A Multiprocessor Computing System for Nanoscale Science and Engineering Research in Chemical Engineering

蒙森，彼得A.，等人，马萨诸塞州-Amherst的"用于化学工程中纳米尺度科学和工程研究的多处理器计算系统"。"这笔赠款为马萨诸塞州大学化学工程系购买64处理器并行计算机系统提供资金，用于纳米级科学和工程的建模研究。该计算设施将允许跨多个长度和时间尺度研究大型模型系统，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）进行系统参数分析。该设备将服务于五个教师组的八个研究项目的计算需求。彼得蒙森的小组将使用新的设施进行研究项目的流体限制在纳米多孔材料，固-流体相平衡和模拟纳米多孔材料的生长。Dimitrios Maroudas的团队将使用这些设备进行电子材料生长、加工和可靠性的多尺度建模研究。菲利普威斯特摩兰的小组将使用他们的工作在反应工程中应用计算量子化学的设施。此外，斯科特奥尔巴赫教授的小组将使用他的工作模拟吸附和沸石分子筛反应的设施。Jeffery Davies的研究小组将利用这些设施进行自由表面流动中的输运模型研究，并将其应用于微流体学。更广泛的影响：新计算设施支持的研究项目中的一个主要主题是在与实际应用密切相关的领域进行基础纳米科学和工程研究。例如，为特定应用开发具有纳米级特性的新型多孔材料是全世界研究的一个主要领域。理解吸附分子的集体行为如何受到多孔材料的纳米结构的影响，可以在这方面做出重大贡献。PI正在接近的点，吸附实验可以伴随着一个更复杂的理解的结构在小的长度尺度。彼得蒙森在这方面的项目可以提供一个基础的新方法来表征多孔材料。其影响范围横跨多孔材料的应用范围，从传统领域如吸附和催化到新兴的纳米技术应用，这些应用利用了小尺度结构的细节。通过研究生，博士后学者和本科生的参与，该部门的研究一直具有很强的教育成分。所要求的设备将由15名研究生、8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中并行计算的重要技术。参与的教师有一个将纳米科学和工程建模纳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。

Monson, Peter A., et alU of Massachusetts - Amherst "A Multiprocessor Computing System for Nanoscale Science and Engineering Research in Chemical Engineering."This grant provides funding for the purchase of a 64-processor parallel computer system for modeling research in nanoscale science and engineering in the Chemical EngineeringDepartment at the University of Massachusetts. This computing facility will allow 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 eight research projects in the groups of five faculty. Peter Monson's group will use the new facilities for research projects on fluids confined in nanoporous materials, solid-fluid phase equilibrium and modeling the growth of nanoporous materials. Dimitrios Maroudas' group will use the equipment for their research on multiscale modeling of growth, processing and reliability of electronic materials. Phillip Westmoreland's group will use the facilities for their work in applying computational quantum chemistry in reaction engineering. In addition adjunct professor Scott Auerbach's group will use the facilities for his work on modeling adsorption and reaction in zeolite molecular sieves. Jeffery Davies's group will use the facilities for his work on modeling transport in freesurface flows with application in microfluidics.Broader Impact: A predominant theme among the research projects to be supported by the new computing facilities is fundamental nanoscale science and engineering research in areas where there is a close connection with practical application. As an example, the development of new types of porous materials with nanoscale properties tailored for specific applications is a major area of research throughout the world. Understanding of how the collective behavior of adsorbed molecules is influenced by the nanostructure of the porous material can contribute significantly in this effort. The PIs are approaching the point where adsorption experiments can be accompanied by a much more sophisticated understanding of the structure at small length scales. Peter Monson's project in this area could provide a foundation for new approaches to the characterization of porous materials. The range of impact extends across the range of applications of porous materials from traditional areas such as adsorption and catalysis to emerging nanotechnology applications which exploit details of the small scale structure.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 15 graduate students, 8 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 nanoscale science and engineering modeling into the Chemical Engineering curriculum and these activities will be supported by the new facilities.