IMR: Acquisition of a Multi-purpose High Resolution X-ray Diffraction User Facility for Materials Research and Education

这项提案要求获得资金，用于购买节点的Linux集群，用于生物和纳米材料模拟。该集群将由物理学、材料科学与工程和化学工程四个跨学科研究小组共享使用。它将与北卡罗来纳州的高性能计算小组合作进行维护，主要供研究生和博士后用于满足他们的研究要求。该小组目前的研究横跨计算物理、材料科学和结构生物学，重点放在纳米技术和生物物理应用上。该集群将用于的研究项目包括模拟生物分子，如溶剂化DNA和蛋白质，蛋白质聚集和分子识别现象的动力学，通过分子电子系统的量子传输研究，纳米压痕研究，纳米流体，智能材料，等等。这项研究跨越了许多长度和时间尺度，因此通常需要多尺度方法。正在使用的模拟技术范围从最精确的最先进的量子化学方法，到连续谱长度尺度的有限元和相场方法。这是一项材料研究仪器(IMR)建议，旨在获得一个计算机集群，用作生物和纳米材料建模和学生培训的研究工具。该集群将由北卡罗来纳州的四个研究小组共享，并将保持和提高这些小组的研究竞争力。虽然预计将使用该集群将带来的所有计算周期，但任何多余的周期都将免费捐赠给更大的NC State研究社区，从而确保这一重要计算资源的最大影响和利用。利用这一设施进行的研究将对生物和纳米技术的新材料和模拟技术的发展产生广泛的影响。后者包括优化微结构的材料、亚微米级的探针、与微电子工业相关的材料的机械性能以及用于纳米电子应用的分子系统等主题。生物学研究的应用包括对蛋白质聚集、微阵列、DNA和溶剂化蛋白质的化学和机械性质的新理解，以及对分子识别现象的理解。

This proposal requests funds for the acquisition of a 64-node Linux cluster for bio- and nano-materials simulations. The cluster will be a shared facility to be used by four interdisciplinary research groups in Physics, Materials Science and Engineering, and Chemical Engineering. It will be maintained in partnership with NC State's High Performance Computing group, and used primarily by graduate and postdoctoral students in fullfillment of their research requirements. Current research of the group cuts across computational physics, materials science, and structural biology, with an emphasis on nanotechnology and biophysics applications. Research projects for which the cluster will be used include simulations of biomolecules such as solvated DNA and proteins, dynamics of protein aggregation and molecular recognition phenomena, investigation of quantum transport through molecular electronic systems, studies of nanoindentation, nanofluidics, smart materials, and many more. The research cuts across many length and time scales, and therefore typically requires a multiscale approach. Simulation technology in use ranges from state-of-the art quantum chemistry methods at its most accurate, to finite-element and phase-field approaches at the continuum length scale.This is an Instrumentation for Materials Research (IMR) proposal aimed at acquiring a computer cluster to be used as a research tool for bio- and nano-materials modeling and student training. The cluster is to be shared by four research groups at NC State, and will maintain and enhance the research competitiveness of the groups. While expecting to use all of the computational cycles that this cluster would bring, any excess cycles will be donated free of charge to the larger NC State research community, thereby ensuring maximum impact and utilization of this important computational resource. The research that will take advantage of this facility will have a broad impact on the development of new materials and simulation technology for bio- and nanotechnology. The latter include topics such as materials with optimized microstructures, probes for the sub-micron scale, mechanical properties of materials relevant for the microelectronics industry, and molecular systems for nanoelectronic applications. Biological research applications include new understanding of protein aggregation, microarrays, the chemical and mechanical properties of DNA and solvated proteins, and understanding of molecular recognition phenomena.