MRI: Acquisition of a Computer 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计算机集群

• 批准号: 1039925
• 负责人: Brent Krueger
• 金额: $ 29.99万
• 依托单位: Hope College
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2010
• 资助国家: 美国
• 起止时间: 2010-10-01 至 2014-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1039925&HistoricalAwards=false
• 关键词: MRI; Acquisition; Computer; Cluster; Undergraduate

With this award from the Major Research Instrumentation (MRI) program, Professor Brent P. Krueger and colleagues William Polik of Hope College, Scott E. Feller of Wabash College, Keith T. Kuwata of Macalaster College and Daniela Kohen from Carleton College will acquire a computer cluster for computational research and education. It will support projects at Wabash College and Carleton College focused on molecular dynamics and Monte Carlo simulations to study aluminosilicates (zeolites) that act as gas absorbents and to investigate problems in membrane biophysics such as polyunsaturated fatty acids in lipid-protein interactions. Quantum mechanical methods will be used to support projects at Hope College, Ripon College, Temple University and the University of Wisconsin-River Falls including computation of highly accurate potential energy surfaces to interpret molecular spectra and predict reaction pathways, studies of silver-based catalysts, characterization of electronically excited states and solvation effects for a variety of systems, and the photochemical deoxygenation of aromatic sulfoxides and selenoxides. Combined quantum chemical and statistical/dynamical calculations will be employed at Hope College, Macalaster College, and Grand Valley State College to model fluorescent probe behavior, to study high-energy intermediates that impact atmospheric chemistry, and to investigate the formation, aging, and radiative properties of tropospheric aerosols, which impact air quality, visibility, and global climate change.Computer systems and clusters of computers are used by chemists and biochemists to investigate reactions and the properties of chemicals and materials using theoretical models and programs. The computer calculations are used, often along with experimental data, to model and better understand many types of complex chemical and biological phenomena. They are also used to predict results and guide experiments. This resource will be used in research and in course work by undergraduate students and faculty at eight institutions training them in computational chemistry methodology with a modern computer system.

在主要研究仪器(MRI)项目的这一奖项下，霍普学院的Brent P.Krueger教授及其同事William Polik、Wabash学院的Scott E.Feller、Macalaster学院的Keith T.Kuwata和Carleton学院的Daniela Kohen将获得用于计算研究和教育的计算机集群。它将支持Wabash学院和Carleton学院专注于分子动力学和蒙特卡洛模拟的项目，以研究作为气体吸收剂的铝硅酸盐(沸石)，并调查膜生物物理中的问题，如脂-蛋白质相互作用中的多不饱和脂肪酸。量子力学方法将用于支持霍普学院、里彭学院、坦普尔大学和威斯康星河瀑布大学的项目，包括计算高精度的势能面以解释分子光谱和预测反应路径，银基催化剂的研究，各种体系的电子激发态和溶剂化效应的表征，以及芳香族亚硫醚和硒氧化物的光化学脱氧。霍普学院、Macalaster学院和大谷州立学院将使用量子化学和统计/动力学相结合的计算方法来模拟荧光探测器的行为，研究影响大气化学的高能中间体，并调查影响空气质量、能见度和全球气候变化的对流层气溶胶的形成、老化和辐射特性。化学家和生物化学家使用计算机系统和计算机集群来研究反应以及使用理论模型和程序的化学品和材料的性质。计算机计算通常与实验数据一起使用，以模拟和更好地理解许多类型的复杂化学和生物现象。它们也被用来预测结果和指导实验。这一资源将用于八个机构的本科生和教职员工的研究和课程工作，用现代计算机系统对他们进行计算化学方法论培训。