CRIF: Purchase of a Resource for Computational Chemistry

CRIF：购买计算化学资源

• 批准号: 0443511
• 负责人: Joseph Ackerman
• 金额: $ 11.63万
• 依托单位: Washington University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2005
• 资助国家: 美国
• 起止时间: 2005-02-01 至 2008-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0443511&HistoricalAwards=false
• 关键词: CRIF; Purchase; Resource; Computational; Chemistry

With support from the Chemistry Research Instrumentation and Facilities - Multiuser Instrument Acquisition (CRIF) Program, the Department of Chemistry at Washington University will acquire a cluster of dual-processor computer servers; a file server; workstations for interactive use; and a comprehensive suite of software to be installed both on the requested hardware plus on machines at the Washington University Center for Scientific Parallel Computing. This equipment will enhance research in a number of areas including a) parallel implementation of Bayesian probability theory applied to NMR data analysis; b) multi-scale modeling of sol-gel materials; c) chemical-shift computations in solid-state NMR; d) computational studies to support experiments on isostructural doping of molecular semiconductors; e) computational studies of molecular electronic circuit components and in support of surface chemical analyses; and f) molecular modeling of polymer chain structure and dynamics in the bulk and within domains of shell crosslinked nanoparticles, also in support of experimental studies. This equipment will enhance undergraduate and graduate education in the Chemistry Department through instruction in the theory and practice of modern computational chemistry. Access to a state-of-the-art computational facility with a complete range of chemistry software will encourage graduate and undergraduate researchers to develop expertise with modern computational methods, which will both enhance their mastery of chemical concepts and contribute synergistically to their experimental research programs. Two of the major users will develop cluster-optimized parallel versions of software of great utility in the analysis of NMR data. These codes will be broadly disseminated and could make major impacts, given the economy of modern cluster hardware. Lastly, the investigators' experiences configuring the system and all workshop and tutorial materials will be posted on the web; this will assist chemists at other sites in the acquisition and use of similar facilities.

在化学研究仪器和设施-多用户仪器获取（CRIF）计划的支持下，华盛顿大学化学系将获得一个双处理器计算机服务器集群；文件服务器；交互使用的工作站；以及一套全面的软件，可以安装在所需的硬件和华盛顿大学科学并行计算中心的机器上。该设备将加强在许多领域的研究，包括a)应用于核磁共振数据分析的贝叶斯概率论的并行实施；B)溶胶-凝胶材料的多尺度建模；c)固体核磁共振中的化学位移计算；D)计算研究以支持分子半导体的同工结构掺杂实验；E)分子电子电路元件的计算研究和支持表面化学分析；f)聚合物链结构的分子模型和动力学在壳交联纳米颗粒的体积和范围内，也支持实验研究。该设备将通过讲授现代计算化学的理论和实践来加强化学系的本科和研究生教育。使用最先进的计算设备和完整的化学软件将鼓励研究生和本科生研究人员发展现代计算方法的专业知识，这将提高他们对化学概念的掌握，并为他们的实验研究项目做出协同贡献。两个主要用户将开发集群优化的软件并行版本，在核磁共振数据分析中具有很大的实用性。考虑到现代集群硬件的经济性，这些代码将广泛传播，并可能产生重大影响。最后，研究人员配置系统的经验和所有的研讨会和教程材料将在网上发布；这将有助于其他地点的化学家获得和使用类似的设施。