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

Monson，Peter A.，et Alu of Massachusetts-Amherst“用于化学工程中纳米科学和工程研究的多处理器计算系统”。这笔赠款用于购买处理器并行计算机系统，用于在马萨诸塞大学化学工程系进行纳米科学和工程建模研究。这一计算设施将允许研究多个长度和时间尺度的大型模型系统，以及使用包括分子计算机模拟和量子化学在内的一系列建模技术进行系统参数分析。该设备将满足五名教员组成的小组的八个研究项目的计算需求。彼得·蒙森的团队将使用这些新设施进行纳米多孔材料中的流体、固液相平衡和纳米多孔材料生长模型等研究项目。迪米特里奥斯·马鲁达斯的团队将使用这些设备对电子材料的生长、加工和可靠性进行多尺度建模研究。菲利普·韦斯特摩兰的团队将使用这些设备，将计算量子化学应用于反应工程。此外，兼职教授斯科特·奥尔巴赫的团队将使用这些设备来模拟沸石分子筛中的吸附和反应。Jeffery Davies的团队将使用这些设备来模拟自由表面流动中的传输，并将其应用于微流体。广泛影响：在由新计算设施支持的研究项目中，主要主题是与实际应用密切相关的领域的基础纳米科学和工程研究。例如，为特定应用量身定做的具有纳米级性能的新型多孔材料的开发是世界各地的一个主要研究领域。了解吸附分子的集体行为如何受到多孔性材料的纳米结构的影响，可以在这一努力中做出重大贡献。PI正在接近这样一个点，在这个点上，吸附实验可以伴随着对小长度尺度上的结构的更复杂的理解。彼得·蒙森在这一领域的项目可能为表征多孔材料的新方法提供基础。影响范围涵盖了多孔材料的应用范围，从吸附和催化等传统领域，到利用小规模结构细节的新兴纳米技术应用。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强大的教育成分。所需设备将供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。参与的教员有将纳米级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.