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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

NbZr_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys niobium-zirconium (Nb-Zr). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach \cite{PAW}. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Nb and Zr. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on NERSC-Perlmutter and OLCF-Summit using the VASP 6.3.2. The VASP calculations for every atomic structure have been performed in 2 main steps: 1. Starting from an ideal body-centered-cubic (BCC) structure, geometry optimization with low precision has been executed to perform a preliminary optimization of the atomic structure. The output for this calculations is available in the files 0.CONTCAR, 0.OUTCAR, rlx1.out. 2. Using the atomic structure resulting from the preliminary geometry optimization, a second geometry optimization has been performed using normal precision. The output for this calculations is available in the files CONTCAR, OUTCAR, rlx2.out, vaspout.h5, and vasprun.xml. Cases 1-10 have been run without generating the file 'vaspout.h5'. Every chemical composition sampled across the composition range in the dataset has its own directory. The convention used to name the directories for binary alloys is AXBY, where A and B refer to the constituents, whereas X and Y are positive integers that represent the number of atoms for each constituent and their values still sum up to 128. Each atomic structure associated with a specific chemical composition has its own sub-directory within the directory of the corresponding chemical composition. The sub-directories for each atomic structure for each chemical composition are named 'case-*', where * is a positive integer that spans all the values from 1 through 100, extremes included. The files contained in each sub-directory 'case-*' for each atomic structure are as follows: FILES contained in each subdirectory with name "case-N" where N ranges between 11 and 100, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. 0.POSCAR: input file that defines the atomic structure of a system 4. 0.CONTCAR: output file that provides the atomic positions and cell parameters after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 5. 0.OUTCAR: output file that contains detailed information about the progress of a calculation after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.out: file with diagnostic information about the execution of the first geometry optimization with precision variable set to PREC=Low in the INCAR file 7. POSCAR: input file that defines the atomic structure of a system after the first geometry optimization has been run at low precision. This represents the input for the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. CONTCAR: output file that provides the atomic positions and cell parameters after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 9. OUTCAR: output file that contains detailed information about the progress of a calculation after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.out: file with diagnostic information about the execution of the second geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. 13. CHGCAR: contains the charge density data of a system. This data is crucial for analyzing electronic structures, calculating electrostatic potential, and studying the distribution of charge in a crystal or molecular system FILES contained in each subdirectory with name "case-N" where N ranges between 1 and 10, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. {ID}.POSCAR: input file that defines the atomic structure of a system at the beginning of ID execution of geometry optimization with PREC=LOW 4. {ID}.CONTCAR: output file that provides the atomic positions and cell parameters at the end of ID execution of geometry optimization with PREC=LOW in the INCAR file 5. {ID}.OUTCAR: output file that contains detailed information about the progress of a calculation after the ID execution of geometry optimization that has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.{ID}.out: file with diagnostic information about the execution of the ID execution of the geometry optimization with precision variable set to PREC=Low in the INCAR file 7. N{ID}.POSCAR: input file that defines the atomic structure of a system after the geometry optimization run at low precision. This represents the input for the ID execution of the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. N{ID}.CONTCAR: output file that provides the atomic positions and cell parameters after the ID execution of the geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 9. N{ID}.OUTCAR: output file that contains detailed information about the progress of a calculation after the ID execution of the geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.{ID}.out: file with diagnostic information about the ID execution of geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. 13. CHGCAR: contains the charge density data of a system. This data is crucial for analyzing electronic structures, calculating electrostatic potential, and studying the distribution of charge in a crystal or molecular system This research is sponsored by the Artificial Intelligence Initiative as part of the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. This work used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725, under Directorate Discretionary awards MAT025 (Materials Science) and LRN026 (Machine Learning), and INCITE award MAT201. This work also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, under award ERCAP0025216. REFERENCES (1) Kresse, G. & Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. review B 47, 558 (1993). (2) Kresse, G. & Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium. Phys. Rev. B 49, 14251 (1994) (3) Kresse, G. & Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. materials science 6, 15–50 (1996) (4) Kresse, G. & Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. review B 54, 11169 (1996) (5) Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. review b 59, 1758 (1999)

36 MATERIALS SCIENCE↗
DOE OSTI2024

TaZr_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys tantalum-zirconium (Ta-Zr). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach \cite{PAW}. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Ta and Zr. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on NERSC-Perlmutter and OLCF-Summit using the VASP 6.3.2. The VASP calculations for every atomic structure have been performed in 2 main steps: 1. Starting from an ideal body-centered-cubic (BCC) structure, geometry optimization with low precision has been executed to perform a preliminary optimization of the atomic structure. The output for this calculations is available in the files 0.CONTCAR, 0.OUTCAR, rlx1.out. 2. Using the atomic structure resulting from the preliminary geometry optimization, a second geometry optimization has been performed using normal precision. The output for this calculations is available in the files CONTCAR, OUTCAR, rlx2.out, vaspout.h5, and vasprun.xml. Cases 1-10 have been run without generating the file 'vaspout.h5'. Every chemical composition sampled across the composition range in the dataset has its own directory. The convention used to name the directories for binary alloys is AXBY, where A and B refer to the constituents, whereas X and Y are positive integers that represent the number of atoms for each constituent and their values still sum up to 128. Each atomic structure associated with a specific chemical composition has its own sub-directory within the directory of the corresponding chemical composition. The sub-directories for each atomic structure for each chemical composition are named 'case-*', where * is a positive integer that spans all the values from 1 through 100, extremes included. The files contained in each sub-directory 'case-*' for each atomic structure are as follows: FILES contained in each subdirectory with name "case-N" where N ranges between 11 and 80, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. 0.POSCAR: input file that defines the atomic structure of a system 4. 0.CONTCAR: output file that provides the atomic positions and cell parameters after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 5. 0.OUTCAR: output file that contains detailed information about the progress of a calculation after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.out: file with diagnostic information about the execution of the first geometry optimization with precision variable set to PREC=Low in the INCAR file 7. POSCAR: input file that defines the atomic structure of a system after the first geometry optimization has been run at low precision. This represents the input for the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. CONTCAR: output file that provides the atomic positions and cell parameters after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 9. OUTCAR: output file that contains detailed information about the progress of a calculation after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.out: file with diagnostic information about the execution of the second geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. 13. CHGCAR: contains the charge density data of a system. This data is crucial for analyzing electronic structures, calculating electrostatic potential, and studying the distribution of charge in a crystal or molecular system FILES contained in each subdirectory with name "case-N" where N ranges between 1 and 10 and between 81 and 100, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. {ID}.POSCAR: input file that defines the atomic structure of a system at the beginning of ID execution of geometry optimization with PREC=LOW 4. {ID}.CONTCAR: output file that provides the atomic positions and cell parameters at the end of ID execution of geometry optimization with PREC=LOW in the INCAR file 5. {ID}.OUTCAR: output file that contains detailed information about the progress of a calculation after the ID execution of geometry optimization that has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.{ID}.out: file with diagnostic information about the execution of the ID execution of the geometry optimization with precision variable set to PREC=Low in the INCAR file 7. N{ID}.POSCAR: input file that defines the atomic structure of a system after the geometry optimization run at low precision. This represents the input for the ID execution of the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. N{ID}.CONTCAR: output file that provides the atomic positions and cell parameters after the ID execution of the geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 9. N{ID}.OUTCAR: output file that contains detailed information about the progress of a calculation after the ID execution of the geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.{ID}.out: file with diagnostic information about the ID execution of geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. 13. CHGCAR: contains the charge density data of a system. This data is crucial for analyzing electronic structures, calculating electrostatic potential, and studying the distribution of charge in a crystal or molecular system This research is sponsored by the Artificial Intelligence Initiative as part of the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. This work used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725, under Directorate Discretionary awards MAT025 (Materials Science) and LRN026 (Machine Learning), and INCITE award MAT201. This work also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, under award ERCAP0025216. REFERENCES (1) Kresse, G. & Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. review B 47, 558 (1993). (2) Kresse, G. & Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium. Phys. Rev. B 49, 14251 (1994) (3) Kresse, G. & Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. materials science 6, 15–50 (1996) (4) Kresse, G. & Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. review B 54, 11169 (1996) (5) Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. review b 59, 1758 (1999)

36 MATERIALS SCIENCE↗
DOE OSTI2011

Solar 2 Green Energy, Arts & Education Center. Final Scientific/Technical Report

The Solar 2 Green Energy, Arts and Education Center is an 8,000 sq.ft. demonstration project that will be constructed to Platinum LEED certification and will be the first carbon-neutral, net-zero energy use public building in New York City, giving it local and national appeal. Employing green building features and holistic engineering practices throughout its international award-winning design, Solar 2 will be powered by a 90kW photovoltaic (PV) array in conjunction with a geothermal heating and cooling system and a high efficient design that seeks to reduce the overall energy load of the building. Solar 2 will replace our current 500 sq.ft. prototype facility - known as Solar 1 - as the educational and cultural centerpiece of a five-block public greenway on the East River in Stuyvesant Cove Park, located along two acres of public riverfront on a newly reclaimed, former brownfield in lower Manhattan. Designed as a public-use complex for year-round environmental education exhibits and onsite activities for all ages and backgrounds, Solar 2 will demonstrate energy-efficiency technologies and sustainable environmental practices available now to all urban residents, eco-tourists, teachers, and students alike. Showcasing one of Solar 2's most striking design elements is the PV roof array with a cafe and river vistas for miles of New York City's skylines. Capping the building as a solar-powered landmark, and visible from the FDR Drive, the PV array is also designed to provide visitors below a view of the solar roof when standing outside, as well as directly underneath it. Recognized by an international jury of architects, civil engineers and urban designers by the Swiss-based Holcim Foundation, the Solar 2 design was awarded the prestigious Holcim North American 2008 Gold Award for Sustainable Construction for innovative, future-oriented and tangible sustainable construction projects, selected from more than 1900 entries. Funding from the Department of Energy was provided to assist with the ongoing design work of Solar 2, including architecture, engineering and the development of construction specifications. The work performed during the project period brought this process as far along as it could go pending the raising of funds to begin construction of the building. Once those funds are secured, we will finalize any additional details needed before beginning the bidding process and then moving into construction. DOE's funding was extremely valuable in helping Solar One determine the feasibility of a net-zero construction on the site and allowed for the design to project to meet the high standards necessary for LEED Platinum status.

14 SOLAR ENERGY↗
DOE OSTI2012

2012 Pollution Prevention Summary

Every year, the Pollution Prevention (P2) Program either facilitates or performs activities to reduce pollution, minimize waste, and conserve resources. This document summarizes the P2 efforts performed by the Program and other Laboratory organizations. The P2 Team conducts overarching programmatic support activities to facilitate the implementation and completion of waste minimization and reduction projects. These tasks are summarized in the Pollution Prevention Team Performance section. During Earth Week, the P2 Team publicly recognizes employees and P2 projects performed during the previous fiscal year that have improved the Laboratory’s environmental performance. This year, the P2 Team distributed $10K in monetary awards to more than individuals involved in 55 projects. Further information on the awards is provided in the Pollution Prevention Awards section, detailed project descriptions and cost savings documentation are provided in Appendices A and B, respectively.

Environmental Protection↗
DOE OSTI2014

Energy Efficiency and Conservation Block Grant (EECBG): Better Buildings Neighborhood Program Final Report

The Neighbor to Neighbor Energy Challenge (N2N) brought together a consortium of 14 leading clean energy rural, suburban, and low income communities throughout Connecticut. N2N was awarded $4.2 million from the U.S. Department of Energy (DOE) competitive BetterBuildings Neighborhood Program on August 10, 2010 to run a two-year pilot program (plus one year of transition and evaluation) (Award No. EMCBC- 00969-10). N2N tested innovative program models and hypotheses for improving Connecticut’s existing residential energy efficiency programs that are overseen by the ratepayer fund board and administered by CT utilities. N2N’s original goal was to engage 10 percent of households in participating communities to reduce their energy usage by 20 percent through energy upgrades and clean energy measures. N2N planned for customers to complete more comprehensive whole-home energy efficiency and clean energy measures and to achieve broader penetration than existing utility-administered regulated programs. Since this was an ARRA award, we report the following figures on job creation in Table 1. Since N2N is not continuing in its current form, we do not provide figures on job retention. Table 1 N2N Job Creation by Quarter Jobs Created 2010 Q4 6.65 2011 Q1 7.13 2011 Q2 4.98 2011 Q3 9.66 2011 Q4 5.43 2012 Q1 11.11 2012 Q2 6.85 2012 Q3 6.29 2012 Q4 6.77 2013 Q1 5.57 2013 Q2 8.35 2013 Q3 6.52 Total 85.31 The N2N team encountered several gaps in the existing efficiency program performance that hindered meeting N2N’s and DOE’s short-term program goals, as well as the State of Connecticut’s long-term energy, efficiency, and carbon reduction goals. However, despite the slow program start, N2N found evidence of increasing upgrade uptake rates over time, due to delayed customer action of one to two years from N2N introduction to completion of deeper household upgrades. Two main social/behavioral principles have contributed to driving deeper upgrades in CT: 1. Word of mouth, where people share their experience with others, which leads to others to take action; and 2. Self-herding, where people follow past behavior, which leads to deeper and deeper actions within individual households.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2014

Northeastern Regional Center of the DOE's National Institute for Climatic Change Research (Final Report)

Administration of the NERC of NICCR began at Penn State in December of 2005 and ended in December of 2011. During that time, five requests for proposals were released and five rounds of proposals were reviewed, awarded and administered. Throughout this award, 203 pre-proposals have been received by the NERC in five RFPS and 110 full proposals invited. Of the 110 full proposals reviewed, 53 were funded (most in full, some partially) resulting in 51 subcontracts. These awards were distributed among 17 universities and 3 non-governmental research institutes. Full proposals have been received from 29 universities and 5 non-governmental research institutes. Research activities have now been completed.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2013

IDEA Clean Energy Application Center

The DOE Clean Energy Application Centers were launched with a goal of focusing on important aspects of our nation’s energy supply including Efficiency, Reliability and Resiliency. Clean Energy solutions based on Combined Heat & Power (CHP), District Energy and Waste Heat Recovery are at the core of ensuring a reliable and efficient energy infrastructure for campuses, communities, and industry and public enterprises across the country. IDEA members which include colleges and universities, hospitals, airports, downtown utilities as well as manufacturers, suppliers and service providers have long-standing expertise in the planning, design, construction and operations of Clean Energy systems. They represent an established base of successful projects and systems at scale and serve important and critical energy loads. They also offer experience, lessons learned and best practices which are of immense value to the sustained growth of the Clean Energy sector. IDEA has been able to leverage the funds from the project award to raise the visibility, improve the understanding and increase deployment CHP, District Energy and Waste Heat Recovery solutions across the regions of our nation, in collaboration with the regional CEAC’s. On August 30, 2012, President Obama signed an Executive Order to accelerate investments in industrial energy efficiency (EE), including CHP and set a national goal of 40 GW of new CHP installation over the next decade IDEA is pleased to have been able to support this Executive Order in a variety of ways including raising awareness of the goal through educational workshops and Conferences and recognizing the installation of large scale CHP and district energy systems. A supporting key area of collaboration has involved IDEA providing technical assistance on District Energy/CHP project screenings and feasibility to the CEAC’s for multi building, multi-use projects. The award was instrumental in the development of a first-order screening/feasibility tool for these types of community energy projects. The Excel based tool incorporates hourly climate based building loads data to arrive at the composite energy demand for the district and compares the Net Present Value (NPV) of the costs of CHP/DE alternatives. This tool has been used to provide assistance to several projects in the Northeast, Mid-Atlantic, Intermountain and Pacific Regions. The tool was disseminated to the CEACs and supplemented by a Training Webinar and a How to Guide IDEA produced a US Community Energy Development Guide to support mayors, planners, community leaders, real estate developers and economic development officials who are interested in planning more sustainable urban energy infrastructure, creating community energy master plans and implementing CHP/ District Energy systems in cities, communities and towns. IDEA has collected industry data and provided a comprehensive data set containing information on District Energy installations in the US. District energy systems are present in 49 states and theDistrict of Columbia. Of the 597 systems 55% were DE alone while the remainder was some combination of CHP, district heating, and district cooling. District energy systems that do not currently involve electric generation are strong near-term candidates for the adoption of CHP due to the magnitude of their aggregated thermal load. This data has helped inform specific and targeted initiatives including technical assistance provided by the CEAC’s for EPA’s Boiler MACT Compliance by large District Heating System boilers. These outcomes have been greatly enabled by the close coordination and collaboration with DOE CEAC leadership and with the eight regional US DOE Clean Energy Application Centers and the award’s incremental funding has allowed IDEA to leverage our resources to be an effective champion for Clean Energy.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2014

Space Geodesy and Geochemistry Applied to the Monitoring, Verification of Carbon Capture and Storage

This award was a training grant awarded by the U.S. Department of Energy (DOE). The purpose of this award was solely to provide training for two PhD graduate students for three years in the general area of carbon capture and storage (CCS). The training consisted of course work and conducting research in the area of CCS. Attendance at conferences was also encouraged as an activity and positive experience for students to learn the process of sharing research findings with the scientific community, and the peer review process. At the time of this report, both students have approximately two years remaining of their studies, so have not fully completed their scientific research projects.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Scale-up of Novel Low-Cost Carbon Fibers Leading to High-Volume Commercial Launch

The project started in September, 2012 with the goal of scaling up from the existing laboratory scale process for producing carbon fiber (CF) from polyolefin (PO) based precursor fiber using a Dow proprietary sulfonation-desulfonation stabilization process. The award was used to develop a process that was capable of producing market development quantities of CF from PO precursor fiber at a rate of 4 kg/h of CF. The CF would target properties that met or exceeded the Department of Energy (DOE) Vehicles Technology [1] standard; i.e., 172 GPa modulus and 1.72 GPa strength at greater than or equal to 1% strain. The Dow proprietary process was capable of meeting and exceeding these targets properties. Project DE-EE0005760 resulted from a Collaborative Research and Development Agreement (CRADA) between Dow and Oak Ridge National Laboratory (ORNL) with support from the Michigan Economic Development Corporation (MEDC) and DOE. In the first budget period, the main goal was to design a sulfonation-desulfonation market development plant capable of stabilizing PO precursor fiber at a rate of 5 kg/h using a sulfonation solution. The detailed design, location, and cost estimate were determined as scheduled in the Project Management Plan (PMP). In parallel with this DOE award project was a fundamentals and economic evaluation funded by The Dow Chemical Company (Dow). The goal of the Dow sponsored project was to finalize the mass balances, energy balances, and levelized cost to produce CF using the Dow process. A Go-No-Go decision was scheduled in June, 2013 based on the findings of the DOE sponsored scale up project and the Dow sponsored project. In June, 2013, Dow made the No-Go decision to halt and abandon the Dow proprietary sulfonation-desulfonation process for stabilizing PO precursor fibers for the manufacturing of CF. This No-Go decision was identified in the original proposal and at the start of this project, and the decision was made as scheduled. The decision was based on the high levelized economic cost of the process relative to the manufacture of CF from polyacrylonitrile (PAN) precursor fibers. The capital required to sulfonate the fibers adds a significant cost to the process due to the need for investment in a sulfuric acid recovery plant. This high additional capital over the capital for a PAN based CF plant, reduces the levelized economic cost to slightly advantaged over PAN based CF. The sulfonation-desulfonation stabilization route failed to meet the Dow’s return on investment criterion and the cost advantage target set forth for the DOE project. The DOE and Dow decided to halt spending on the project until a new PO fiber stabilization process could be identified that met the DOE physical properties standard and the levelized economic cost constraints of Dow. When the new technology was developed, then award DE-EE0005760 would be re-started with the same goals of the development of a market development plant capable of producing CF at 4 kg/h with the properties that met or exceed those set forth by the Department of Energy Vehicles Technology standard. Progress on the development of the new process has been slow and thus has delayed the scale up project. Dow’s efforts to date have not progressed to the point of demonstrating a commercially-viable process for production of low cost CF from PO precursors for Dow’s rigorous economic constraints. After extensive discussions within Dow and consultation with DOE’s Advanced Manufacturing Office (AMO) Headquarters and Golden Field Office teams, Dow has decided to proceed with the formal recommendation to terminate subject project. DOE’s AMO Headquarters and Golden Field Office teams agreed with the termination of the project.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Sault Tribe Building Efficiency Audits of Tribally-Owned Governmental Buildings and Residential Tribal Housing

The Tribe is working to reduce energy consumption and expense in Tribally-owned governmental buildings and low income housing sites. In 2009, the Tribe applied to the U. S. Department of Energy for funding to conduct energy audits of Tribally-owned governmental buildings. Findings from the energy audits would define the extent and types of energy efficiency improvements needed, establish a basis for energy priorities, strategies and action plans, and provide a benchmark for measuring improvements from energy efficiency implementations. In 2010, the DOE awarded a grant in the amount of $95,238 to the Tribe to fund the energy audits of nine governmental buildings and to pay for travel expenses associated with attendance and participation at the DOE annual program reviews. In 2011, the Tribe applied for and was awarded a DOE grant in the amount of $75,509 to conduct energy audits of the remaining 30 Tribally-owned governmental buildings. Repeating mobilization steps performed during the first DOE energy audits grant, the Tribe initiated the second round of governmental building energy audits by completing energy auditor procurement. The selected energy auditor successfully passed DOE debarment and Sault Tribe background clearances. The energy audits contract was awarded to U. P. Engineers and Architects, Inc. of Sault Ste. Marie, Michigan. The Tribe continued mobilizing for the energy audits by providing the energy auditor with one year of electric, gas and water utility invoice copies per building, as well as supplemental building information, such as operating hours. The Tribe also contacted building occupants to coordinate scheduling for the on-site energy audit inspections and arranged for facilities management personnel to guide the energy auditor through the buildings and answer questions regarding building systems.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2015

Searching for New Physics with Top Quarks and Upgrade to the Muon Spectrometer at ATLAS

Over the funding period of this award, my research has focused on searching for new physics with top quarks and in the Higgs sector. The highly energetic top quark events at the LHC are an excellent venue to search for new physics, as well as make standard model measurements. Further, the recent discovery of the Higgs boson motivates searching for new physics that could be associated with it. This one-year award has facilitated the beginning of my research program, which has resulted in four publications, several conference talks, and multiple leadership positions within physics groups. Additionally, we are contributing to ATLAS upgrades and operations. As part of the Phase I upgrade, I have taken on the responsibility of the design, prototyping, and quality control of a signal packet router for the trigger electronics of the New Small Wheel.This is a critical component of the upgrade, as the router is the main switchboard for all trigger signals to track finding processors. I am also leading the Phase II upgrade of the readout electronics of the muon spectrometer, and have been selected as the USATLAS Level-2 manager of the Phase II upgrade of the muon spectrometer. The award has been critical in these contributions to the experiment.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Admiralty Inlet Pilot Tidal Project Final Technical Report

This document represents the final report for the Admiralty Inlet Pilot Tidal Project, located in Puget Sound, Washington, United States. The Project purpose was to license, permit, and install a grid-connected deep-water tidal turbine array (two turbines) to be used as a platform to gather operational and environmental data on tidal energy generation. The data could then be used to better inform the viability of commercial tidal energy generation from technical, economic, social, and environmental standpoints. This data would serve as a critical step towards the responsible advancement of commercial scale tidal energy in the United States and around the world. In late 2014, Project activities were discontinued due to escalating costs, and the DOE award was terminated in early 2015. Permitting, licensing, and engineering design activities were completed under this award. Final design, deployment, operation, and monitoring were not completed. This report discusses the results and accomplishments achieved under the subject award.

16 TIDAL AND WAVE POWER↗
DOE OSTI2014

Final Technical Report for Years 1-4 of the Early Career Research Project "Viscosity and equation of state of hot and dense QCD matter" - ARRA portion

The Section below summarizes research activities and achievements during the first four years of the PI’s Early Career Research Project (ECRP). Two main areas have been advanced: i) radiative 3 ↔ 2 radiative transport, via development of a new computer code MPC/Grid that solves the Boltzmann transport equation in full 6+1D (3X+3V+time) on both single-CPU and parallel computers; ii) development of a self-consistent framework to convert viscous fluids to particles, and application of this framework to relativistic heavy-ion collisions, in particular, determination of the shear viscosity. Year 5 of the ECRP is under a separate award number, and therefore it has its own report document ’Final Technical Report for Year 5 of the Early Career Research Project “Viscosity and equation of state of hot and dense QCDmatter”’ (award DE-SC0008028). The PI’s group was also part of the DOE JET Topical Collaboration, a multi-institution project that overlapped in time significantly with the ECRP. Purdue achievements as part of the JET Topical Collaboration are in a separate report “Final Technical Report summarizing Purdue research activities as part of the DOE JET Topical Collaboration” (award DE-SC0004077).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Load Control System Reliability

This report summarizes the results of the Load Control System Reliability project (DOE Award DE-FC26-06NT42750). The original grant was awarded to Montana Tech April 2006. Follow-on DOE awards and expansions to the project scope occurred August 2007, January 2009, April 2011, and April 2013. In addition to the DOE monies, the project also consisted of matching funds from the states of Montana and Wyoming. Project participants included Montana Tech; the University of Wyoming; Montana State University; NorthWestern Energy, Inc., and MSE. Research focused on two areas: real-time power-system load control methodologies; and, power-system measurement-based stability-assessment operation and control tools. The majority of effort was focused on area 2. Results from the research includes: development of fundamental power-system dynamic concepts, control schemes, and signal-processing algorithms; many papers (including two prize papers) in leading journals and conferences and leadership of IEEE activities; one patent; participation in major actual-system testing in the western North American power system; prototype power-system operation and control software installed and tested at three major North American control centers; and, the incubation of a new commercial-grade operation and control software tool. Work under this grant certainly supported the DOE-OE goals in the area of “Real Time Grid Reliability Management.”

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2016

Clemson University Wind Turbine Drivetrain Test Facility

In November of 2009, Clemson University was awarded a competitive grant from the U.S. Department of Energy to design, build and operate a facility for full-scale, highly accelerated mechanical testing of next-generation wind turbine drivetrain technologies. The primary goal of the project was to design, construct, commission, and operate a state-of-the-art sustainable facility that permits full-scale highly accelerated testing of advanced drivetrain systems for large wind turbines. The secondary goal was to meet the objectives of the American Recovery and Reinvestment Act of 2009, especially in job creation, and provide a positive impact on economically distressed areas in the United States, and preservation and economic recovery in an expeditious manner. The project was executed according to a managed cooperative agreement with the Department of Energy and was an extraordinary success. The resultant new facility is located in North Charleston, SC, providing easy transportation access by rail, road or ship and operates on an open access model such that it is available to the U.S. Wind Industry for research, analysis, and evaluation activities. The 72 m by 97 m facility features two mechanical dynamometer test bays for evaluating the torque and blade dynamic forces experienced by the rotors of wind turbine drivetrains. The dynamometers are rated at 7.5 MW and 15 MW of low speed shaft power and are configured as independent test areas capable of simultaneous operation. All six degrees of freedom, three linear and three rotational, for blade and rotor dynamics are replicated through the combination of a drive motor, speed reduction gearbox and a controllable hydraulic load application unit (LAU). This new LAU setup readily supports accelerated lifetime mechanical testing and load analysis for the entire drivetrain system of the nacelle and easily simulates a wide variety of realistic operating scenarios in a controlled laboratory environment. The development of these two dynamometer test rigs is the first significant achievement for the project. These test rigs embody a new manner of test due to the system configuration and completely new design with a free floating loading hub in the LAU. This project provided the catalyst for the advancement to this new test rig configuration that has been adopted by every significant wind turbine test rig constructed since the inception of this project. There are currently two different vendors supplying these new systems. Catalyzing this new design is the second major success of the project. With the increased market penetration of wind energy over the past decade, many regions and countries have developed specific electrical grid specifications and performance codes for large wind farms to ensure operational reliability and stability. These grid codes provide requirements for interconnection with the grid during low or high voltage phenomena, typically encountered during and after system fault events. Given the installed infrastructure of the Wind Turbine Drivetrain Testing Facility (WTDTF), a natural expansion of facility capability was to include the necessary equipment for performing fault ride-through evaluations of wind turbines to the Low Voltage Ride Through (LVRT) codes. Once the decision was made to expand the scope of the original grant into fault ride-through testing, it was clear that there are several markets, not just wind, which could benefit from this type of test and that simple fault ride-through testing could be extended into a broader scope of electrical testing capabilities. It was at this point that Clemson University was awarded a second grant to build a 15 MW Hardware-In-the-Loop (HIL) Grid Simulator in order to establish world class electrical testing capabilities to compliment the mechanical testing at the WTDTF. This third significant achievement resulted in the 15 MW HIL Grid Simulator as the corner stone of the Duke Energy eGRID Center and is collocated with the WTDTF in the SCE&G Energy Innovation Center at the new Facility in North Charleston, SC, USA. Before the eGRID was completed, it was recognized that the ability to test solar farm equipment was but a small step away thru the addition of enhanced equipment to provide for DC testing. In yet another expansion/success, a 2.5 MW rectifier system was designed and implemented by Clemson staff to enhance the Center’s capabilities. The program required over 250,000 man-hours of on-site construction labor reworking the brownfield facility on the former Navy Base, clearly satisfying one of the major goals of the Reinvestment Act. This was done while winning numerous awards for design and construction of the facility, including the Top US Project for 2014 from the Trade Journal Engineering News Record. The project was a major collaborative developmental activity managed by Clemson University staff that involved the DOE and many partners and organizations.

17 WIND ENERGY↗
DOE OSTI2016

Ultrafast Absorption Spectroscopy of Aluminum Plasmas Created by LCLS using Betatron X-Ray Radiation

This document summarizes the goals and accomplishments of a six month-long LDRD project, awarded through the LLNL director Early and Mid Career Recognition (EMCR) program. This project allowed us to support beamtime awarded at the Matter under Extreme Conditions (MEC) end station of the Linac Coherent Light Source (LCLS). The goal of the experiment was to heat metallic samples with the bright x-rays from the LCLS free electron laser. Then, we studied how they relaxed back to equilibrium by probing them with ultrafast x-ray absorption spectroscopy using laser-based betatron radiation. Our work enabled large collaborations between LLNL, SLAC, LBNL, and institutions in France and in the UK, while providing training to undergraduate and graduate students during the experiment. Following this LDRD project, the PI was awarded a 5-year DOE early career research grant to further develop applications of laser-driven x-ray sources for high energy density science experiments and warm dense matter states.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Studies of QCD structure in high-energy collisions

”Studies of QCD structure in high-energy collisions” is a research project in theoretical particle physics at Southern Methodist University funded by US DOE Award DE-SC0013681. The award furnished bridge funding for one year (2015/04/15-2016/03/31) between the periods funded by Nadolsky’s DOE Early Career Research Award DE-SC0003870 (in 2010-2015) and a DOE grant DE-SC0010129 for SMU Department of Physics (starting in April 2016). The primary objective of the research is to provide theoretical predictions for Run-2 of the CERN Large Hadron Collider (LHC). The LHC physics program relies on state-of-the-art predictions in the field of quantum chromodynamics. The main effort of our group went into the global analysis of parton distribution functions (PDFs) employed by the bulk of LHC computations. Parton distributions describe internal structure of protons during ultrarelivistic collisions. A new generation of CTEQ parton distribution functions (PDFs), CT14, was released in summer 2015 and quickly adopted by the HEP community. The new CT14 parametrizations of PDFs were obtained using benchmarked NNLO calculations and latest data from LHC and Tevatron experiments. The group developed advanced methods for the PDF analysis and estimation of uncertainties in LHC predictions associated with the PDFs. We invented and refined a new ’meta-parametrization’ technique that streamlines usage of PDFs in Higgs boson production and other numerous LHC processes, by combining PDFs from various groups using multivariate stochastic sampling. In 2015, the PDF4LHC working group recommended to LHC experimental collaborations to use ’meta-parametrizations’ as a standard technique for computing PDF uncertainties. Finally, to include new QCD processes into the global fits, our group worked on several (N)NNLO calculations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

No Heat Spray Drying Technology

No Heat Spray Drying Technology. ZoomEssence has developed our Zooming™ spray drying technology that atomizes liquids to powders at ambient temperature. The process of drying a liquid into a powder form has been traditionally achieved by mixing a heated gas with an atomized (sprayed) fluid within a vessel (drying chamber) causing the solvent to evaporate. The predominant spray drying process in use today employs air heated up to 400° Fahrenheit to dry an atomized liquid into a powder. Exposing sensitive, volatile liquid ingredients to high temperature causes molecular degradation that negatively impacts solubility, stability and profile of the powder. In short, heat is detrimental to many liquid ingredients. The completed award focused on several areas in order to advance the prototype dryer to a commercial scale integrated pilot system. Prior to the award, ZoomEssence had developed a prototype ‘no-heat’ dryer that firmly established the feasibility of the Zooming™ process. The award focused on three primary areas to improve the technology: (1) improved ability to formulate emulsions for specific flavor groups and improved understanding of the relationship of emulsion properties to final dry particle properties, (2) a new production atomizer, and (3) a dryer controls system.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗