CRIF:MU Acquisition of a Computer Cluster for Green Energy Research

CRIF:MU 收购计算机集群用于绿色能源研究

• 批准号: 0946869
• 负责人: Charles Liotta
• 金额: $ 35万
• 依托单位: Georgia Tech Research Corporation
• 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: 2010-01-01 至 2012-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0946869&HistoricalAwards=false
• 关键词: CRIF; MU; Acquisition; Computer; Cluster

With this award from the Chemistry Research Instrumentation and Facilities: Departmental Multi-User Instrumentation program (CRIF:MU), Professor Charles L. Liotta and his colleagues Angelo Bongiorno, Jean-Luc E. Bredas, Rigoberto Hernandez and Charles D. Sherrill will acquire an energy efficient computer cluster to pursue fundamental theoretical and computational chemistry studies of broad relevance to issues in sustainable energy research. Projects that will be investigated include computational studies of: donor/acceptor interfaces in organic solar cells, organic supramolecular architectures and their potential as organic semiconductors and light-harvesting systems, dynamics of peptide nucleic acid for molecular electronics applications, model processes occurring on solid oxide fuel cells, simulations on the mechanism of formation and the electrical and electrochemical properties of nanostructured composites which are candidates for anode materials of improved lithium batteries. In parallel with these computational studies, other team members will focus on the development of improved theoretical and computational approaches which can provide more reliable results at a smaller cost in computer time and power expended including speedups of coupled cluster code by adapting it for Graphical Processing Units and improved methods for studying dynamics in nonequilibrium environments.A computer cluster is a group of linked processors that work in concert to achieve vastly more computational power that the individual computers. These are employed to investigate complex problems using computational methods based on theoretical models and programs. Such calculations, often used in conjunction with experimental data, allow chemists to better understand many types of complex chemical and biological phenomenon. This resource will be used by students and faculty at Georgia Tech and at the following institutions: Hampton U., Norfolk State U., U. of Puerto Rico, Westminster College and Bethel College.

获得化学研究工具和设施的奖项：部门多用户仪器计划（CRIF：MU），Charles L. Liotta教授和他的同事Angelo Bongiorno，Jean-Luc E. Bredas，Rigoberto Hernandez和Charles D. Sherrill将获得能源有效的计算机集群，以对可持续能源研究中的问题进行广泛相关的基本理论和计算化学研究。 将进行研究的项目包括：有机太阳能电池中的供体/受体界面，有机超分子体系结构及其作为有机半导体和轻度收获系统的潜力燃料电池，模拟形成机理的模拟以及纳米结构化复合材料的电化学和电化学特性，这些复合材料是改善锂电池的阳极材料的候选物。与这些计算研究同时，其他团队成员将专注于改进的理论和计算方法的开发，这些方法可以以较小的计算机时间和消耗成本提供更可靠的结果并改进了在非平衡环境中研究动态的方法。计算机群集是一组链接的处理器，它们共同起作用，以实现单个计算机比单个计算机更大的计算能力。这些被用于使用基于理论模型和程序的计算方法来研究复杂的问题。 这种计算通常与实验数据结合使用，使化学家可以更好地理解许多类型的复杂化学和生物学现象。佐治亚理工学院的学生和教职员工将使用此资源以及以下机构：汉普顿U.，诺福克州美国，波多黎各，威斯敏斯特学院和伯特利学院。