Proposal Number: EPS -1010674 Institution: University of Nebraska Linked to: EPS-1010094 Institution: University of Puerto Rico Proposal Title: Collaborative Research: Cyberinfrastructure-enabled Computational Nanoscience for Energy Technologies
This EPSCoR Research Infrastructure Improvement (RII) Track-2 award builds a consortium of five universities and two computing centers in Nebraska (NE) and Puerto Rico (PR) for collaborative leadership in nanoscience for energy technologies. This consortium brings together the expertise and resources of both the jurisdictions to build a critical mass of computational materials scientists. The project will develop an adaptive cyberinfrastructure that provides access to local and national computing resources and provide research based education for postdoctoral fellows, graduate and undergraduate students in computational nanoscience. The consortium will enable new collaborative cutting-edge research in energy technologies, expand opportunities for research in four-year colleges, and increase the participation of underrepresented groups in STEM fields in both NE and PR.
Intellectual Merit The research is focused on exploring new functional properties of novel nanomaterials for energy efficient electronics and the development of nanocatalysts for energy applications. Predictive computational modeling efforts will provide routes for testing new ideas and guidance for optimized physical experimentation. The consortium members will work collaboratively in a modern computational environment linked with national resources such as the Open Science Grid and TeraGrid. Computational materials researchers and software developers in NE and PR will collaborate to create an Open Source Code Library (OSCL) of electronic structure and quantum chemistry codes and facilitate the design of new materials and nanostructures for efficient energy applications.
Broader Impacts The NE-PR consortium will expand and enhance the computational capabilities, networking possibilities for research and educational activities at the universities of NE and PR. The OSCL will serve as a repository of nanoscience codes which will benefit the computational nanoscience community. Overall, the consortium will bring together human resources and facilities of NE and PR across institutional, geographical and cultural boundaries and enable new collaborative cutting-edge research in energy technologies. This project will train a diverse, well-prepared, and internationally competent STEM workforce necessary to sustain the nation's competitive edge. The participation of Hispanic students in the cyber-workforce will be increased. The project includes a strong dissemination component aimed at engaging low-income, first generation pre-college students and teachers at underserved school districts, as well as raising the awareness of the general public about nanoscience.
," created a new, powerful, and integrated cyber-environment that allowed an interdisciplinary team of scientists in Nebraska and Puerto Rico to jointly develop transformative research discovery and innovation in computational materials science. The project addressed fundamental scientific issues relevant to grand challenges in energy-related technologies by exploring new functional properties of novel nanomaterials; provided research-based education for undergraduate and graduate students and postdoctoral fellows; and enhanced diversity in STEM disciplines. Power consumption by electronic devices is becoming an increasingly important energy problem. The development of novel materials and structures involving new functionalities and new paradigms for device operation is a necessary condition to address this challenge. Thrust 1 researchers explored non-traditional pathways to realize low-powered electronics and provided new insights into physical mechanisms responsible for resistive switching in ferroelectric tunnel junctions, which may form the basis for novel energy-efficient devices. Novel magnetoelectric heterostructures with enhanced magnetic response to electric fields were discovered, which opens a new direction in energy-efficient electronics by providing unexplored paradigms for device operation. Catalysis is fundamental to the conversion of fossil energy feedstocks. Developing new catalytic materials with enhanced efficiency is critical for advanced environmentally friendly energy technologies. Thrust 2 researchers explored new catalytic nanomaterials that are promising for enhanced reaction efficiency and developed new insights into basic electrocatalytic processes at water/electrode interfaces. They performed the first comprehensive study of catalytic activities of subnanometer gold clusters on titanium dioxide surfaces, which provided a quantitative assessment of the structure-activity relationship for the carbon monoxide oxidation. These results are beneficial for the design of cost-effective heterogeneous nanocatalysis for either fuel-cell or environmental applications. These scientific achievements in computational nanoscience were driven by the significant enhancement of the computational infrastructure in Nebraska and Puerto Rico. The computational infrastructure was enhanced through hardware and software acquisition. In Nebraska, these upgrades took place at the University of Nebraska’s Holland Computing Center. The supercomputer cluster known as Sandhills was significantly upgraded – a total of 62 high-memory nodes were added for a total of 2,416 computer cores. All are connected with QDR infiniband high-performance networking. Other significant cyberinfrastructure upgrades included six servers equipped with GPGPU hardware (General Purpose Graphical Processing Units). These upgrades were essential for the nanoscientists on this project, as the science requires complex calculations and the manipulation of large data sets. Total usage of HCC resources by nanoscientists associated with this project was over 64.8 million computer processing unit hours. Hardware alone is not sufficient for creating a usable computational environment. This project also provided multiple software products for nanoscience researches (Gaussian, MedeA, MS6.1, ATK and ADF2013 – electron transport). Besides these discipline-specific codes, ScaleMP was purchased to provide for up to 2TB of contiguous addressable memory. Allinea DDT was obtained to enhance our ability to debug and tune the performance of parallel codes. These latter acquisitions benefit much of campus beyond nanoscientists, just as they in turn have been able to access computational resources beyond those obtained through this award. Puerto Rican researchers benefited most directly by the use of HCC resources, but some key areas of knowledge were transferred as well. An "island grid" of University of Puerto Rico (UPR) machines was established, and several UPR researchers now run on the Open Science Grid (OSG) to complete their computational workflows. The UPR clusters incorporated ideas from HCC, with the exchange of key staff between HCC and UPR enabling new monitoring and other system level tools. An important component of the EPSCoR-RII Track-2 project was developing human resources through educating undergraduate and graduate students and training postdoctoral research associates, with emphasis on involving underrepresented groups. In the course of this project, Nebraska trained 16 undergraduates, 18 graduate students, and 17 postdocs. They were educated in developing and applying modern computational methods for the predictive modeling of industrially-important materials. Students learned modern computational methods, such as Parallel Programming, Cluster and Grid computing, and how to utilize XSEDE resources including OSG. The summer exchange program for undergraduate students provided invaluable hands-on experience and helped to develop skills suitable for their further research and development. Exchanges of students and postdocs promoted collaboration between the jurisdictions and enhanced outcomes of the research. The EPSCoR-RII Track-2 researchers were actively involved in organizing numerous outreach activities, including summer-long internships for high school students and NanoDays, a public outreach event that introduces nanoscience to audiences that might otherwise not encounter the subject.
