A Multi-Core Cluster for Molecular and Materials Modeling Applications

用于分子和材料建模应用的多核集群

• 批准号: 1033179
• 负责人: David Ford
• 金额: $ 7万
• 依托单位: University of Massachusetts Amherst
• 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: 2010-08-15 至 2011-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1033179&HistoricalAwards=false
• 关键词: Multi; Core; Cluster; Molecular; Materials

1033179FordThis project provides funding for the purchase of a 32-processor, 192-core computer cluster for research in molecular and materials modeling in the Chemical Engineering Department at the University of Massachusett, Amherst.Intellectual Merit: This computing facility allows the study of large model systems across multiple length and time scales, as well as systematic parametric analyses using a range of modeling techniques including molecular computer simulation and quantum chemistry. The equipment will serve the computation needs of at least seven research projects in the groups of five faculty members. David Ford's group will use the cluster for classical density functional theory calculations on solid-fluid equilibrium and also for stochastic modeling of colloidal self-assembly processes. Peter Monson's group will use the new facilities for research projects on the dynamics of fluids confined in porous materials. Dimitrios Maroudas' group will use the equipment for their research on multiscale modeling related to the surface engineering of metals and semiconductors and plasma processing of carbon nanostructures. Furthermore, several collaborative projects across the groups will be supported. T.J. (Lakis) Mountziaris works with Maroudas on modeling the doping and synthesis of core/shell semiconductor nanocrystals, while Scott Auerbach works with Monson to model the self-assembly of ordered nanoporous materials, specifically zeolites.Broader Impact: A commonality among the research projects to be supported by the new computing facilities is fundamental research in molecular and materials modeling in areas where there is a close connection with practical application. As an example, the development of new types of porous materials with properties tailored for specific applications is a major area of research throughout the world. Understanding of how the collective behavior of adsorbedmolecules is influenced by the microstructure of the porous material can contribute significantly in this effort. The investigators have reached the point where adsorption experiments can be accompanied by a much more sophisticated understanding of the structure. Monson's projects in this area could provide a foundation for new approaches to the characterization of porous materials. The range of potential impact extends across the range of applications of porous materials. Similar connections to application exist for all of the fundamental research projects to be impacted by the new facilities.Research in the department has consistently had a strong educational component through the involvement of graduate students, postdoctoral scholars and undergraduates. The equipment requested will be used by 20 graduate students and 6 postdoctoral researchers, as well as undergraduates engaged in independent study projects. The junior researchers involved will learn important techniques in parallel computation for engineering applications. The faculty involved have an established record of bringing molecular and materials modeling into the Chemical Engineering curriculum and these activities will be supported by the new facilities.

1033179福特该项目提供资金用于购买 32 处理器、192 核计算机集群，用于马萨诸塞大学阿默斯特分校化学工程系的分子和材料建模研究。智力优点：该计算设施允许研究大型模型跨多个长度和时间尺度的系统，以及使用一系列建模技术（包括分子计算机模拟和量子化学）的系统参数分析。该设备将满足由五名教员组成的小组中至少七个研究项目的计算需求。大卫·福特的小组将使用该簇进行固液平衡的经典密度泛函理论计算以及胶体自组装过程的随机建模。彼得·蒙森（Peter Monson）的小组将使用新设施进行有关多孔材料中流体动力学的研究项目。 Dimitrios Maroudas 的团队将使用该设备进行与金属和半导体表面工程以及碳纳米结构等离子体处理相关的多尺度建模研究。此外，还将支持多个跨小组的合作项目。 T.J. (Lakis) Mountziaris 与 Maroudas 合作对核/壳半导体纳米晶体的掺杂和合成进行建模，而 Scott Auerbach 与 Monson 合作对有序纳米多孔材料（特别是沸石）的自组装进行建模。 更广泛的影响：研究项目之间的共性新计算设施支持的是与实际应用密切相关的分子和材料建模领域的基础研究。例如，开发具有针对特定应用的特性的新型多孔材料是全世界的一个主要研究领域。了解多孔材料的微观结构如何影响吸附分子的集体行为可以为这项工作做出重大贡献。研究人员已经达到了这样的程度：吸附实验可以伴随着对结构的更复杂的理解。蒙森在这一领域的项目可以为多孔材料表征的新方法奠定基础。潜在影响的范围延伸到多孔材料的应用范围。所有受新设施影响的基础研究项目都与应用存在类似的联系。通过研究生、博士后学者和本科生的参与，该系的研究一直具有很强的教育成分。所需设备将供20名研究生和6名博士后研究人员以及从事独立研究项目的本科生使用。参与的初级研究人员将学习工程应用并行计算的重要技术。相关教师在将分子和材料建模引入化学工程课程方面有着良好的记录，这些活动将得到新设施的支持。