Collaborative Research: Elements: Multiparticle collision dynamics simulations of mesoscale hydrodynamic interactions in complex soft materials and environments

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Accurate prediction of the properties and behavior of soft materials, such as nanoparticles and polymers, suspended in a solvent (e.g., water) is critical for addressing numerous societal challenges, including improving the efficiency of wastewater treatment technologies, processing advanced materials for energy applications, and effectively delivering drugs to specific locations within the body. This project will significantly improve publicly available software for modeling these systems by implementing state-of-the-art algorithms to represent the behavior of many types of nanoparticles that can currently be fabricated, to describe fluid flows near the complex solid surfaces encountered in many engineering applications, and to predict important mechanical properties of soft materials and complex fluids that are needed for process design. This software will provide scientists around the world with new modeling capabilities that advance capabilities for predicting properties of soft materials and accelerate scientific discovery. The research team will engage with other scientists and the broader public by organizing workshops on using the software, making training materials freely available online, and conducting a variety of outreach activities. This project will also help create an inclusive workforce with the necessary skills for developing sustainable scientific cyberinfrastructure by training and mentoring graduate & undergraduate students from underrepresented backgrounds on software development, high-performance computing, and advanced modeling methods.This project will add transformative new features for performing multiparticle collision dynamics (MPCD) simulations to HOOMD-blue, a general-purpose particle-based simulation package. MPCD is a state-of-the-art mesoscale method for efficiently modeling solvent-mediated hydrodynamic interactions in soft materials and complex fluids. The project will focus on three important area-specific aims that are expected to have a significant impact on scientific applications and broader adoption of the MPCD method: (1) to implement MPCD-compatible rigid-body integrators for simulating complex solutes; (2) to implement a new algorithm, adapted from graphics processing, for modeling geometrically complex solid boundaries that simulate transport in confined geometries; and (3) to implement nonequilibrium methods that employ time-dependent boundary conditions to characterize the rheological properties of soft materials. The primary outcome will be open-source software with advanced features that will supplant the private, in-house codes that are currently used by different researchers, thereby enhancing the transparency and reproducibility of MPCD simulations. The project will also lead to innovation in cyberinfrastructure by integrating approaches and tools from different spaces (e.g., graphics processing) into physics-based modeling and by developing optimal parallel algorithms and implementations for state-of-the-art MPCD methods for both CPU and GPU computing architectures.This award by the NSF Office of Advanced Cyberinfrastructure is jointly supported by the Division of Chemical, Bioengineering, Environmental, and Transport Systems within the NSF Directorate for Engineering.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.