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.
