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

该项目的重点是开发，部署和分发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，它将与纳米级润滑相关的第一原理，力场和分子模拟专家的专业知识封装在一个简单的基于网络的界面中。 iMoDELS正在使用模型集成计算（MIC）进行开发，MIC是一种最先进的强大，完善，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。 使iMoDELS广泛使用的动机是摩擦和磨损的高成本（在美国超过8000亿美元/年），沿着克服它们的方法，润滑，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的部署将使非计算专家能够评估，设计和优化纳米润滑系统，如硬盘驱动器，NEMS（纳米机电系统）和MEMS（微机电系统），以及通过原子力显微镜（AFM）和表面力装置（SFA）进行流变学测量的实验. iMoDELS实验室汇集了材料和计算机科学家的独特组合，他们将联合收割机的技能结合起来，抽象出目前开发基于模拟的实验所需的深厚的人类专业知识，从而使具有快速增长的技术重要性的科学和工程（纳米摩擦学）的经验驱动的领域广泛可用的易于使用的工具。 iMoDELS包括力场和模拟结果数据库的创建和公开传播，这将使全球模拟社区受益，并促进该领域的广泛活动。 拟议的研究还包括本科生和研究生的跨学科培训，以及在摩擦学，计算材料科学和计算机科学的接口博士后研究人员。 PI将使用iMoDELS工具及其结果，用于向当地高中和本科生授课的演示。 将通过讲习班和在国家会议上的介绍，以及通过专门的开发和传播网站，大力宣传iMoDELS。

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.