Collaborative Research: SI2-SSI: Development of an Integrated Molecular Design Environment for Lubrication Systems (iMoDELS)

该项目专注于开发、部署和分发用于润滑系统的集成分子设计环境(IMoDELS)，这是一个开源的模拟和设计环境(SDE)，将与纳米级润滑相关的第一原理、力场和分子模拟方面的专家的专业知识集中在一个简单的基于Web的界面中。IMoDELS SDE是使用模型集成计算(MIC)开发的，MIC是一种最先进的强大、成熟、可扩展、社区支持和应用程序强化的软件工程框架，支持科学和工程工作流程。推动iMoDELS广泛使用的原因是摩擦和磨损的高成本(在美国超过8000亿美元/年)，以及克服摩擦和磨损的方法，即润滑学，统称为摩擦学。摩擦学涉及发生在纳米尺度上的分子机制，因此，了解这种尺度上的摩擦学行为对于开发减少摩擦磨损的新技术至关重要。IMoDELS SDE的部署将使非计算专家能够评估、设计和优化纳米级润滑系统，如硬盘驱动器、NEMS(纳米机电系统)和MEMS(微电子机械系统)，以及通过原子力显微镜(AFM)和表面力仪器(SFA)进行流变学测量的实验。iMoDELS SDE将材料和计算机科学家的独特组合结合在一起，他们将结合他们的技能来提取目前基于模拟的实验开发所需的深厚的人类专业知识，从而为迅速增长的技术重要性的经验驱动的科学和工程(纳米摩擦学)领域提供广泛可用的易用工具。IMoDELS包括创建和公开传播力场和模拟结果数据库，这将使世界各地的模拟界受益，并促进这一领域的广泛活动。拟议的研究还包括对本科生和研究生以及摩擦学、计算材料科学和计算机科学领域的博士后研究人员进行跨学科培训。PI将使用iMoDELS SDE及其结果，用于向当地高中推广使用的演示文稿，以及为本科生提供的课程。IMoDELS SDE将通过讲习班和在国家会议上的发言以及通过专门的开发和传播网站进行大力宣传。

This project is focused on developing, deploying and distributing the Integrated Molecular Design Environment for Lubrication Systems (iMoDELS), an open-source simulation and design environment (SDE) that encapsulates the expertise of specialists in first principles, forcefields and molecular simulation related to nanoscale lubrication in a simple web-based interface. The iMoDELS SDE is being developed using model-integrated computing (MIC), a state-of-the-art powerful, well-established, extensible, community-supported, and application-hardened software engineering framework that supports scientific and engineering workflows. Making iMoDELS broadly accessible is motivated by the high cost (over $800B/yr in the US) of friction and wear, which, along with the methodology to overcome them, lubrication, are collectively known as tribology. Tribology involves molecular mechanisms occurring on a nanometer scale, and hence understanding tribological behavior on this scale is critical to developing new technologies for reducing wear due to friction. Deployment of iMoDELS will enable non-computational specialists to be able to evaluate, design and optimize nanoscale lubrication systems, such as hard disk drives, NEMS (nanoelectromechanical systems) and MEMS (microelectromechanical systems), and experiments involving rheological measurements via atomic force microscopes (AFMs) and surface force apparatuses (SFAs).The iMoDELS SDE brings together a unique combination of materials and computer scientists who will combine their skills to abstract the deep human expertise currently required for the development of simulation-based experiments, thus making broadly available easy-to-use tools to an empirically driven area of science and engineering (nanotribology) of rapidly growing technological importance. iMoDELS includes the creation and open dissemination of forcefield and simulation results databases that will benefit the simulation community worldwide and catalyze broad-based activity in this area. The proposed research also includes the interdisciplinary training of undergraduate and graduate students, as well as postdoctoral researchers at the interface of tribology, computational materials sciences, and computer science. The PIs will use the iMoDELS SDE, and results from it, in presentations used in outreach to local area high school and in classes given to undergraduate students. The iMoDELS SDE will be vigorously promoted through workshops and presentations at national conferences, and via the dedicated website for development and dissemination.