MRI: Acquisition of High Performance Computing Resources In Support of the Consortium for Computational Chemistry and Materials Sciences

该项目涉及东卡罗莱纳大学和nca&t大学，获得SGI Origin 3900系统，支持新开发的计算化学和材料科学联盟的研究。结合计算科学和工程方面的培训，基础设施支持3个核心和各种辅助研究项目。核心项目包括：Wurster’s Crown-based Devices的研究，电离辐射对材料和生物系统的影响研究，以及聚合物复合材料制造过程的建模和模拟。辅助项目包括：各种溶剂中的C60重定向建模，纳米尺度下材料变形建模，生物自适应和可重构系统的计算建模和仿真，协作网格计算和可视化的新研究工具。第一个核心项目研究一种新的、多功能的电化学活性类大环受体，具有广泛的应用（例如，从传感到催化再到分子磁性）。这项研究使用从头计算结构来指导化学合成，其结果然后用于改进未来的计算。第二部分解释了暴露于不同类型电离辐射的化学效应，重点是了解在双层冷冻玻璃、生物分子和组织中观察到的光谱结构的变化。第三部分研究了先进聚合物基复合材料制备过程中的化学和输运现象。新的物理模型包括输运现象中的多尺度效应、宏微观流动行为、嵌入纳米颗粒的流变输运和分散系统以及它们的多长度尺度相互作用。更广泛的影响：该活动侧重于培训和支持教师、学生和博士后应用和开发计算技术。培训包括高级课程和参与研究项目。这项工作促进了nca&； T（一个HBCU）和ECU（一个以女性为主的机构）中代表性不足的群体的研究培训。

This project involving East Carolina and NCA&T universities, acquiring SGI Origin 3900 systems, supports research of a newly developed Consortium for Computational Chemistry and Materials Science. Combined with training in computational science and engineering, the infrastructure supports 3 core and various ancillary research projects.Core Projects include: Studies on Wurster's Crown-based Devices, Studies of the Effects of Ionizing Radiation on Materials and Biological Systems, and Advances Polymer Composite Fabrication Process Modeling and Simulations. The ancillary projects include: Modeling C60 Reorientation in Various Solvents, Modeling Material Deformation at Nano Length Scales, Computational Modeling and Simulation of Bio-Inspired Adaptive and Reconfigurable Systems, and New Research tools for Collaborative Grid Computing and Visualization. The first core project studies a new, versatile electrochemically-active class of macrocyclic receptors with broad applications (e.g., from sensing to catalysis to molecular magnetism). This research uses ab initio calculations of structures to guide chemical synthesis whose results are then used to refine future calculations. The second interprets chemical effects of exposure to different types of ionizing radiation, concentrating on understanding the changes in the spectral structure observed in bi-layers of frozen glass, biomolecules, and tissue. The third studies chemical and transport phenomena during the fabrication of advanced polymer-based composite materials. New physical models including multi-scale effects in the transport phenomena, coupled with macro-micro flow behavior, rheological transport and dispersion system with embedded nano-particles, and their multi-length scale interactions are of particular interest.Broader Impact: The activity focuses on training and support for faculty, students, and postdocs to apply and develop computational techniques. The training includes advanced course work and participation in research projects. The work fosters research training for underrepresented groups at NCA&T (an HBCU) and ECU (a predominantly women's institution).