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

聚合物及其复合材料和纳米结构的应用正在快速增长，它们取代了传统材料，也使新兴技术成为可能。从波音787和新型空客350的全复合材料机身到可穿戴电子产品，这些例子比比皆是。该项目旨在开发一个软件基础设施，以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可访问和有用。这些模拟有可能加速优化材料配方的开发，通过将物理实验与计算实验相结合，使社会受益，并降低相关成本。将这些先进的工具提供给免费的在线模拟，并辅以教程和教育材料，将鼓励它们在课堂上的使用，并将影响熟悉这些强大工具的新一代工程师和科学家的教育，这些工具将需要应对未来的挑战。这项工作的目标是利用最先进的工具和基于分子模拟、网络基础设施和不确定性量化的最新突破，实现聚合物材料的普遍、可重复的分子模拟。该框架将由三个主要部分组成：i)强大的聚合物纳米结构模拟工具，包括：最先进的分子构建器，一个具有模板的并行MD引擎，可以实现有效的结构松弛和性能表征以及后处理代码；ii)一个UQ框架，用于协调分子模拟，将输入参数中的不确定性传播到预测中，并将预测与实验值进行比较；Iii)力场和分子结构数据库，以及预测和实验性质数据库。模拟框架将通过NSF的nanoHUB进行部署，用户无需下载或安装任何软件即可运行在线模拟，而专家用户可以选择下载、修改和贡献基础设施。通过在线和面对面的用户指南、学习模块和研究教程，将促进和鼓励对软件框架的使用和贡献。

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.