deformation and failure. To achieve these objectives this project will utilize multi-resolution theoretical and experimental techniques starting with electrons and atoms via ab initio and molecular dynamics simulations and atomic force microscopy and also capturing mesoscale and macroscopic phenomena via phase field micromechanical modeling and mechanical characterization experiments. This project will seek to maximize its impact and outreach to the research and educational communities by cyber-enabling the simulation tools and deploying educational content online via nanoHUB.org (developed by NSF?s Network for Computational Nanotechnology). nanoHUB enables users to run live simulations using simply a web-browser. Such a cyber-enabled, predictive tool for the simulation of polymer nanocomposites has the potential to help design next-generation materials with improved strength that will impact established industries including aerospace and automobile as well as emerging applications like micro electro-mechanical systems (MEMS). It is expected that this resource will be used by a large number of scientists and engineers in industry and national labs thus facilitating the technology transfer from academia to the end users who can transform it into products that benefit society.