Collaborative Research: CDI-Type II: Cyber-Enabled Studies of Complexity in Nanodusty Plasmas

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"Nanodusty plasmas" are ionized gases in which particles only a few to tens of nanometers in diameter nucleate and grow. These plasmas exhibit all of the hallmarks of complexity in physical systems. As particles nucleate and grow they become increasingly charged, profoundly affecting the plasma and setting in motion a set of nonlinear couplings between the nanoparticle cloud and the plasma which are now unpredictable. They are of practical interest, because nanoparticles are a major source of contamination in semiconductor processing and because of the use of plasmas to synthesize nanoparticles for a wide variety of applications, ranging from photovoltaics to cancer treatment. In this project a cyber infrastructure will be developed that will underpin the development of numerical models of nanodusty plasmas. With this cyber infrastructure, heretofore unresolved phenomena in these highly complex systems will be investigated.The project involves a collaboration that will advance several different fields of science and engineering, bringing together expertise in computational modeling of chemically reacting plasmas and plasma transport, particle nucleation and growth, aerosol dynamics and computational chemistry. It draws on staff and resources of the Minnesota Supercomputing Institute and supercomputer facilities at Pacific Northwest and Argonne National Laboratories, and involves collaboration with Sandia National Laboratories on the development of computational techniques for parallelization of hybrid particle-fluid models. The cyber platform to be developed will build upon the Hybrid Plasma Equipment Model (HPEM), developed by one of the PIs, by implementing a hierarchy of physics and chemistry modules to address the complexity of particle nucleation and growth and aerosol dynamics. Leveraging the HPEM's existing industrial user base, the project has a strong component of technology transfer, including possible commercialization with an industrial partner. The project also has an international dimension, collaborating with two research groups in France.The project will develop numerical models of nanodusty plasmas as well as a cyber infrastructure to facilitate these models and make these new tools generally available. The project will produce the first-ever numerical models that self-consistently account for all of these interacting phenomena: particle nucleation, growth and charging in a multi-dimensional plasma; nanoparticle transport; plasma chemistry; electron and ion kinetics; and the collective mutual effects of nanoparticles on a plasma. The development of such models is a challenging undertaking, made more so by the paucity of needed fundamental data on properties and reactivities of small clusters, and by the fact that real plasma systems are typically three-dimensional. Tackling these problems is ambitious from the viewpoint of physics and chemistry, many aspects of which are poorly understood, and from the computational viewpoint, as vast ranges of length and time scales are involved, with strongly coupled interacting subsystems and nonlinear behavior. The development of a cyber infrastructure that enables accurate simulations of real nanodusty plasmas will mark a major paradigm shift.Graduate students and postdocs involved in the project will work in an interdisciplinary environment that bridges the cultures of engineering and science. The project includes the development of a cyber infrastructure to be made available to researchers in academia and national labs, transfer of technology to industry through software licensing, and international collaborations. Through the development of interactive Web-based graphical user interfaces, real-time 3-D visualization, and massively parallel computing, the project will transform the study of nanodusty plasmas, with benefits to researchers in advancing fundamental understanding, to the semiconductor industry in developing strategies to avoid nanoparticle contamination, and to the creation of engineered nanoparticles for applications such as photovoltaics and cancer treatment.This is a Cyber-Enabled Discovery and Innovation Program award and is co-funded by the Division of Computing and Communication Foundations in the CISE directorate, the Division of Materials Research and the Division of Mathematical Sciences in the MPS directorate and the Office of International Science and Engineering.