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。”这项赠款为马萨诸塞大学化学工程系购买用于纳米科学和工程建模研究的 64 处理器并行计算机系统提供资金。该计算设施将允许研究跨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师组成的八个研究项目的计算需求。彼得·蒙森（Peter Monson）的小组将使用新设施进行有关纳米多孔材料中流体限制、固液相平衡和纳米多孔材料生长建模的研究项目。 Dimitrios Maroudas 的团队将使用该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 (Phillip Westmoreland) 的团队将使用这些设施来开展在反应工程中应用计算量子化学的工作。此外，兼职教授斯科特·奥尔巴赫（Scott Auerbach）的团队将使用这些设施来模拟沸石分子筛的吸附和反应。 Jeffery Davies 的团队将使用这些设施进行自由表面流传输建模及其在微流体中的应用。 更广泛的影响：新计算设施支持的研究项目的一个主要主题是与实际应用密切相关领域的基础纳米科学和工程研究。例如，开发针对特定应用而定制的具有纳米级特性的新型多孔材料是全世界的一个主要研究领域。了解多孔材料的纳米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。 PI 正在接近这样的阶段：吸附实验可以伴随着对小长度尺度结构的更复杂的理解。彼得·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。影响范围遍及多孔材料的应用范围，从吸附和催化等传统领域到利用小尺度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，该系的研究始终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并行计算的重要技术。相关教师在将纳米科学和工程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。

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.