A Multi-Core Cluster for Molecular and Materials Modeling Applications

这个项目为购买32个处理器、192个核心的计算机集群提供资金，用于马萨诸塞大学阿默斯特分校化工系的分子和材料建模研究。智能优点：这个计算设施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的参数分析。这些设备将满足至少7个研究项目的计算需求，这些项目由5名教职员工组成。大卫·福特的团队将使用该星系团进行经典密度泛函理论的固液平衡计算，并对胶体自组装过程进行随机建模。彼得·蒙森的团队将使用这些新设备进行多孔材料中流体动力学的研究项目。迪米特里奥斯·马鲁达斯的团队将使用这些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，还将支持各小组的几个协作项目。T.J.(Lakis)Muntziaris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合作对有序纳米孔材料，特别是沸石的自组装进行建模。广泛影响：新计算设施支持的研究项目中的一个共同点是分子和材料建模方面的基础研究，这些领域与实际应用密切相关。例如，开发具有为特定应用量身定做的性能的新型多孔材料是世界各地的主要研究领域。了解被吸附分子的集体行为如何受到多孔材料的微观结构的影响，可以在这方面做出重大贡献。研究人员已经达到了这样一个点，即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能为表征多孔材料的新方法提供基础。潜在影响的范围跨越了多孔材料的应用范围。对于所有受新设施影响的基础研究项目，都存在着类似的申请联系。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强大的教育成分。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自主学习项目的本科生使用。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。参与的教职员工有将分子和材料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。

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.