MRI: Acquisition of a GPU/CPU computing cluster for research and education in computational chemistry and materials

这项主要研究仪器奖支持加州州立大学北岭分校（CSUN），一个主要的本科生和少数族裔服务机构，获得其第一个混合GPU/CPU高性能计算（HPC）集群。请求的HPC集群将使CSUN研究实验室能够扩展当前的范围，并追求需要在自我管理的机器上支持大规模模拟的新研究思路。具体来说，它将允许在极端条件下探索新的化学和物质的新状态；用于可再生能源收集和储存的新型功能和低维材料的设计；候选有机和无机化合物的高通量筛选；以及材料合成和应用中物理、化学和电化学过程的大规模模拟研究。HPC集群将通过为现有和新创建的课程提供必要的设施，并通过建立研究项目，扩大不同学生群体对先进材料研究的参与，大大增强CSUN的STEM教育计划。计算机模拟通过将原子和电子结构可视化，并将它们与分子和材料的性质和功能联系起来，可以极大地提高学习经验和效率。获得的HPC集群将通过大规模筛选候选化合物、高通量结构搜索、三元和四元相图的构建以及多相系统的热力学建模，极大地增强CSUN研究实验室的活动和成果。具体而言，pi、高级人员和其他教职员工的实验室将探索材料和固态化学的以下领域：1)研究元素的新型氧化态，材料和矿物在高压和其他条件下的结构和性质的转变；2)金属-氧、金属-硫及新型水氧化还原液流电池中电化学过程及其纳米结构演化的大规模原子模拟；3)建立激光烧蚀过程中量子和经典液体中纳米颗粒形成和组装的热力学和流体动力学模型；4)通过对候选材料的大规模筛选和对相关化学过程和机理的了解，设计新型二维材料、聚合物电解质、碳量子点、金属玻璃、氢氟碳替代品和新型加氢催化剂。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

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.