A Multi-Core Cluster for Molecular and Materials Modeling Applications

1033179ford本项目为马萨诸塞大学阿姆赫斯特分校化学工程系的分子和材料建模研究提供了购买32个处理器，192核计算机集群的资金。智力优势：该计算设施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。该设备将满足至少七个研究项目的计算需求，每个小组由五名教员组成。David Ford的研究小组将利用该簇进行固体-流体平衡的经典密度泛函理论计算，以及胶体自组装过程的随机建模。彼得·蒙森的研究小组将使用这些新设备来研究流体在多孔材料中的动力学。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处理相关的多尺度建模研究。此外，还将支持多个跨小组的协作项目。T.J. (Lakis) Mountziaris与Maroudas合作模拟掺杂和核/壳半导体纳米晶体的合成，而Scott Auerbach与Monson合作模拟有序纳米多孔材料的自组装，特别是沸石。更广泛的影响：新计算设施支持的研究项目的共同点是与实际应用密切相关的分子和材料建模领域的基础研究。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这样的地步：吸附实验可以伴随着对结构的更复杂的理解。Monson在这一领域的项目可以为表征多孔材料的新方法提供基础。潜在影响的范围延伸到多孔材料的应用范围。受新设施影响的所有基础研究项目都存在类似的应用联系。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名博士后以及从事自主研究项目的本科生使用。参与的初级研究人员将学习并行计算在工程应用中的重要技术。所涉及的教师在将分子和材料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。

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.