SI2-SSE Collaborative Research: Molecular Simulations of Polymer Nanostructures in the Cloud

SI2-SSE 合作研究：云中聚合物纳米结构的分子模拟

• 批准号: 1440727
• 负责人: Alejandro Strachan
• 金额: $ 34.98万
• 依托单位: Purdue University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2014
• 资助国家: 美国
• 起止时间: 2014-10-01 至 2018-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1440727&HistoricalAwards=false
• 关键词: SI2; SSE; Collaborative; Research; Molecular

The use of polymers, their composites, and nanostructures is growing at a fast pace, both by displacing traditional materials and by enabling emerging technologies. Examples range from the all-composite airframe of the Boeing 787 and the new Airbus 350 to wearable electronics. This project aims to develop a software infrastructure to simulate these materials with atomic resolution and make these tools universally accessible and useful via on-line computing. These simulations have the potential to accelerate the development of optimized material formulations that can benefit society and reduce the associated costs by combining physical with computational experiments. Making these advanced tools available for free online simulations and complementing them with tutorials and educational material will encourage their use in the classroom and will impact the education of new generations of engineers and scientists familiar with these powerful tools that will be required to address tomorrow's challenges.The objective of this effort is to enable pervasive, reproducible molecular simulations of polymeric materials using state-of-the-art tools and with quantified uncertainties building on recent breakthroughs in molecular simulations, cyber-infrastructure and uncertainty quantification. The framework will consist of three main components: i) powerful simulation tools for polymer nano structures including: state-of-the-art molecular builders, a parallel MD engine with stencils that enable efficient structure relaxation and property characterization and post-processing codes; ii) a UQ framework to orchestrate the molecular simulations and propagate uncertainties in input parameters to predictions and compare the predictions to experimental values; iii) databases of force fields and molecular structures as well as predicted and experimental properties. The simulation framework will be deployed via NSF's nanoHUB where users will be able to run online simulations without downloading or installing any software while expert users will have the option to download, modify and contribute to the infrastructure. Usage of and contributions to the software framework will be facilitated and encouraged via online and in-person user guides, learning modules and research tutorials.

通过取代传统材料和启用新兴技术，聚合物，它们的复合材料和纳米结构的使用正在快速生长。示例范围从波音787和新空中客车350到可穿戴电子设备的全部复合机身。该项目旨在开发一种软​​件基础架构，以通过原子分辨率模拟这些材料，并通过在线计算使这些工具普遍访问且有用。这些模拟有可能加快优化材料制定的开发，这些制剂可以通过将物理实验与计算实验相结合，从而使社会受益并降低相关成本。使这些高级工具可免费提供在线模拟，并用教程和教育材料补充它们，将鼓励它们在课堂上使用，并会影响新一代工程师和熟悉这些强大工具的教育，以应对明天的挑战所必需的目标，以解决这种努力的目标，以启用广泛的，可重复的摩尔群材料，以替代状态材料，以量身定量的摩尔群，以替代状态材料，以实现跨越的摩尔群，以量身定位，并构建量子的分子模拟，以实现跨度的分子模拟，以实现质量启动，以构建量化的摩尔群，并促进质量的分子模拟。模拟，网络基础结构和不确定性定量。该框架将由三个主要组成部分组成：i）用于聚合物纳米结构的强大仿真工具，包括：最先进的分子构建器，一种平行的MD发动机，具有模板，可实现有效的结构放松和属性表征以及后期处理的代码； ii）一个UQ框架来协调分子模拟并在输入参数中传播不确定性以预测并将预测与实验值进行比较； iii）力场和分子结构的数据库以及预测和实验性能。仿真框架将通过NSF的纳米胡ub部署，用户将能够在不下载或安装任何软件的情况下运行在线模拟，而专家用户可以选择下载，修改和为基础架构做出贡献。将通过在线和面对面的用户指南，学习模块和研究教程来促进和鼓励对软件框架的使用和贡献。