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).
