A Multi-Core Cluster for Molecular and Materials Modeling Applications

1033179福特这个项目提供资金购买一个32处理器，192核心的计算机集群，用于研究分子和材料建模在化学工程系在马萨诸塞大学，阿默斯特。智力优点：这种计算设施允许跨多个长度和时间尺度研究大型模型系统，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的系统参数分析。该设备将服务于至少七个研究项目的计算需求，五名教员组成的小组。大卫福特的小组将使用集群的经典密度泛函理论计算的固体-流体平衡，也为随机建模的胶体自组装过程。彼得蒙森的小组将使用新的设施进行研究项目的流体动力学限制在多孔材料。Dimitrios Maroudas的团队将使用该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加工相关的多尺度建模研究。此外，还将支持各小组之间的几个合作项目。T. J.（Lakis）Mountziaris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奥尔巴赫与蒙森合作，对有序纳米多孔材料（特别是沸石）的自组装进行建模。由新的计算设施支持的研究项目的一个共同点是在分子和材料建模领域的基础研究，这些领域与实际应用例如，开发具有特定应用特性的新型多孔材料是全世界研究的一个主要领域。了解吸附分子的集体行为如何受到多孔材料微观结构的影响，可以在这方面做出重大贡献。研究人员已经达到了吸附实验可以伴随着对结构的更复杂的理解的地步。蒙森在这一领域的项目可以为多孔材料的表征提供新方法的基础。潜在影响的范围延伸到多孔材料的应用范围。所有的基础研究项目都受到新设施的影响，与应用程序存在类似的联系。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。所要求的设备将供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中并行计算的重要技术。参与的教师有一个既定的记录，将分子和材料建模到化学工程课程，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.