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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,747 records · Page 97
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Enhanced Catalytic Properties of Molybdenum Promoted Mesoporous Cobalt Oxide: Structure-Surface-Dependent Activity for Selective Synthesis of 2-Substituted Benzimidazoles

High-valent molybdenum ions were substituted into the cobalt oxide lattice through a one step, sol-gel method and investigated for selective synthesis of 2-substituted benzimidazoles. Catalyst synthesis involves surfactant assisted soft templating inverse micelle method, which forms mesopores by interconnected intraparticle voids. Substitutional doping of Mo 6+ resulted in materials with modified structural, morphological, surface, and redox properties. The catalytic activity increased with Mo concentration until an optimum amount (3 % Mo incorporation). Modified material shows lattice expansion, increased surface oxygen vacancies, and high surface area, which are responsible for the higher catalytic activity in selective benzimidazole synthesis reaction. A strong correlation between surface properties of the catalyst and the product selectivity was observed and plausible mechanistic and kinetic data are proposed and collected, respectively.

2-substituted benzimidazoles↗
DOE OSTI2017

Nitrogen and Fluorine-Codoped Carbon Nanowire Aerogels as Metal-Free Electrocatalysts for Oxygen Reduction Reaction

The development of active, durable, and low-cost catalysts to replace noble metal-based materials is highly desirable to promote the sluggish oxygen reduction reaction in fuel cells. Herein, nitrogen and fluorine-codoped three-dimensional carbon nanowire aerogels, composed of interconnected carbon nanowires, were synthesized for the first time by a hydrothermal carbonization process. Owing to their porous nanostructures and heteroatom-doping, the as-prepared carbon nanowire aerogels, with optimized composition, present excellent electrocatalytic activity that is comparable to commercial Pt/C. Remarkably, the aerogels also exhibit superior stability and methanol tolerance. This synthesis procedure paves a new way to design novel heteroatomdoped catalysts.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Isoreticular Expansion of Metal–Organic Frameworks via Pillaring of Metal Templated Tunable Building Layers: Hydrogen Storage and Selective CO2 Capture

The deliberate construction of isoreticular eea-metal–organic frameworks (MOFs) (Cu-eea-1, Cu-eea-2 and Cu-eea-3) and rtl-MOFs (Co-rtl-1 and Co-rtl-2) has been accomplished based on the ligand-to-axial pillaring of supermolecular building layers. The use of different metal ions resulted in two types of supermolecular building layers (SBLs): Kagome (kgm) and square lattices (sql) which further interconnect to form anticipated 3D-MOFs. The isoreticular expansion of (3,6)-connected Cu-MOFs has been achieved with desired eea-topology based on kgm building layers. In addition, two (3,6)-connected Co-rtl-MOFs were also successfully constructed based on sql building layers. The Cu-eea-MOFs were shown to act as hydrogen storage materials with appreciable amount of hydrogen uptake abilities. Moreover Cu-eea-MOFs have also exhibited remarkable CO2 capture ability at ambient condition compared to nitrogen and methane, due to the presence of amide functionalities.

Maity, Kartik↗
DOE OSTI2020

Synergistic Self-Assembly of Oxoanions and d-Block Metal Ions with Heteroditopic Receptors into Triple-Stranded Helicates

Cooperativity effects among the interconnected anion and cation binding sites can profoundly alter the performance of heteroditopic receptors in selective ion pair recognition, processes that are oftentimes pertinent to biological systems and chemical separations. In this paper, we report the effect of the linker that connects both binding sites on self-assembly of heteroditopic receptors in the presence of divalent first-row transition metal salts in solution and solid phase. Introduction of backbone flexibility in the receptor results in the formation of triple-stranded ion-pair helicates with an extraordinary selectivity towards CuSO 4 through an anion-induced fit.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

A performance analysis of the first generation of HPC‐optimized Arm processors

Summary In this paper, we present performance results from Isambard, the first production supercomputer to be based on Arm CPUs that have been optimized specifically for HPC. Isambard is the first Cray XC50 “Scout” system, combining Cavium ThunderX2 Arm‐based CPUs with Cray's Aries interconnect. The full Isambard system will be delivered in the summer of 2018, when it will contain over 10 000 Arm cores. In this work, we present node‐level performance results from eight early‐access nodes that were upgraded to B0 beta silicon in March 2018. We present node‐level benchmark results comparing ThunderX2 with mainstream CPUs, including Intel Skylake and Broadwell, as well as Xeon Phi. We focus on a range of applications and mini‐apps important to the UK national HPC service, ARCHER, as well as to the Isambard project partners and the wider HPC community. We also compare performance across three major software toolchains available for Arm: Cray's CCE, Arm's version of Clang/Flang/LLVM, and GNU.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

A step towards the final frontier: Lessons learned from acceptance testing of the first HPE/Cray EX 3000 system at ORNL

Summary In this article, we summarize the deployment of the Air Force Weather (AFW) HPC11 system at Oak Ridge National Laboratory (ORNL) including the process followed to successfully complete acceptance testing of the system. HPC11 is the first HPE/Cray EX 3000 system that has been successfully released to its user community in a federal facility. HPC11 consists of two identical 800‐node supercomputers, Fawbush and Miller, with access to two independent and identical lustre parallel file systems. HPC11 is equipped with Slingshot 10 interconnect technology and relies on the HPE Performance Cluster Manager software for system configuration. ORNL has a clearly defined acceptance testing process used to ensure that every new system deployed can provide the necessary capabilities to support user workloads. We worked closely with HPE and AFW to develop a set of tests that used the United Kingdom's Meteorological Office's Unified Model and 4‐dimensional variational data assimilation. We also included benchmarks and applications from the Oak Ridge Leadership Computing Facility portfolio to fully exercise the HPE/Cray programming environment and evaluate the functionality and performance of the system. Acceptance testing of HPC11 required parallel execution of each element on Fawbush and Miller. In addition, careful coordination was needed to ensure successful acceptance of the newly deployed lustre file systems alongside the compute resources. In this work, we present test results from specific system components and provide an overview of the issues identified, challenges encountered, and the lessons learned along the way.

Melesse Vergara, Verónica G.↗
DOE OSTI2024

Early experiences on the OLCF Frontier system with AthenaPK and Parthenon–Hydro

The Oak Ridge Leadership Computing Facility (OLCF) has been preparing the nation's first exascale system, Frontier, for production and end users. Frontier is based on HPE Cray's new EX architecture and Slingshot interconnect and features 74 cabinets of optimized 3rd Gen AMD EPYC CPUs for HPC and AI and AMD Instinct 250X accelerators. As a part of this preparation, “real-world” user codes have been selected to help assess the functionality, performance, and usability of the system. This article describes early experiences using the system in collaboration with the Hamburg Observatory for two selected codes, which have since been adopted in the OLCF test harness. Experiences discussed include efforts to resolve performance variability and per-cycle slowdowns. Results are shown for a performance portable astrophysical magnetohydronamics code, AthenaPK, and a mini-application stressing the core functionality of a performance portable block-structured adaptive mesh refinement framework, Parthenon-Hydro. Here, these results show good scaling characteristics to the full system. At the largest scale, the Parthenon-Hydro miniapp reaches a total of $1.7$ $\times$ $10^{13}$ zone-cycles/s on 9216 nodes (73,728 logical GPUs) at ≈92% weak scaling parallel efficiency (starting from a single node using a second-order, finite-volume method).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Scalable Preparation of Ternary Hierarchical Silicon Oxide-Nickel-Graphite Composites for Lithium-Ion Batteries

Silicon monoxide is a promising anode candidate because of its high theoretical capacity and good cycle performance. To solve the problems associated with this material, including large volume changes during charge-discharge processes, we report a ternary hierarchical silicon oxide–nickel–graphite composite prepared by a facile two-step ball-milling method. The composite consists of nano-Si dispersed silicon oxides embedded in nano-Ni/graphite matrices (Si@SiOx/Ni/graphite). In the composite, crystalline nano-Si particles are generated by the mechanochemical reduction of SiO by ball milling with Ni. These nano-Si dispersed oxides have abundant electrochemical activity and can provide high Li-ion storage capacity. Furthermore, the milled nano-Ni/graphite matrices stick well to active materials and interconnect to form a crosslinked framework, which functions as an electrical highway and a mechanical backbone so that all silicon oxide particles become electrochemically active. Owing to these advanced structural and electrochemical characteristics, the composite enhances the utilization efficiency of SiO, accommodates its large volume expansion upon cycling, and has good ionic and electronic conductivity. The composite electrodes thus exhibit substantial improvements in electrochemical performance. This ternary hierarchical Si@SiOx/Ni/graphite composite is a promising candidate anode material for high-energy lithium-ion batteries. Additionally, the mechanochemical ball-milling method is low cost and easy to reproduce, indicating potential for the commercial production of the composite materials.

25 ENERGY STORAGE↗
DOE OSTI2026

Binder-Free Graphite Anodes for Next-Generation High-Performance Lithium-Ion Batteries

High-energy density anodes are crucial for next-generation lithium-ion batteries (LIBs) particularly for electric vehicle (EV) applications. Sluggish lithium-diffusion kinetics coupled with conventional anode fabrication processes containing polymeric binders hinder fast-charging capabilities and high-energy density of graphite. Herein, we introduce a binder-free graphite anode fabrication strategy using the electrospinning technique that contains ~2.41% carbon nanotubes (CNTs). Our strategy relies on the formation of an interconnecting conductive CNT network coupled with an ultrathin N-doped carbon coating on graphite particles from sacrificial binders. This combination enhances both structural integrity and electrical conductivity and, in turn, improves fast-charging capabilities and high energy density of LIBs. The binder-free graphite anode achieves ~335.0 mAh g–1 capacity at C/3 rate over 400 cycles with capacity retention of >95% and average Coulombic efficiencies >99.95%. These promising results suggest that the binder-free anode fabrication with a multifunctional design approach could elevate the energy-density limits of the graphite anodes, solving high-energy density requirements of EVs, and potentially provides a path forward for the development of economically feasible energy storage systems for various applications.

Ozcan, Muca [ORNL] (ORCID:0000000320020474)↗
DOE OSTI2016

Adding to the Arsenal of Zirconium‐Based Metal–Organic Frameworks: the Topology as a Platform for Solvent‐Assisted Metal Incorporation

Gaining control over the assembly of mesoporous Zr‐based metal–organic frameworks (MOFs) with modifiable metal nodes remains a challenge. The the topology is intriguing, particularly if considering postsynthetic modification, as it presents large sodalite‐like cages surrounded by 12 interconnected 1D channels that allow for efficient diffusion of guest molecules throughout the structure. Herein, we demonstrate the first Zr MOF with the topology, NU‐1200, which was synthesized by controlling the geometry of the organic building unit. In addition, by using NU‐1200 as a platform, we perform solvent‐assisted metal incorporation to form single‐site metalated nodes, a process that is characterized by single‐crystal X‐ray diffraction.

Liu, Tian‐Fu↗
DOE OSTI2017

Comprehensive study of performance degradation of field‐mounted photovoltaic modules in India

Abstract The All India Survey of Photovoltaic Module Reliability 2014 is an enhanced version of the survey conducted in the previous year, with detailed characterization of PV modules including current‐voltage, infrared and electroluminescence imaging, visual inspection, insulation resistance test and interconnect breakage test. More than a thousand modules were inspected in the field and the main results of the survey are presented in this paper. The average P max degradation rate for the so‐called ‘good’ modules (Group X) is 1.33%/year which is higher than that commonly projected by manufacturers, and widely employed in financial calculations. Modules falling in the ‘not‐so‐good’ category (Group Y) show even higher degradation rates, and it is at least partly due to higher number of micro‐cracks in the modules, and increased degradation of the packaging materials like encapsulant, backsheet, etc. Modules in ‘Hot’ climates degrade faster than modules in the ‘Non‐Hot’ climates. Degradation in fill factor is the primary cause for performance degradation in the young modules (ages <5 years), whereas short‐circuit current degradation is the main contributor to power degradation in the older modules. Small installations (<100 kW p capacity) show higher degradation than large systems, which may be partly due to lack of proper due diligence by the owner at the time of procurement and installation.

Dubey, Rajiv↗
DOE OSTI2016

Parallel FETI‐DP algorithm for efficient simulation of large‐scale EM problems

Summary An efficient parallelization of the dual‐primal finite‐element tearing and interconnecting (FETI‐DP) algorithm is presented for large‐scale electromagnetic simulations. As a nonoverlapping domain decomposition method, the FETI‐DP algorithm formulates a global interface problem, whose iterative solution is accelerated with a solution of a global corner problem. To achieve a good load balance for parallel computation, the original computational domain is decomposed into subdomains with similar sizes and shapes. The subdomains are then distributed to processors based on their close proximity to minimize inter‐processor communication. The parallel generalized minimal residual method, enhanced with the iterative classical Gram‐Schmidt orthogonalization scheme to reduce global communication, is adopted to solve the global interface problem with a fast convergence rate. The global corner‐related coarse problem is solved iteratively with a parallel communication‐avoiding biconjugate gradient stabilized method to minimize global communication, and its convergence is accelerated by a diagonal preconditioner constructed from the coarse system matrix. To alleviate neighboring communication overhead, the non‐blocking communication approach is employed in both generalized minimal residual and communication‐avoiding biconjugate gradient stabilized iterative solutions. Three numerical examples are presented to demonstrate the accuracy, scalability, and capability of the proposed parallel FETI‐DP algorithm for electromagnetic modeling of general objects and antenna arrays. Copyright © 2016 John Wiley & Sons, Ltd.

Zhang, Kedi↗
DOE OSTI2023

Holistic fleet optimization incorporating system design considerations

The methodology described in this article enables a type of holistic fleet optimization that simultaneously considers the composition and activity of a fleet through time as well as the design of individual systems within the fleet. Often, real-world system design optimization and fleet-level acquisition optimization are treated separately due to the prohibitive scale and complexity of each problem. Importantly, this means that fleet-level schedules are typically limited to the inclusion of predefined system configurations and are blind to a rich spectrum of system design alternatives. Similarly, system design optimization often considers a system in isolation from the fleet and is blind to numerous, complex portfolio-level considerations. In reality, these two problems are highly interconnected. To properly address this system-fleet design interdependence, we present a general method for efficiently incorporating multi-objective system design trade-off information into a mixed-integer linear programming (MILP) fleet-level optimization. This work is motivated by the authors' experience with large-scale DOD acquisition portfolios. However, the methodology is general to any application where the fleet-level problem is a MILP and there exists at least one system having a design trade space in which two or more design objectives are parameters in the fleet-level MILP.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Structure, nanomechanics, and dynamics of dispersed surfactant‐free clay nanocomposite films

The current work presents a new approach to achieve high quality dispersion of surfactant‐free nanoclay tactoid particles in sub‐micron thin films despite the absence of organic modifier. Natural Montmorillonite particles, Cloisite, were dispersed in thin films of polycaprolactone (PCL) through a flow coating technique assisted by ultra‐sonication. Wide‐angle X‐ray scattering (WAXS), grazing‐incidence wide‐angle X‐ray scattering (GI‐WAXS), and transmission electron microscopy (TEM) were used to confirm the level of natural clay dispersion down to the level of tactoids (sub‐micron scale stacks of clay sheets). These characterization techniques were carried out in conjunction with an analysis of nanomechanical properties via strain‐induced buckling instability for modulus measurements (SIEBIMM), a high‐throughput technique to characterize thin film mechanical properties. The buckling patterns indicate that the natural clay tactoids separate buckling‐enhancing (high‐modulus) crystalline regions and interconnect buckling‐suppressing amorphous (low‐modulus) regions. Due to the tactoid length scale, the glass transition behavior of the composites as characterized by broadband dielectric relaxation spectroscopy was unmodified by the clay. Likewise, the glass transition temperature, T g , and fragility (slope of relaxation time behavior approaching T g ), remain unaffected, indicating that these dispersed tactoids do not induce pronounced confinement effects on dynamics. POLYM. ENG. SCI., 58:1285–1295, 2018. © 2018 Society of Plastics Engineers

Zhang, Xiao↗
DOE OSTI2021

Synthesis and characterization of porous polydimethylsiloxane structures with adjustable porosity and pore morphology using emulsion templating technique

Abstract Porous polydimethylsiloxane (PDMS) framework with adjustable pore structures has been fabricated by polymerization of the continuous phase in the emulsion templates. Different types of surfactants, including nonionic (Triton X‐100), cationic (Benzalkonium chloride), anionic (sodium dodecyl sulfate), and silicone‐based block copolymer were used to stabilize the water‐in‐oil emulsion system. Deionized water with a wide range of internal phases varying from 10% to 60% by weight was employed to make the low internal phase emulsion and medium internal phase emulsion. The effect of surfactant type, surfactant concentration, and the internal phase volume on the stability of the emulsion, pore morphology, and pore size distribution was explored. The stability of the emulsion was investigated by comparing the pore morphology of the cured sample at different set times, such as 0, 6, and 72 h. Scanning electron microscopy was employed for the characterization of the porous structures. The image analysis was conducted, and the pore size distribution, porosity, and open‐cell ratio of each sample were calculated. Interconnected pores have been seen in the porous PDMS made from emulsions with an internal phase larger than 30%. The results demonstrated that the frequency of open‐cell pores and the pore size is dependent on the surfactant types.

Abshirini, Mohammad↗