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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Development and application of a hybrid transport methodology for active interrogation systems

A hybrid Monte Carlo and deterministic methodology has been developed for application to active interrogation systems. The methodology consists of four steps: i) neutron flux distribution due to neutron source transport and subcritical multiplication; ii) generation of gamma source distribution from (n, 7) interactions; iii) determination of gamma current at a detector window; iv) detection of gammas by the detector. This paper discusses the theory and results of the first three steps for the case of a cargo container with a sphere of HEU in third-density water cargo. To complete the first step, a response-function formulation has been developed to calculate the subcritical multiplication and neutron flux distribution. Response coefficients are pre-calculated using the MCNP5 Monte Carlo code. The second step uses the calculated neutron flux distribution and Bugle-96 (n, 7) cross sections to find the resulting gamma source distribution. In the third step the gamma source distribution is coupled with a pre-calculated adjoint function to determine the gamma current at a detector window. The AIMS (Active Interrogation for Monitoring Special-Nuclear-Materials) software has been written to output the gamma current for a source-detector assembly scanning across a cargo container using the pre-calculated values and taking significantly less time than a reference MCNP5 calculation. (authors)

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Near-field infrared microscopy: A novel analytic mapping technique to nanocharacterize calcium silicate-based cement materials

Infrared imaging via scattering-type scanning near-field optical microscopy (s-SNOM) allows chemical mapping of organic and inorganic materials with nanoscale spatial resolution. However, its potential adaptation to the complex multiphase structure of Portland cement is yet to be explored. Here we demonstrate the successful implementation of s-SNOM to spatially resolve coexisting chemical phases in tricalcium silicate, Portland cement's main compound, with 20-nm resolution. We found that s-SNOM is sensitive to different anhydrous polymorphic phases, revealing nanoscale domains that are ‘invisible’ to other microscopic techniques. Furthermore, s-SNOM's ability to distinguish the unhydrated and hydrated phases signifies its great promise as an analytical tool to study the complex hydration process of cement. The key to s-SNOM's application was nano-modifying the surface roughness of the cement samples, allowing nanoscale infrared imaging without topographical artifacts. Our study opens a window for infrared spectral microscopy in cement and other porous inorganic materials.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Experimental depth dose curves of a 67.5 MeV proton beam for benchmarking and validation of Monte Carlo simulation

Purpose: To measure depth dose curves for a 67.5 ± 0.1 MeV proton beam for benchmarking and validation of Monte Carlo simulation. Methods: Depth dose curves were measured in 2 beam lines. Protons in the raw beam line traversed a Ta scattering foil, 0.1016 or 0.381 mm thick, a secondary emission monitor comprised of thin Al foils, and a thin Kapton exit window. The beam energy and peak width and the composition and density of material traversed by the beam were known with sufficient accuracy to permit benchmark quality measurements. Diodes for charged particle dosimetry from two different manufacturers were used to scan the depth dose curves with 0.003 mm depth reproducibility in a water tank placed 300 mm from the exit window. Depth in water was determined with an uncertainty of 0.15 mm, including the uncertainty in the water equivalent depth of the sensitive volume of the detector. Parallel-plate chambers were used to verify the accuracy of the shape of the Bragg peak and the peak-to-plateau ratio measured with the diodes. The uncertainty in the measured peak-to-plateau ratio was 4%. Depth dose curves were also measured with a diode for a Bragg curve and treatment beam spread out Bragg peak (SOBP) on the beam line used for eye treatment. The measurements were compared to Monte Carlo simulation done with GEANT4 using TOPAS. Results: The 80% dose at the distal side of the Bragg peak for the thinner foil was at 37.47 ± 0.11 mm (average of measurement with diodes from two different manufacturers), compared to the simulated value of 37.20 mm. The 80% dose for the thicker foil was at 35.08 ± 0.15 mm, compared to the simulated value of 34.90 mm. The measured peak-to-plateau ratio was within one standard deviation experimental uncertainty of the simulated result for the thinnest foil and two standard deviations for the thickest foil. It was necessary to include the collimation in the simulation, which had a more pronounced effect on the peak-to-plateau ratio for the thicker foil. The treatment beam, being unfocussed, had a broader Bragg peak than the raw beam. A 1.3 ± 0.1 MeV FWHM peak width in the energy distribution was used in the simulation to match the Bragg peak width. An additional 1.3–2.24 mm of water in the water column was required over the nominal values to match the measured depth penetration. Conclusions: The proton Bragg curve measured for the 0.1016 mm thick Ta foil provided the most accurate benchmark, having a low contribution of proton scatter from upstream of the water tank. The accuracy was 0.15% in measured beam energy and 0.3% in measured depth penetration at the Bragg peak. The depth of the distal edge of the Bragg peak in the simulation fell short of measurement, suggesting that the mean ionization potential of water is 2–5 eV higher than the 78 eV used in the stopping power calculation for the simulation. The eye treatment beam line depth dose curves provide validation of Monte Carlo simulation of a Bragg curve and SOBP with 4%/2 mm accuracy.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Interface gasket for building envelope

A gasket assembly for attaching a window to a panel opening includes an inner frame, an outer frame, and an elastic material connecting the inner frame to the outer frame. The elastic material extends contiguously and circumferentially to couple the outer frame to the inner frame. The outer frame and inner frame can include gap flanges and the elastic material can include opposing lateral side portions. The gap flanges are embedded in the lateral side portions of the elastic material. The outer frame includes connecting structure for coupling of the outer frame to the panel opening. The inner frame includes a connecting structure for coupling of the gasket assembly to the window. The gasket assembly is configured to support the window in the panel opening and form a seal between the panel opening and the window. A method of making a gasket assembly is also disclosed.

Aaron, Adam M.↗
NASA NTRS2002

Light-Toned, Layered Outcrops of Northern Terra Meridiani Mars: Viking, Phobos 2, and Mars Global Surveyor Observations

Locating outcrops of sedimentary rock on Mars is an important step toward deciphering the planet's geologic and climatologic record. Sedimentary rock representing the earliest martian environments, are of particular interest in this context. This is a report about a vast exposure of material proposed to be martian sedimentary rock. The outcrops cover an area (approximately sq 300,000 km) roughly the size of the Colorado Plateau in North America (approximately 260,000 sq km). The materials occur in northern Terra Meridiani, near of one of the four sites being considered for a 2004 NASA Mars Exploration Rover (MER) landing. The landing ellipse, centered at deg S, deg W, lies in a region exhibiting smooth and rough (at meter scale) dark-toned surfaces, with scattered light-toned patches. Stratigraphically, the dark-toned materials at the MER site lie unconformably on top of a previously-eroded, light-toned surface; the light-toned patches in the landing ellipse are geologic windows down to this lower stratigraphic unit. North of the landing ellipse, the light-toned materials are well-exposed because the darker materials have been removed, stranding outlier remnants in a few locations. The light-toned materials are layered, vertically heterogeneous, and exhibit lateral continuity over hundreds of kilometers. Eroded layers produce cliffs; some outcrops are expressed as mesas, buttes, and spires; and impact craters ranging in diameter from a few meters to tens of kilometers are interbedded with the layers. The purpose of this report is to summarize the results of greater than 6 years of photogeologic investigation into the nature of the light-toned outcrops of northern Terra Meridiani. The work is a 'snapshot' of progress made toward eventual geologic mapping and establishment of the stratigraphic sequence for the materials through 30 September 2002, a day prior to the first release of Mars Odyssey Thermal Emission Imaging System (THEMIS) data to the NASA Planetary Data System (PDS). The main body of data examined were Mars Global Surveyor (MGS) Mars Orbiter Camera (MOC) images acquired through 30 September 2002. The data also 2 include Viking orbiter images, a Phobos 2 Termoscan image, MGS Mars Orbiter Laser Altimeter (MOLA) topographic observations, and the products of published Viking Infrared Thermal Mapper (IRTM) and Mars Global Surveyor (MGS) Thermal Emission Spectrometer (TES) analyses. Through September 2002, over 126,000 MOC images had been acquired, and greater than 600 of the MOC narrow angle (1.5-12 m/pixel) images occur within the portions of Terra Meridiani and southwestern Arabia Terra.

Edgett, Kenneth S.↗
DOE OSTI2016

Bivalence Mn5O8 with hydroxylated interphase for high-voltage aqueous sodium-ion storage

Aqueous electrochemical energy storage devices have attracted significant attention owing to their high safety, low cost, and environmental friendliness. However, their applications have been limited by a narrow potential window (~1.23 V), beyond which the hydrogen and oxygen evolution reactions occur. Here, we report the formation of layered Mn 5 O 8 pseudocapacitor electrode material with a well ordered hydroxylated interphase. A symmetric full cell using such electrodes demonstrates a stable potential window of 3.0 V in an aqueous electrolyte, as well as high energy and power performance, nearly 100% coulombic efficiency and 85% energy efficiency after 25,000 charge-discharge cycles. Furthermore, the interplay between hydroxylated interphase on the surface and the unique bivalence structure of Mn 5 O 8 suppresses the gas evolution reactions, offers a two-electron charge transfer via Mn 2+ /Mn 4+ redox couple, and provides facile pathway for Na-ion transport via intra-/inter-layer defects of Mn 5 O 8 .

25 ENERGY STORAGE↗
NASA NTRS2004

Windows(Registered Trademark)-Based Software Models Cyclic Oxidation Behavior

Oxidation of high-temperature aerospace materials is a universal issue for combustion-path components in turbine or rocket engines. In addition to the question of the consumption of material due to growth of protective scale at use temperatures, there is also the question of cyclic effects and spallation of scale on cooldown. The spallation results in the removal of part of the protective oxide in a discontinuous step and thereby opens the way for more rapid oxidation upon reheating. In experiments, cyclic oxidation behavior is most commonly characterized by measuring changes in weight during extended time intervals that include hundreds or thousands of heating and cooling cycles. Weight gains occurring during isothermal scale-growth processes have been well characterized as being parabolic or nearly parabolic functions of time because diffusion controls reaction rates. In contrast, the net weight change in cyclic oxidation is the sum of the effects of the growth and spallation of scale. Typically, the net weight gain in cyclic oxidation is determined only empirically (that is, by measurement), with no unique or straightforward mathematical connection to either the rate of growth or the amount of metal consumed. Thus, there is a need for mathematical modeling to infer spallation mechanisms. COSP is a computer program that models the growth and spallation processes of cyclic oxidation on the basis of a few elementary assumptions that were discussed in COSP: A Computer Model of Cyclic Oxidation, Oxidation of Metals, vol. 36, numbers 1 and 2, 1991, pages 81-112. Inputs to the model include the selection of an oxidation-growth law and a spalling geometry, plus oxide-phase, growth-rate, cycle-duration, and spall-constant parameters. (The spalling fraction is often shown to be a constant factor times the existing amount of scale.) The output of COSP includes the net change in weight, the amounts of retained and spalled oxide, the total amounts of oxygen and metal consumed, and the terminal rates of weight loss and metal consumption.

Smialek, J. L.↗
DOE OSTI2015

Low-cost, highly transparent flexible low-e coating film to enable electrochromic windows with increased energy savings

Five Quads of energy are lost through windows annually in the U.S. Low-e coatings are increasingly employed to reduce the wasted energy. Most commonly, the low-e coating is an oxide material applied directly to the glass at high temperature. With over 100,000,000 existing homes, a retrofit product is crucial to achieve widespread energy savings. Low-e films, i.e. coatings on polymeric substrates, are now also available to meet this need. However, the traditional oxide materials and process is incompatible with low temperature plastics. Alternate high performing low-e films typically incorporate materials that limit visible transmission to 35% or less. Further, the cost is high. The objective of this award was to develop a retrofit, integrated low-e/electrochromic window film to dramatically reduce energy lost through windows. While field testing of state-of-the-art electrochromic (EC) windows show the energy savings are maximized if a low-e coating is used in conjunction with the EC, available low-e films have a low visible transmission (~70% or less) that limits the achievable clear state and therefore, appearance and energy savings potential. Comprehensive energy savings models were completed at Lawrence Berkeley National Lab (LBNL). A parametric approach was used to project energy usage for windows with a large range of low-e properties across all U.S. climate zones, without limiting the study to materials that had already been produced commercially or made in a lab. The model enables projection of energy savings for low-e films as well as integrated low-e/EC products. This project developed a novel low-e film, optimized for compatibility with EC windows, using low temperature, high deposition rate processes for the growth of low-e coatings on plastic films by microwave plasma enhanced chemical vapor deposition. Silica films with good density and optical properties were demonstrated at deposition rates as high as 130Å/sec. A simple bi-layer low-e stack of silica and a transparent conductive oxide demonstrated 90% visible transmission with high thermal infrared reflectivity characteristic of conventional low-e coatings. A slightly more complex stack provided high solar infrared reflection without sacrificing visible transmission or thermal infrared reflection. Successful completion of the effort produced a prototype integrated low-e, dynamic window film with characterized energy saving potential. Cost modeling for the passive bi-layer, low-e film projects a manufacturing cost of ~$0.50/ft2 for a plant with 10M ft2/yr capacity. The novel thin film processes developed here enable high deposition rate (low cost), optical quality oxide coatings at low temperatures. When combined with engineered materials, ITN’s coating will result in low-cost, low-e films that reflect a high degree of infrared radiation without substantially reducing the visible transmission. The resultant window film will improve the U-value and achieve SHGC improvements over bare glass. The new low-e coating will be particularly attractive when combined with an electrochromic film. Low-e coating design guided by energy savings modeling allows customization of the product for different climate zones.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2017

Perovskite Solar Cells for High-Efficiency Tandems

The first monolithic perovskite/silicon tandem was made with a diffused silicon p-n junction, a tunnel junction made of n ++ hydrogenated amorphous silicon, a titania electron transport layer, a methylammonium lead iodide absorber, and a Spiro-OMeTAD hole transport layer (HTL). The power conversion efficiency (PCE) was only 13.7% due to excessive parasitic absorption of light in the HTL, limiting the matched current density to 11.5 mA/cm 2 . Werner et al. 15 raised the PCE to a record 21.2% by switching to a silicon heterojunction bottom cell and carefully tuning layer thicknesses to achieve lower optical loss and a higher current density of 15.9 mA/cm 2 . It is clear from these reports that minimizing parasitic absorption in the window layers is crucial to achieving higher current densities and efficiencies in monolithic tandems. To this end, the window layers through which light first passes before entering the perovskite and silicon absorber materials must be highly transparent. The front electrode must also be conductive to carry current laterally across the top of the device. Indium tin oxide (ITO) is widely utilized as a transparent electrode in optoelectronic devices such as flat-panel displays, smart windows, organic light-emitting diodes, and solar cells due to its high conductivity and broadband transparency. ITO is typically deposited through magnetron sputtering; however, the high kinetic energy of sputtered particles can damage underlying layers. In perovskite solar cells, a sputter buffer layer is required to protect the perovskite and organic carrier extraction layers from damage during sputter deposition. The ideal buffer layer should also be energetically well aligned so as to act as a carrier-selective contact, have a wide bandgap to enable high optical transmission, and have no reaction with the halides in the perovskite. Additionally, this buffer layer should act as a diffusion barrier layer to prevent both organic cation evolution and moisture penetration to overcome the often-reported thermal and environmental instability of metal halide perovskites. Previous perovskite-containing tandems utilized molybdenum oxide (MoO x ) as a sputter buffer layer, but this has raised concerns over long-term stability, as the iodide in the perovskite can chemically react with MoO x . Mixed-cation perovskite solar cells have consistently outperformed their single-cation counterparts. The first perovskite device to exceed 20% PCE was fabricated with a mixture of methylammonium (MA) and formamidinium (FA). Recent reports have shown promising results with the introduction of cesium mixtures, enabling high efficiencies with improved photo-, moisture, and thermal stability. The increased moisture and thermal stability are especially important as they broaden the parameter space for processing on top of the perovskite, enabling the deposition of metal oxide contacts through atomic layer deposition (ALD) or chemical vapor deposition (CVD) that may require elevated temperatures or water as a counter reagent. Both titanium dioxide (TiO 2 ) and tin oxide (SnO 2 ) have consistently proven to be effective electron-selective contacts for perovskite solar cells and both can be deposited via ALD at temperatures below 150 °C. We introduced a bilayer of SnO 2 and zinc tin oxide (ZTO) that can be deposited by either low-temperature ALD or pulsed-CVD as a window layer with minimal parasitic absorption, efficient electron extraction, and sufficient buffer properties to prevent the organic and perovskite layers from damage during the subsequent sputter deposition of a transparent ITO electrode. We explored pulsed-CVD as a modified ALD process with a continual, rather than purely step-wise, growth component in order to considerably reduce the process time of the SnO 2 deposition process and minimize potential perovskite degradation. These layers, when used in an excellent mixed-cation perovskite solar cell atop a silicon solar cell tuned to the infrared spectrum, enable highly efficient perovskite-silicon tandem solar cells with enhanced thermal and environmental stability.

42 ENGINEERING↗
NASA NTRS1988

An investigation of the optical constants and band gap of chromium disilicide

Optical properties of polycrystalline thin films of CrSi2 grown by the diffusion couple method on silicon substrates were investigated. An analysis of the energy dependence of the absorption coefficient indicates that the material is an indirect forbidden gap semiconductor with a band-gap value of slightly less than 0.35 eV. This result was confirmed by measurements of the temperature dependence of the intrinsic conductivity. The value of the bandgap corresponds well to an important window of transparency in the earth's atmosphere (3-5 microns), which makes the material of potential interest for IR detector applications.

Bost, M. C.↗
DOE OSTI2019

Highly efficient removal of both cationic and anionic dyes from wastewater with a water-stable and eco-friendly Fe-MOF via host-guest encapsulation

Here, a water-stable cationic Fe based metal organic framework, CPM-97-Fe, was successfully synthesized in a large scale by a modified method (CPM: Crystalline Porous Materials). The adsorption behaviors, including removal efficiency, adsorption kinetics and isotherms of nine hazardous dyes in wastewater were investigated with different pH and organic solvents. The pseudo-second-order adsorption rate constant follows the order of Reactive Brilliant Red X-3B (X-3B, 0.0205 g mg -1 min -1 ) > Acid orange 7 (AO7, 0.0112 g mg -1 min -1 ) > Congo Red (CR, 0.0080 g mg -1 min -1 ) > Methylene Blue (MB, 0.0061 g mg -1 min -1 ) > Rhodamine B (RhB, 0.0049 g mg -1 min -1 ) > Croscein Scarlet 3B (CS3B, 0.0041 g mg -1 min -1 ) > Methyl Blue (MB, 0.0017 g mg -1 min -1 ) = New Coccine (NC, 0.0017 g mg -1 min -1 ) > Acid Black 1 (AB1, 0.0014 g mg -1 min -1 ). It is found that the adsorption quasi-equilibrium can reach quickly within 30 min, but the dyes with proper structure (i.e. proper distance between two sulfonic groups, less azo benzene hindrance effect, more reactive Cl groups, and more benzene rings), smaller molecular size, more negative charges, lower molecular mass favor the faster adsorption. The adsorption capacity obeys another sequence of CR (831 mg g -1 ) > X-3B (648 mg g -1 ) > AO7 (502 mg g -1 ) > MLB (380 mg g -1 ) > CS3B (356 mg g -1 ) > AB1 (325 mg g -1 ) > RhB (306 mg g -1 ) > MB (304 mg g -1 ) > NC (157 mg g -1 ). It is disclosed that CPM-97-Fe can adsorb more dyes with larger molecular mass, less negative charges, and a proper structure. Especially for Congo red, the adsorption capacity on CPM-97-Fe is 831 mgg -1 , 8.1 times that on activated carbon (103 mgg -1 ). Even the adsorption capacities of very bulky Rhodamine B and Methyl Blue reach as high as 306 and 304 mgg -1 , respectively, ranking the highest level among MOF materials. Moreover, the special structure of CPM-97-Fe with big open windows and high specific surface area of 1397.0 m 2 g -1 contributes to the fast adsorption and high capacity towards all investigated dyes via the host-guest encapsulation mechanism including electrostatic interaction, ion exchange, π-π stacking interaction, as well as pore filling.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Roll-to-Roll Advanced Materials Manufacturing DOE Laboratory Collaboration - FY2018 Final Report

High-value R2R processing is used to support a wide range of products in applications which span many industrial business sectors. The overall R2R process technology can be considered as “mature” as the process methodology and has been in use for decades. This continuous processing technique traditionally involves deposition of material(s) onto moving webs or carriers or other continuous R2R, belt-fed, or conveyor-based processes that enable successive steps to build a final version which serves to support the deposited materials. Current process technologies, which typify “roll to roll”, include tape casting, silk-screen printing, reel-to-reel vacuum deposition/coating and R2R lithography. Products supported by R2R manufacturing include micro-electronics, electro-chromic window films, PVs, fuel cells for energy conversion, battery electrodes for energy storage, and barrier materials. Due to innovation in materials and process equipment, high-quality yet very low-cost multi-layer technologies can be manufactured on a very cost-competitive basis. To move energy-related products from high-cost niche applications to the commercial sector, a means must be available to enable manufacture of these products in a cost-competitive manner that is affordable by the general consumer. Fortunately, products such as fuel cells, thin- and mid-film PVs, batteries, electrochromic and piezoelectric films, water separation membranes, and other energy saving technologies readily lend themselves to manufacture using R2R approaches.Within the DOE EERE AMO, it was recognized that establishment of a program supported at the DOE National Laboratories, along with their immense design of materials and equipment modelling capabilities enabled with use of high-performance computing, could take advantage of available R2R infrastructure to manufacture new technologies. In FY 2016, a R2R Consortium was established and provided with initial “seed” funding to take an approach that was envisioned to be supportable by advanced manufacturing R2R processes. This collaborative approach was designed to foster identification and development of materials and processes related to R2R for clean-energy product development. Using computational and experimental capabilities by acknowledged subject matter experts within the supported National Laboratory system, this collaborative project would leverage the capabilities and expertise at each of four laboratories to further the development of an enabling high-volume cost-competitive platform technology. The collaboration team that is comprised of ORNL, ANL, NREL and LBNL, coordinating with EPB and other selected industry partners, was formed in April 2016 to initially address enhancing battery electrode performance and R2R manufacturing challenges. The research efforts were to predict and measure changes and results in electrode morphology and performance based on process condition changes; to evaluate mixed, active, particle size deposition and drying for novel electrode materials; to model various process condition changes and the resulting morphology and electrode performance; and to develop and validate NDE techniques for in-line measurement of battery electrode material properties. These efforts carried through FY 2017 and completed at the end of FY 2018.The approach was to look at compositions of materials with different particle sizes to make electrode samples using a R2R manufacturing process. The shape, size, and morphology of the materials, the chemistry of the formulation, the nature of slurries, their coating rate, the rate of drying all play a role in determining the final coating architecture, quality, and performance. A commercial cathode material was selected to make a series of cathodes and anodes by single pass, dual pass and slot die methods. Analysis of all the compiled results for this battery electrode development were that the best performing cathodes included: dual-pass electrode with large particles near the foil, mixed small and large particles, and small particles only. Whereas, the best performing anodes were with a mix of small and large graphite particles. An additional core project was added in FY 2017 to conduct studies of fuel cell materials that can be produced using R2R processes. The goal of this project is to explore, understand and optimize material and process parameters to support increased throughput, increased quality, and reduced cost for high volume production of gas-diffusion electrodes (GDEs) for PEMFCs. Project work in FY 2018 were to use a R2R process to fabricate electrodes without ionomer overlayer that can produce the equivalent mass activity as spray-coated electrodes with an ionomer overlayer. Oxygen-limiting current measurements were utilized to optimize oxygen mass transport. Alcohol-rich solvents were investigated, and results were that the alcohol and water ratio can be tuned to control ionomer distribution. Water-rich solvents produce a more dispersed ink which results in better high-current density performance.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Performance of Quantum Dot Coatings for Luminescent Solar Concentrating Windows: Cooperative Research and Development Final Report, CRADA Number CRD-16-00640

The two major outcomes from this DOE supported collaboration between UbiQD and NREL were: 1) an expert analysis/modeling of the expected performance and cost of luminescent solar concentrating windows with quantum dot coatings, and 2) critical R&D characterization of materials and device performance analysis using equipment and processes that are too expensive for UbiQD to perform in-house. The latter also included third-party validation of the device performance with an NREL-certified conversion efficiency that was ultimately published. (see ACS Energy Lett. 2018 and recently ACS Appl. Energy Mater. 2020).

14 SOLAR ENERGY↗
DOE OSTI2013

Evaluation and Testing of the ADVANTG Code on SNM Detection

Pacific Northwest National Laboratory (PNNL) has been tasked with evaluating the effectiveness of ORNL’s new hybrid transport code, ADVANTG, on scenarios of interest to our NA-22 sponsor, specifically of detection of diversion of special nuclear material (SNM). PNNL staff have determined that acquisition and installation of ADVANTG was relatively straightforward for a code in its phase of development, but probably not yet sufficient for mass distribution to the general user. PNNL staff also determined that with little effort, ADVANTG generated weight windows that typically worked for the problems and generated results consistent with MCNP. With slightly greater effort of choosing a finer mesh around detectors or sample reaction tally regions, the figure of merit (FOM) could be further improved in most cases. This does take some limited knowledge of deterministic transport methods. The FOM could also be increased by limiting the energy range for a tally to the energy region of greatest interest. It was then found that an MCNP run with the full energy range for the tally showed improved statistics in the region used for the ADVANTG run. The specific case of interest chosen by the sponsor is the CIPN project from Las Alamos National Laboratory (LANL), which is an active interrogation, non-destructive assay (NDA) technique to quantify the fissile content in a spent fuel assembly and is also sensitive to cases of material diversion. Unfortunately, weight windows for the CIPN problem cannot currently be properly generated with ADVANTG due to inadequate accommodations for source definition. ADVANTG requires that a fixed neutron source be defined within the problem and cannot account for neutron multiplication. As such, it is rendered useless in active interrogation scenarios. It is also interesting to note that this is a difficult problem to solve and that the automated weight windows generator in MCNP actually slowed down the problem. Therefore, PNNL had determined that there is not an effective tool available for speeding up MCNP for problems such as the CIPN scenario. With regard to the Benchmark scenarios, ADVANTG performed very well for most of the difficult, long-running, standard radiation detection scenarios. Specifically, run time speedups were observed for spatially large scenarios, or those having significant shielding or scattering geometries. ADVANTG performed on par with existing codes for moderate sized scenarios, or those with little to moderate shielding, or multiple paths to the detectors. ADVANTG ran slower than MCNP for very simply, spatially small cases with little to no shielding that run very quickly anyway. Lastly, ADVANTG could not solve problems that did not consist of fixed source to detector geometries. For example, it could not solve scenarios with multiple detectors or secondary particles, such as active interrogation, neutron induced gamma, or fission neutrons.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Atomistic Conversion Reaction Mechanism of WO 3 in Secondary Ion Batteries of Li, Na, and Ca

Abstract Intercalation and conversion are two fundamental chemical processes for battery materials in response to ion insertion. The interplay between these two chemical processes has never been directly seen and understood at atomic scale. Here, using in situ HRTEM, we captured the atomistic conversion reaction processes during Li, Na, Ca insertion into a WO 3 single crystal model electrode. An intercalation step prior to conversion is explicitly revealed at atomic scale for the first time for Li, Na, Ca. Nanoscale diffraction and ab initio molecular dynamic simulations revealed that after intercalation, the inserted ion–oxygen bond formation destabilizes the transition‐metal framework which gradually shrinks, distorts and finally collapses to an amorphous W and M x O (M=Li, Na, Ca) composite structure. This study provides a full atomistic picture of the transition from intercalation to conversion, which is of essential importance for both secondary ion batteries and electrochromic devices.

He, Yang↗