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

MRI:收购 GPU/CPU 计算集群,用于计算化学和材料的研究和教育

基本信息

  • 批准号:
    2117956
  • 负责人:
  • 金额:
    $ 45.52万
  • 依托单位:
  • 依托单位国家:
    美国
  • 项目类别:
    Standard Grant
  • 财政年份:
    2021
  • 资助国家:
    美国
  • 起止时间:
    2021-10-01 至 2024-09-30
  • 项目状态:
    已结题

项目摘要

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.
这一重大研究仪器奖支持加州州立大学北岭分校(CSUN)获得其首个混合GPU/CPU高性能计算(HPC)集群。所要求的HPC集群将使CSUN研究实验室能够扩大目前的范围,并追求需要在自我管理的机器上进行大规模模拟支持的新研究想法。具体地说,它将允许在极端条件下探索新的化学和物质的新状态;设计用于获取和储存可再生能源的新型功能和低维材料;高通量筛选候选有机和无机化合物;以及在材料合成和应用中对物理、化学和电化学过程进行大规模模拟研究。HPC群组将通过为现有和新创建的课程提供必要的设施,并通过建立研究计划来扩大不同学生群体对先进材料研究的参与,从而极大地加强CSUN的STEM教育计划。计算机模拟可以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,从而极大地提高学习体验和效率。收购的HPC集群将通过大规模筛选候选化合物、高通量结构搜索、构建三元和四元相图以及多相体系的热力学建模,极大地提高CSUN研究实验室的活动和成果。具体地说,PIS的实验室、高级人员和其他教员将探索以下材料和固态化学领域:1)研究元素的新氧化态,材料和矿物在高压和其他条件下在大行星内部的变化;2)大规模原子模拟金属-氧、金属-硫和新型水氧化还原液流电池中的电化学过程和相应的纳米结构演变;3)开发计算方法来模拟激光烧蚀过程中量子液体和经典液体中纳米粒子的形成和组装的热力学和流体动力学过程;4)通过对候选材料的大规模筛选以及对相关化学过程和机理的了解,设计新的2D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NSF的法定使命,并通过使用基金会的智力优势和更广泛的影响审查标准进行评估,被认为值得支持。

项目成果

期刊论文数量(3)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
The Relevance of Lithium Salt Solvate Crystals in Superconcentrated Electrolytes in Lithium Batteries
锂电池超浓电解质中锂盐溶剂化物晶体的相关性
  • DOI:
    10.3390/en16093700
  • 发表时间:
    2023
  • 期刊:
  • 影响因子:
    3.2
  • 作者:
    Klorman, Jake A.;Lau, Kah Chun
  • 通讯作者:
    Lau, Kah Chun
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Maosheng Miao其他文献

Chemistry under high pressure
高压下的化学
  • DOI:
    10.1038/s41570-020-0213-0
  • 发表时间:
    2020-09-14
  • 期刊:
  • 影响因子:
    51.700
  • 作者:
    Maosheng Miao;Yuanhui Sun;Eva Zurek;Haiqing Lin
  • 通讯作者:
    Haiqing Lin
Prediction of Core Electron Reactivity and High Oxidation States in Radium under High Pressure
高压下镭中核心电子反应性和高氧化态的预测
  • DOI:
    10.1021/acs.jpcc.2c04097
  • 发表时间:
    2022-07
  • 期刊:
  • 影响因子:
    3.7
  • 作者:
    Yihong Bai;Zhen Liu;Ling-Jun He;Fern;o Ortega;Rafeed Khleif;Yuanzheng Chen;Yuanhui Sun;Dadong Yan;Maosheng Miao
  • 通讯作者:
    Maosheng Miao
Mercury under Pressure acts as a Transition Metal: Calculated from First Principles Jorge Botana
压力下的汞充当过渡金属:根据第一原理 Jorge Botana 计算
  • DOI:
  • 发表时间:
    2015
  • 期刊:
  • 影响因子:
    0
  • 作者:
    Dadong Yan;Haiqing Lin;Yanming Ma;Maosheng Miao
  • 通讯作者:
    Maosheng Miao
Simple Route to Metal cyclo-N5− Salt: High-Pressure Synthesis of
制备金属环 N5-盐的简单途径:高压合成
  • DOI:
  • 发表时间:
    2018
  • 期刊:
  • 影响因子:
    0
  • 作者:
    Jianfu Li;Lei Sun;Xiaoli Wang;Hongyang Zhu;Maosheng Miao
  • 通讯作者:
    Maosheng Miao
Packing high-energy together: binding the power of pentazolate and high-valence metals with strong bonds
将高能打包在一起:以强键将喷他唑酯和高价金属的力量结合在一起
  • DOI:
    10.1016/j.matdes.2020.108820
  • 发表时间:
    2020-08
  • 期刊:
  • 影响因子:
    8.4
  • 作者:
    Wencai Yi;Lei Zhao;Xiaobing Liu;Xin Chen;Yonghao Zheng;Maosheng Miao
  • 通讯作者:
    Maosheng Miao

Maosheng Miao的其他文献

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{{ truncateString('Maosheng Miao', 18)}}的其他基金

CAREER: Chemical Trends of Elements Under Pressure and their Effects to Forms and Properties of Materials
职业:压力下元素的化学趋势及其对材料形态和性能的影响
  • 批准号:
    1848141
  • 财政年份:
    2019
  • 资助金额:
    $ 45.52万
  • 项目类别:
    Continuing Grant

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