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

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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.