A Parallel Processing Facility for Computational Chemistry and Materials Modeling

9871124JordanA多处理器计算机系统，用于新材料的建模和设计，将获得主要研究仪器项目的资助。该设备的研究应用包括凝胶和纳米复合材料性质的模拟，有机分子和聚合物与表面相互作用的建模，对超临界CO2中的溶解度的微观理解，开发对大分子进行电子结构计算的易于处理的方法，以及建立缺陷和杂质在半导体表面反应中的作用。这些计算机硬件将由美国国家科学基金会的主要研究仪器项目提供资金，不仅将为匹兹堡大学理论/计算化学和化学工程的五个研究小组提供急需的计算机能力提升，而且还将极大地促进我们在这些小组及其外部合作者之间开展新的跨学科项目的努力。计算机硬件还将为学生提供开发并行处理架构软件的宝贵经验，并将使pi能够更好地利用国家超级计算中心的大规模并行设施

9871124JordanA multiprocessor computer system for use in modeling and design of new materials will be acquired with funding from the Major Research Instrumentation program. Research applications of this equipment include simulation of the properties of gels and nanocomposites, modeling of the interactions of organic molecules and polymers with surfaces, developing a microscopic understanding of solubility in supercritical CO2, developing tractable methods for carrying out electronic structure calculations on large molecules, and establishing the role of defects and impurities on reactions on semiconductor surfaces. %%%The computer hardware, that will be acquired with funds from the National Science Foundation's Major Research Instrumentation program, will not only provide five research groups in theoretical/computational chemistry and chemical engineering at the University of Pittsburgh with a much needed boost in computer power but will also greatly foster our efforts in undertaking new interdisciplinary projects among these groups and their external collaborators. The computer hardware will also provide students with valuable experience in developing software for parallel processing architecture, and will enable the PIs to better exploit the massively parallel facilities at the National Supercomputing Centers.***