ABSTRACT

This Major Research Instrumentation award supports California State University Northridge (CSUN), a primarily undergraduate and minority-serving institution, to acquire its first mixed GPU/CPU high performance computing (HPC) cluster. The requested HPC cluster will enable CSUN research labs to expand the current scope and pursue new research ideas that need the support of large-scale simulations on a self-administrated machine. Specifically, it will allow the exploration of novel chemistry and new state of matter under extreme conditions; the design of novel functional and low-dimensional materials for the harvest and storage of renewable energy; the high-throughput screening of candidate organic and inorganic compounds; and the large-scale simulation studies of physical, chemical and electrochemical processes in materials synthesis and applications. The HPC cluster will greatly enhance the STEM education program at CSUN by providing necessary facilities for existing and newly created courses and by establishing research programs that broaden the participation of a diverse student population in advanced materials research. Computer simulations can greatly enhance the learning experience and efficiency by visualizing the atomic and electronic structures and relating them with the properties and functions of the molecules and materials.

The acquired HPC cluster will greatly enhance the activities and outcome of the research labs at CSUN by enabling large-scale screening of candidate compounds, high-throughput structure searches, constructions of ternary and quaternary phase diagrams, and thermodynamic modeling of multi-phase systems. Specifically, the labs of the PIs, the senior personnel, and other faculty members will explore the following areas of materials and solid-state chemistry: 1) the study of novel oxidation states of elements, the transformations of structures and properties of materials and minerals under high pressure and other conditions in the interior of large planets; 2) large-scale atomistic simulations of electrochemical processes and the corresponding evolution of nanostructures in metal-oxygen, metal-sulfur and new aqueous redox flow batteries; 3) developing computational methods to model the thermodynamic and fluid dynamic processes of nanoparticle formation and assembly in quantum and classical liquids during laser ablation; 4) designing new 2D materials, polymer electrolytes, carbon quantum dots, metallic glasses, hydroflurocarbon replacements and new hydrogenation catalysts through large-scale screening of the candidate materials and the understanding of related chemical processes and mechanisms.

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.

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