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福德该项目为购买32个配置器，192核计算机群集购买用于分子和材料建模的32核计算机群集，并在马萨诸塞州的化学工程系中进行分子和材料建模。化学。该设备将满足五个教职员工组的至少七个研究项目的计算需求。大卫·福特（David Ford）的小组将使用群集进行经典密度的功能理论计算，并在固体平衡上以及胶体自组装过程的随机建模。彼得·蒙森（Peter Monson）的小组将使用新的设施来研究有关限制在多孔材料中的流体动力学的研究项目。 Dimitrios Maroudas的小组将使用该设备来研究与金属和半导体的表面工程以及碳纳米结构的等离子体处理有关的多尺度建模。此外，将支持各个小组的几个协作项目。 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与实际应用密切联系。例如，开发新型的多孔材料具有针对特定应用程序量身定制的特性的主要研究领域。理解多孔材料的微观结构如何影响吸附物分子的集体行为会在这项工作中显着贡献。研究人员已经达到了吸附实验可以伴随着对结构的更复杂理解的地步。蒙森（Monson）在该领域的项目可以为多孔材料表征的新方法提供基础。潜在影响的范围扩展了多孔材料的应用范围。与新设施有关的所有基本研究项目也存在类似的联系。该部门的研究始终通过研究生，博士后学者和本科生的参与来拥有强大的教育组成部分。所要求的设备将由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的并行计算中的重要技术。涉及的教师拥有将分子和材料建模带入化学工程课程的既定记录，这些活动将得到新设施的支持。