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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 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Exploring Allosteric Pathways of a V-Type Enzyme with Dynamical Perturbation Networks

Elucidation of the allosteric pathways in proteins is a computational challenge that strongly benefits from combination of atomistic molecular dynamics (MD) simulations and coarse-grained analysis of the complex dynamical network of chemical interactions based on graph theory. Here, we introduce and assess the performances of the dynamical perturbation network analysis of allosteric pathways in a prototypical V-type allosteric enzyme. Dynamical atomic contacts obtained from MD simulations are used to weight the allosteric protein graph, which involves an extended network of contacts perturbed by the effector binding in the allosteric site. The outcome showed good agreement with previously reported theoretical and experimental extended studies and it provided recognition of new potential allosteric spots that can be exploited in future mutagenesis experiments. Lastly, overall, the dynamical perturbation network analysis proved to be a powerful computational tool, complementary to other network-based approaches that can assist the full exploitation of allosteric phenomena for advances in protein engineering and rational drug design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

High Powered Tests of Dielectric Loaded High Pressure RF Cavities for Use in Muon Cooling Channels

Bright muon sources require six dimensional cooling to achieve acceptable luminosities. Ionization cooling is the only known method able to do so within the muon lifetime. One proposed cooling channel, the Helical Cooling Channel, utilizes gas filled radio frequency cavities to both mitigate RF breakdown in the presence of strong, external magnetic fields, and provide the cooling medium. Engineering constraints on the diameter of the magnets within which these cavities operate dictate the radius of the cavities be decreased at their nominal operating frequency. To accomplish this, one may load the cavities with a larger dielectric material. Alumina of purities ranging from 96 to 99.8% was tested in a high pressure RF test cell at the MuCool Test Area at Fermilab. The results of breakdown studies with pure nitrogen gas, and oxygen-doped nitrogen gas indicate the peak surface electric field on the alumina ranges between 10 and 15 MV/m. How these results affect the design of a prototype cooling channel cavity will be discussed.

43 PARTICLE ACCELERATORS↗
DOE OSTI2017

ArrayBridge: Interweaving declarative array processing with high-performance computing

Scientists are increasingly turning to datacenter-scale computers to produce and analyze massive arrays. Despite decades of database research that extols the virtues of declarative query processing, scientists still write, debug and parallelize imperative HPC kernels even for the most mundane queries. This impedance mismatch has been partly attributed to the cumbersome data loading process; in response, the database community has proposed in situ mechanisms to access data in scientific file formats. Scientists, however, desire more than a passive access method that reads arrays from files. This paper describes ArrayBridge, a bi-directional array view mechanism for scientific file formats, that aims to make declarative array manipulations interoperable with imperative file-centric analyses. Our prototype implementation of ArrayBridge uses HDF5 as the underlying array storage library and seamlessly integrates into the SciDB open-source array database system. In addition to fast querying over external array objects, ArrayBridge produces arrays in the HDF5 file format just as easily as it can read from it. ArrayBridge also supports time travel queries from imperative kernels through the unmodified HDF5 API, and automatically deduplicates between array versions for space efficiency. Our extensive performance evaluation in NERSC, a large-scale scientific computing facility, shows that ArrayBridge exhibits statistically indistinguishable performance and I/O scalability to the native SciDB storage engine.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

First scientific application of the membrane cryostat technology

We report on the design, fabrication, performance and commissioning of the first membrane cryostat to be used for scientific application. The Long Baseline Neutrino Experiment (LBNE) has designed and fabricated a membrane cryostat prototype in collaboration with IHI Corporation (IHI). Original goals of the prototype are: to demonstrate the membrane cryostat technology in terms of thermal performance, feasibility for liquid argon, and leak tightness; to demonstrate that we can remove all the impurities from the vessel and achieve the purity requirements in a membrane cryostat without evacuation and using only a controlled gaseous argon purge; to demonstrate that we can achieve and maintain the purity requirements of the liquid argon during filling, purification, and maintenance mode using mole sieve and copper filters from the Liquid Argon Purity Demonstrator (LAPD) R and D project. The purity requirements of a large liquid argon detector such as LBNE are contaminants below 200 parts per trillion oxygen equivalent. This paper gives the requirements, design, construction, and performance of the LBNE membrane cryostat prototype, with experience and results important to the development of the LBNE detector.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Interference effects in laser-induced plasma emission from surface-bound metal micro-particles

Here, the light-matter interaction of an optical beam and metal micro-particulates at the vicinity of an optical substrate surface is critical to the many fields of applied optics. Examples of impacted fields are laser-induced damage in high power laser systems, sub-wavelength laser machining of transmissive materials, and laser-target interaction in directed energy applications. We present a full-wave-based model that predicts the laser-induced plasma pressure exerted on a substrate surface as a result of light absorption in surface-bound micron-scale metal particles. The model predictions agree with experimental observation of laser-induced shallow pits, formed by plasma emission and etching from surface-bound metal micro-particulates. It provides an explanation for the prototypical side lobes observed along the pit profile, as well as for the dependence of the pit shape on the incident laser and particle parameters. Furthermore, the model highlights the significance of the interference of the incident light in the open cavity geometry formed between the micro-particle and the substrate in the resulting pit shape.

42 ENGINEERING↗
DOE OSTI2026

Organic Rankine Cycle Integration and Optimization for High Efficiency CHP Genset Systems (Final Technical Report)

This project successfully advanced the integration of Organic Rankine Cycle (ORC) technology with reciprocating engine–based combined heat and power (CHP) systems to improve electrical efficiency, total CHP efficiency, and grid-responsive operation. Over three budget periods, the work progressed from high-temperature ORC component development and thermodynamic model validation to next-generation system design, working fluid transition, and techno-economic analysis. Key technical accomplishments include development and validation of a thermodynamic model capable of accurately predicting ORC performance across an expanded temperature and pressure envelope; successful identification and validation of low-global-warming-potential (GWP) working fluids—most notably R1233zd(E)—as viable replacements for R245fa; and demonstration of scalable ORC architectures suitable for integration with 1–20 MW class reciprocating engines. These advances enable flexible CHP configurations that can increase electrical output while maintaining high overall utilization of available thermal energy. The project also produced a clean-sheet design for a next-generation ORC system targeting substantially higher power output per unit, supported by detailed component selection, heat exchanger evaluation, and system-level modeling. Techno-economic analyses indicate that ORC-enabled flexible CHP systems can meet or exceed Department of Energy (DOE) efficiency targets while providing value to both facility operators and the electric grid.. Late-stage testing of the largest next-generation ORC prototype identified limitations related to pump net positive suction head (NPSH) requirements and condenser flooding under certain operating conditions. Although these issues constrained full validation of that configuration within the project timeframe, they provided clear and actionable design guidance for future system refinements. Importantly, validated modeling, smaller-scale testing, and working fluid evaluations confirmed the technical viability of the overall approach. In aggregate, this project met its core objectives by establishing validated design tools, de-risking key ORC technologies for CHP applications, and defining a credible pathway toward commercialization of flexible, high-efficiency CHP systems. The results form a strong foundation for continued development and deployment beyond the conclusion of the DOE-funded effort.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2019

Dependence of interface energetics and kinetics on catalyst loading in a photoelectrochemical system

Solar hydrogen production by the photoelectrochemical method promises a means to store solar energy. While it is generally understood that the process is highly sensitive to the nature of the interface between the semiconductor and the electrolyte, a detailed understanding of this interface is still missing. For instance, few prior studies have established a clear relationship between the interface energetics and the catalyst loading amount. Here we aim to study this relationship on a prototypical Si-based photoelectrochemical system. Two types of interfaces were examined, one with GaN nanowires as a protection layer and one without. It was found that when GaN was present, higher Pt loading (> 0.1 μg/cm 2 ) led to not only better water reduction (and, hence, hydrogen evolution) kinetics but also more favorable interface energetics for greater photovoltages. In the absence of the protection layer, by stark contrast, increased Pt loading exhibited no measurable influence on the interface energetics, and the main difference was observed only in the hydrogen evolution kinetics. Furthermore, the study sheds new light on the importance of interface engineering for further improvement of photoelectrochemical systems, especially concerning the role of catalysts and protection layers.

14 SOLAR ENERGY↗
DOE OSTI2018

Photovoltaic Manufacturing Consortium (PVMC) – Enabling America’s Solar Revolution

The U.S. Photovoltaic Manufacturing Consortium (US-PVMC) is an industry-led consortium which was created with the mission to accelerate the research, development, manufacturing, field testing, commercialization, and deployment of next-generation solar photovoltaic technologies. Formed as part of the U.S. Department of Energy's (DOE) SunShot initiative, and headquartered in New York State, PVMC is managed by the State University of New York Polytechnic Institute (SUNY Poly) at the Colleges of Nanoscale Science and Engineering. PVMC is a hybrid of industry-led consortium and manufacturing development facility, with capabilities for collaborative and proprietary industry engagement. Through its technology development programs, advanced manufacturing development facilities, system demonstrations, and reliability and testing capabilities, PVMC has demonstrated itself to be a recognized proving ground for innovative solar technologies and system designs. PVMC comprises multiple locations, with the core manufacturing and deployment support activities conducted at the Solar Energy Development Center (SEDC), and the core Si wafering and metrology technologies being headed out of the University of Central Florida. The SEDC provides a pilot line for proof-of-concept prototyping, offering critical opportunities to demonstrate emerging concepts in PV manufacturing, such as evaluations of innovative materials, system components, and PV system designs. The facility, located in Halfmoon NY, encompasses 40,000 square feet of dedicated PV development space. The infrastructure and capabilities housed at PVMC includes PV system level testing at the Prototype Demonstration Facility (PDF), manufacturing scale cell & module fabrication at the Manufacturing Development Facility (MDF), cell and module testing, reliability equipment on its PV pilot line, all integrated with a PV performance database and analytical characterizations for PVMC and its partners test and commercial arrays. Additional development and deployment support are also housed at the SEDC, such as cost modeling and cost model based development activities for PV and thin film modules, components, and system level designs for reduced LCOE through lower installation hardware costs, labor reductions, soft costs and reduced operations and maintenance costs. The progression of the consortium activities started with infrastructure and capabilities build out focused on CIGS thin film photovoltaics, with a particular focus on flexible cell and module production. As marketplace changes and partners objectives shifted, the consortium shifted heavily towards deployment and market pull activities including Balance of System, cost modeling, and installation cost reduction efforts along with impacts to performance and DER operational costs. The consortium consisted of a wide array of PV supply chain companies from equipment and component suppliers through national developers and installers with a particular focus on commercial scale deployments (typically 25 to 2MW installations). With DOE funding ending after the fifth budget period, the advantages and disadvantages of such a consortium is detailed along with potential avenues for self-sustainability is reviewed.

14 SOLAR ENERGY↗
DOE OSTI2020

Busbar Design and Optimization for Voltage Overshoot Mitigation of a Silicon Carbide High-Power Three-Phase T-Type Inverter

The silicon carbide (SiC) devices have faster switching speed than that of the conventional silicon (Si) devices, which however may cause excessive device voltage overshoot. Larger gate resistance can help to restrain the overshoot, it however slows down the switching speed and increases switching losses. There are other methods that can mitigate the voltage overshoot, e.g., using low-inductance busbars, adding snubber circuits, etc. In this article, the busbar design for a 250-kW SiC three-level T-type inverter is investigated. The current commutation loops (CCLs) are first analyzed using a single-phase equivalent circuit. Then the detailed busbar design methods, especially a 3-D busbar design concept, are proposed to select the optimal stacking order for the multilayer laminated busbar and to address constraints posed by the physical terminal arrangements of SiC modules and dc-link capacitors. The stray inductance in each CCL is extracted via a finite element analysis and validated on the actual inverter busbar prototypes using an impedance analyzer. To further minimize the busbar stray inductance, a hybrid busbar structure with printed circuit board based buffer circuit using high-frequency decoupling capacitors is designed and evaluated in this article. Lastly, the effectiveness of the designed busbars as well as the buffer circuit are validated using experimental studies.

42 ENGINEERING↗
DOE OSTI2017

Characterization of multilayer coated replicated Wolter optics for imaging x-ray emission from pulsed power

Here, we have developed a process for indirectly coating small diameter electroformed nickel replicated optics with multilayers to increase their response at high energy (i.e. >10 keV). The ability to fabricate small diameter multilayer-coated full-shell Wolter X-ray optics with narrow bandpass opens the door to several applications within astronomy and also provides a path for cross-fertilization to other fields. We report on the characterization and evaluation of the first two prototype X-ray Wolter optics to be delivered to the Z Pulsed Power Facility at Sandia National Laboratories. The intent is to develop and field several optics as part of an imaging system with targeted spectral ranges.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Test Report of Special Form Qualification Testing for the ORNL U ZiPCAN, Rev. 1

This report describes the special form testing activities performed on the two ZiPCans. One prototype test unit was subjected to the tests stipulated by International Standards Organization (ISO) 2919:1999(E) Class 4 impact test, along with the leak rate test specified in 49 CFR 173.469(a)(4)(i). The other test unit was subjected to a leak rate test as specified in 173.469(a)(4)(i) and a heat test as specified in 49 CFR 173.469(b)(4).

42 ENGINEERING↗
DOE OSTI2022

Making a Deal with the Devilfish: Biometric-Informed Screening Technology CRADA - 514 (Final Report)

This report documents an investigation into the performance of a novel fish-protection screen intended to prevent small aquatic and marine organisms from entering water intakes in free-flowing water bodies. The proposed prototype screen resembles conventional, slotted fish-protection screens with parallel wires or bars; however, the prototype bars are shaped to mimic the filter elements in the mouths of filter-feeding fishes such as the devil ray (Mobula tarapacana). Millions of years of evolution have perfected these structures to provide energetically efficient and clog-resistant filtering of zooplankton from seawater. The intent of the prototype is to exploit these mechanisms for the protection of similarly sized, or larger, organisms in settings where the freely flowing current is approximately parallel with the screen face (i.e., sweeping flow) and perpendicular to the screen bars.

42 ENGINEERING↗
DOE OSTI2022

Nano-spectroscopy of excitons in atomically thin transition metal dichalcogenides

Abstract Excitons play a dominant role in the optoelectronic properties of atomically thin van der Waals (vdW) semiconductors. These excitons are amenable to on-demand engineering with diverse control knobs, including dielectric screening, interlayer hybridization, and moiré potentials. However, external stimuli frequently yield heterogeneous excitonic responses at the nano- and meso-scales, making their spatial characterization with conventional diffraction-limited optics a formidable task. Here, we use a scattering-type scanning near-field optical microscope (s-SNOM) to acquire exciton spectra in atomically thin transition metal dichalcogenide microcrystals with previously unattainable 20 nm resolution. Our nano-optical data revealed material- and stacking-dependent exciton spectra of MoSe 2 , WSe 2 , and their heterostructures. Furthermore, we extracted the complex dielectric function of these prototypical vdW semiconductors. s-SNOM hyperspectral images uncovered how the dielectric screening modifies excitons at length scales as short as few nanometers. This work paves the way towards understanding and manipulation of excitons in atomically thin layers at the nanoscale.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Accuracy of Some Approximate Gaussian Filters for the Navier--Stokes Equation in the Presence of Model Error

Bayesian state estimation of a dynamical system from a stream of noisy measurements is important in many geophysical and engineering applications where high dimensionality of the state space, sparse observations, and model error pose key challenges. In this work, three computationally feasible, approximate Gaussian data assimilation/filtering algorithms are considered in various regimes of turbulent 2D Navier--Stokes dynamics in the presence of model error. The first source of error arises from the necessary use of reduced models for the forward dynamics of the filters, while a particular type of representation error arises from the finite resolution of observations which mix up information about resolved and unresolved dynamics. Two stochastically parameterized filtering algorithms, referred to as cSPEKF and GCF, are compared with 3DVAR---a prototypical time-sequential algorithm known to be accurate for filtering dissipative systems for a suitably inflated “background” covariance. We provide the first evidence that the stochastically parameterized algorithms, which do not rely on detailed knowledge of the underlying dynamics and do not require covariance inflation, can compete with or outperform an optimally tuned 3DVAR algorithm, and they can overcome competing sources of error in a range of dynamical scenarios.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Structural Manipulation of Phase Transitions by Self‐Induced Strain in Geometrically Confined Thin Films

Strain engineering is a well-known method often used to tune material properties in thin films. The most studied sources of strain are lattice mismatch and differential thermal contraction between the substrate and film. However, in materials which undergo a structural phase transition (SPT), a third and often overlooked source of strain may play a very significant role. If the substrate confines the area of the film, the SPT may induce stress which changes the evolution of the transition. This is a 2D analog of the isochoric phase transition between water and ice, where the freezing point drops below 0 °C. To illustrate this, the prototypical Mott insulator V 2 O 3 which has an SPT coupled to a metal–insulator transition is used to show how self-induced strain can drastically alter structural and electronic properties. This effect provides an elegant approach for mapping the phase diagram of the SPT and the transitions coupled to it. Moreover, the magnitude of self-straining is tunable by modifying the substrate morphology. Furthermore, this effect may be important for numerous materials which exhibit an SPT and are subjected to geometrical constraints.

Kalcheim, Yoav↗
DOE OSTI2017

Origami silicon optoelectronics for hemispherical electronic eye systems

Digital image sensors in hemispherical geometries offer unique imaging advantages over their planar counterparts, such as wide field of view and low aberrations. Deforming miniature semiconductor-based sensors with high-spatial resolution into such format is challenging. Here we introduce a simple origami approach for fabricating single-crystalline silicon-based focal plane arrays and artificial compound eyes that have hemisphere-like structures. Convex isogonal polyhedral concepts allow certain combinations of polygons to fold into spherical formats. Using each polygon block as a sensor pixel, the silicon-based devices are shaped into maps of truncated icosahedron and fabricated on flexible sheets and further folded either into a concave or convex hemisphere. These two electronic eye prototypes represent simple and low-cost methods as well as flexible optimization parameters in terms of pixel density and design. Results demonstrated in this work combined with miniature size and simplicity of the design establish practical technology for integration with conventional electronic devices.

42 ENGINEERING↗
DOE OSTI2019

Carrier recombination mechanism at defects in wide band gap two-dimensional materials from first principles

The identification and design of defects in two-dimensional (2D) materials as promising single photon emitters (SPEs) requires a deep understanding of the underlying carrier recombination mechanisms. Yet, the dominant mechanism of carrier recombination at defects in 2D materials has not been well understood, and some outstanding questions remain: How do recombination processes at defects differ between 2D and 3D systems? What factors determine defects in 2D materials as excellent SPEs at room temperature? In order to address these questions, we developed first-principles methods to accurately calculate the radiative and nonradiative recombination rates at defects in 2D materials, using h-BN as a prototypical example. In this work, we reveal the carrier recombination mechanism at defects in 2D materials being mostly dominated by defect-defect state recombination in contrast to defect-bulk state recombination in most 3D semiconductors. In particular, we disentangle the nonradiative recombination mechanism into key physical quantities: the zero-phonon line and Huang-Rhys factor. At the end, we identified that strain can effectively tune the electron-phonon coupling at defect centers and drastically change the nonradiative recombination rates. Our theoretical development serves as a general platform for understanding carrier recombination at defects in 2D materials, while providing pathways for engineering of quantum efficiency of SPEs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Comparative Investigation of Current-Source Inverters using SiC Discrete Devices and Power Modules

The purpose of this paper is to investigate the impact of the SiC device packages on the commutation performance characteristics of current-source inverters (CSIs). The parasitic components in the CSI current commutation loop between the two-phase legs and output capacitors have a significant impact on the high-frequency performance of the SiC devices. To meet the elevated current requirements of high-power CSIs, it is often necessary to connect multiple discrete devices in parallel which increases the current commutation loop length. The selection of compact high-power SiC MOSFET and Schottky diode modules instead of discrete devices can be highly desirable to reduce the loop inductance and improve the system performance and power density. Two CSI benchtop prototype units, one with SiC discrete devices and the other with power modules, have been designed and tested, and the performances of the two CSIs are compared. The CSI with SiC power modules significantly reduces the inverter volume and lowers the parasitic inductance by 60% and the voltage ripple amplitude by 20% compared to the CSI unit with discrete devices.

42 ENGINEERING↗