MRI: Acquisition of a High Performance Computing Cluster for Undergraduate Chemistry Research and Teaching by the Midwest Undergraduate Computational Chemistry Consortium (MU3C)

MRI：中西部本科生计算化学联盟 (MU3C) 收购用于本科生化学研究和教学的高性能计算集群

• 批准号: 1919571
• 负责人: Brent Krueger
• 金额: $ 40.04万
• 依托单位: Hope College
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2019
• 资助国家: 美国
• 起止时间: 2019-08-01 至 2023-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1919571&HistoricalAwards=false
• 关键词: MRI; Acquisition; Performance; Computing; Cluster

The acquisition of a high-performance computing system by the Midwest Undergraduate Computational Chemistry Consortium (MU3C) will enable undergraduate students and their faculty mentors at a diverse set of 17 colleges and universities to use computational chemistry to advance our understanding of multiple basic and applied phenomena in terms of the properties of individual atoms and molecules. Fundamental research topics will advance prediction of environmental chemistry, explanation of reaction mechanisms, design of new materials and new catalysts, understanding of spectroscopy and excited state dynamics, and the development of new molecular dynamics methods. During the three years of the grant, MU3C faculty will train over 140 undergraduates to conduct computational chemistry research and to communicate their results at professional scientific conferences. Over 5000 undergraduates will use the computing system as part of their study of general, organic, inorganic, physical, and biological chemistry. MU3C includes institutions serving large numbers of first-generation college students, students eligible for Pell grants, and underrepresented minority students.The project will provide 40 new CPU-based compute nodes and four new GPU-based compute nodes (32 GPUs) combined with 40 existing CPU-based compute nodes to yield a computer cluster well-suited to the broad range of research undertaken by MU3C's collaborative teams of faculty and undergraduate students. The new CPU-based compute nodes will have 256 GB of RAM, compared to 24 GB in the existing CPU-based nodes, enabling a variety of demanding quantum chemical (QC) calculations that cannot be executed on the current MU3C cluster. The new GPU-based compute nodes will replace existing GPU-based nodes that, because of their age, will soon be unable to run current versions of computational software. The existing CPU-based nodes are still useful for a variety of modestly-demanding QC calculations. The combined power of all three types of compute nodes will provide enough capacity to support the growing MU3C consortium, which has doubled in the number of research groups since its last MRI award. The research projects undertaken by these groups will contribute to a number of fields as described above. For example, calculations using DLPNO-CCSD(T) and CASSCF/NEVPT theories will aid the design of new catalysts in which expensive 2nd and 3rd row transition metals are replaced by inexpensive 1st row transition metals; calculations using EOM-CCSD(dT) theories will model complex reaction mechanisms to aid prediction of the evolution of atmospheric peroxides; calculations using time-dependent density functional theory will help explain the novel enhanced luminescence of ?magic-sized? quantum dots; and calculations using Monte Carlo methods will aid the design of new zeolite materials for the selective capture and sequestration of atmospheric CO2. Over two dozen different projects will advance our understanding of chemistry while preparing a broad set of undergraduate students for careers in STEM fields.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.

中西部本科生计算化学联盟（MU3C）收购的高性能计算系统将使17所学院和大学的本科生和他们的教师导师能够使用计算化学来推进我们对单个原子和分子性质方面的多种基本和应用现象的理解。基础研究课题将促进环境化学的预测、反应机理的解释、新材料和新催化剂的设计、光谱学和激发态动力学的理解以及新的分子动力学方法的发展。在三年的资助期间，MU3C学院将培训140多名本科生进行计算化学研究，并在专业科学会议上交流他们的成果。超过5000名本科生将使用该计算系统作为他们学习普通化学、有机化学、无机化学、物理化学和生物化学的一部分。MU3C包括服务大量第一代大学生、有资格获得佩尔助学金的学生和代表性不足的少数民族学生的机构。该项目将提供40个新的基于cpu的计算节点和4个新的基于gpu的计算节点（32个gpu），与40个现有的基于cpu的计算节点相结合，形成一个计算机集群，非常适合MU3C的教师和本科生合作团队进行的广泛研究。新的基于cpu的计算节点将拥有256gb的RAM，而现有的基于cpu的节点只有24gb的RAM，能够执行当前MU3C集群无法执行的各种苛刻的量子化学（QC）计算。新的基于gpu的计算节点将取代现有的基于gpu的节点，因为它们的年龄，将很快无法运行当前版本的计算软件。现有的基于cpu的节点对于各种要求不高的QC计算仍然很有用。这三种类型的计算节点的综合能力将提供足够的能力来支持不断增长的MU3C联盟，自上次获得MRI奖以来，该联盟的研究小组数量增加了一倍。这些小组进行的研究项目将有助于上文所述的若干领域。例如，使用DLPNO-CCSD(T)和CASSCF/NEVPT理论的计算将有助于设计新的催化剂，其中昂贵的第二和第三行过渡金属被廉价的第一行过渡金属取代；使用EOM-CCSD（dT）理论的计算将模拟复杂的反应机制，以帮助预测大气过氧化物的演变；使用时间相关密度泛函理论的计算将有助于解释魔法大小的？量子点;使用蒙特卡罗方法的计算将有助于设计用于选择性捕获和封存大气二氧化碳的新型沸石材料。超过24个不同的项目将促进我们对化学的理解，同时为广泛的本科生在STEM领域的职业生涯做好准备。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。

项目成果

The dehydrogenative oxidation of aryl methanols using an oxygen bridged [Cu–O–Se] bimetallic catalyst

氧桥[Cu−O−Se]双金属催化剂对芳基甲醇的脱氢氧化

• DOI: 10.1039/d1nj00712b
• 发表时间: 2021
• 期刊: New Journal of Chemistry
• 影响因子: 3.3
• 作者: Choudhury, Prabhupada;Behera, Pradyota Kumar;Bisoyi, Tanmayee;Sahu, Santosh Kumar;Sahu, Rashmi Ranjan;Prusty, Smruti Ranjita;Stitgen, Abigail;Scanlon, Joseph;Kar, Manoranjan;Rout, Laxmidhar
• 通讯作者: Rout, Laxmidhar

Synthesis, electronic structures, and reactivity of mononuclear and dinuclear low-valent molybdenum complexes in iminopyridine and bis(imino)pyridine ligand environments

亚氨基吡啶和双(亚氨基)吡啶配体环境中单核和双核低价钼配合物的合成、电子结构和反应性

• DOI: 10.1016/j.jinorgbio.2022.111744
• 发表时间: 2022
• 期刊: Journal of Inorganic Biochemistry
• 影响因子: 3.9
• 作者: Dissanayake, Asanka I.;Hollingsworth, Thilini S.;Kurup, Sudheer S.;Wannipurage, Duleeka;Hamilton, Patrick N.;Lord, Richard L.;Groysman, Stanislav
• 通讯作者: Groysman, Stanislav

Sulfide Oxidation by 2,6-Bis[hydroxyl(methyl)amino]-4-morpholino-1,3,5-triazinatodioxomolybdenum(VI): Mechanistic Implications with DFT Calculations for a New Class of Molybdenum(VI) Complex

• DOI: 10.1021/acs.inorgchem.1c00145
• 发表时间: 2021-05-13
• 期刊: INORGANIC CHEMISTRY
• 影响因子: 4.6
• 作者: Bullock, Cayden X.;Jamieson, Cooper S.;Kuo, Louis Y.
• 通讯作者: Kuo, Louis Y.

A Highly Stabilized Phosphonium Ylide that Forms Supramolecular Dimers in Solution and the Solid State

• DOI: 10.1002/chem.201904131
• 发表时间: 2019-10-25
• 期刊: CHEMISTRY-A EUROPEAN JOURNAL
• 影响因子: 4.3
• 作者: Kim, Min Ji;Luo, Stella M.;Cao, Dennis D.
• 通讯作者: Cao, Dennis D.

Mono-endo-6-N,N-diethylcarbamoyl and bis-endo,endo-6,12-N,N-diethylcarbamoyl derivatives of Tröger’s base. Synthesis and exo-endo isomerization study

Tröger碱的单内型6-N,N-二乙基氨基甲酰基和双内型,内型6,12-N,N-二乙基氨基甲酰基衍生物。

• DOI: 10.24820/ark.5550190.p011.183
• 发表时间: 2021
• 期刊: Arkivoc
• 影响因子: 0.9
• 作者: Dawaigher, Sami;Lindbäck, Emil;Strand, Daniel;Cederbalk, Anna;Winikoff, Stuart;Harmata, Michael;Snieckus, Victor;Wärnmark, Kenneth
• 通讯作者: Wärnmark, Kenneth