SI2-SSI: Integrated Molecular Design Environment for Lubrication Systems (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).