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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 1,459 records · Page 81
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

A New Method for Ice-Ice Aggregation in the Adaptive Habit Model

In this paper, a novel methodology for modeling ice-ice aggregation is presented. This methodology combines a modified hydrodynamic collection algorithm with bulk aggregate characteristic information from an offline simulator that collects ice particles, namely, the Ice Particle and Aggregate Simulator, and has been implemented into the Adaptive Habit Microphysics scheme in the Weather Research and Forecasting Model. Aggregates, or snow, are formed via collection of cloud ice particles, where initial ice characteristics and the resulting geometry determine aggregate characteristics. Upon implementation, idealized squall-line simulations are performed to examine the new methodology in comparison with commonly used bulk microphysics schemes. It is found that the adaptive habit aggregation parameterization develops snow and reduces ice mass and number concentrations compared to other schemes. The development of aggregates through the new methodology cascades into other interesting effects, including enhancements in ice and snow growth, as well as homogeneous freezing. Further microphysical analyses reveal varying sensitivities, where snow processes are most sensitive to the new parameterization, followed by ice, then cloud, rain, and graupel processes. Further, the new scheme results in enhancements in surface precipitation due to the persistence of snow at lower altitudes. This persistence is a result of shape-dependent melting and sublimation, increasing the residence time. Moreover, these low-level enhancements are reflected in increases in radar reflectivity at the surface and its spatial distribution. Finally, the ability to predict snow shape and density allows for the simulation of polarimetric radar quantities, resulting in signature enhancements compared to schemes that do not consider spatial and temporal variations in snow shape and density.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Origins of enhanced thermoelectric power factor in topologically insulating Bi{sub 0.64}Sb{sub 1.36}Te{sub 3} thin films

In this research, we report the enhanced thermoelectric power factor in topologically insulating thin films of Bi{sub 0.64}Sb{sub 1.36}Te{sub 3} with a thickness of 6–200 nm. Measurements of scanning tunneling spectroscopy and electronic transport show that the Fermi level lies close to the valence band edge, and that the topological surface state (TSS) is electron dominated. We find that the Seebeck coefficient of the 6 nm and 15 nm thick films is dominated by the valence band, while the TSS chiefly contributes to the electrical conductivity. In contrast, the electronic transport of the reference 200 nm thick film behaves similar to bulk thermoelectric materials with low carrier concentration, implying the effect of the TSS on the electronic transport is merely prominent in the thin region. The conductivity of the 6 nm and 15 nm thick film is obviously higher than that in the 200 nm thick film owing to the highly mobile TSS conduction channel. As a consequence of the enhanced electrical conductivity and the suppressed bipolar effect in transport properties for the 6 nm thick film, an impressive power factor of about 2.0 mW m{sup −1} K{sup −2} is achieved at room temperature for this film. Further investigations of the electronic transport properties of TSS and interactions between TSS and the bulk band might result in a further improved thermoelectric power factor in topologically insulating Bi{sub 0.64}Sb{sub 1.36}Te{sub 3} thin films.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Theoretical rotation-vibration spectrum of thioformaldehyde

We present a variational calculation of the first comprehensive T = 300 K rovibrational line list for thioformaldehyde, H{sub 2}CS. It covers 41 809 rovibrational levels for states up to J{sub max} = 30 with vibrational band origins up to 5000 cm{sup −1} and provides the energies and line intensities for 547 926 transitions from the ground vibrational state to these levels. It is based on our previously reported accurate ab initio potential energy surface and a newly calculated ab initio dipole moment surface. Minor empirical adjustments are made to the ab initio equilibrium geometry to reduce systematic errors in the predicted intra-band rotational energy levels. The rovibrational energy levels and transition intensities are computed variationally by using the methods implemented in the computer program TROVE. Transition wavelengths and intensities are found to be in excellent agreement with the available experimental data. The present calculations correctly reproduce the observed resonance effects, such as intensity borrowing, thus reflecting the high accuracy of the underlying ab initio surfaces. We report a detailed analysis of several vibrational bands, especially those complicated by strong Coriolis coupling, to facilitate future laboratory assignments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Vibrational sum frequency generation spectroscopy reveals the inertness of chromium oxide (001) surfaces

Nanoengineered metal oxides such as Cr(III)-oxide (chromia) films have diverse potential applications in corrosion inhibition, remediation, energy generation, catalysis, data storage, and biological and environmental systems. Concerns about material degradation or oxidation to toxic chromate necessitate an understanding of chromia/aqueous interfaces, beginning with their hydroxylation and hydration behavior. Vibrational sum-frequency generation spectroscopy (vSFG) provides specific molecular-level information about water at the oxide/aqueous junction with high surface selectivity. To overcome the strong absorber problem typical of certain metal oxides in the UV–visible range during nonlinear optical studies, we employed molecular beam epitaxy to deposit transparent, epitaxial nanofilms of Cr 2 O 3 with (001) crystalline orientation on sapphire (Al 2 O 3 (001)) substrates, as confirmed by atomic force microscopy and X-ray diffraction. vSFG spectra of the air and water interfaces of the Cr 2 O 3 (001) films reveal hydroxyl features corresponding to both dissociated and molecular water on the surface. In contrast to the dangling hydroxyls found on the bare Al 2 O 3 (001) substrate, the hydroxyl groups on the deposited Cr 2 O 3 (001) nanofilm do not readily undergo isotopic H/D exchange when exposed to varying forms of D 2 O under ambient conditions. When considering the chemistries of the corresponding trivalent cations in aqueous solution, the finding is at variance with their similar acidities and proton exchange dynamics but consistent with markedly slower inner-sphere water ligand exchange of hexaquo Cr 3+ . This finding challenges the idea that proton and water exchange at the water/Cr₂O₃(001) interface are solely correlated, driven by the strength of metal-bridging oxygen bonds and surface hydroxyl distribution, without direct causation.

Boamah-Agyemang, Mavis D. [Pacific Northwest Natio↗
DOE OSTI2013

Excited collective states of heavy even-even nuclei

Quadrupole-type collective excitations of even-even nuclei are analyzed. In this analysis, transverse {gamma} vibrations of the nuclear surface are taken into account effectively, while longitudinal beta vibrations remain free. A potential energy of the exponential form is used for free surface longitudinal beta vibrations. The behavior of the energy levels of excited states in the ground-state, {beta}, and {gamma} bands of heavy nuclei is studied, and the predictive potential of the model used is demonstrated for transfermium nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Technical Use Guidance for Engraving with a FiberMark Epilog Laser Engraver

The FiberMark Epilog Laser Engraver is useful tool having the ability to etch and mark a wide variety of metals and plastics. This laser engraver is capable of creating different marks including annealing metal, etching metal, metal polishing, and plastic marking. Annealing metal is a process in which the metal is heated to a high temperature creating a permanent oxide layer on the surface resulting in a high contrast mark. The benefit of annealing is this type of mark is created without changing the surface finish of the metal. Annealing is the best choice for marking targets used in the Pu238 program due to the high contrast mark it is easily visible throughout the production process. Metal engraving is a process in which the metal is removed from the surface by vaporization. To make a deep metal engraving multiple passes may be required particularly if the metal has a high hardness level (such as stainless steel). Metal polishing is a process in which the surface of the metal is heated quickly causing the color to change and take on a mirror-like finish. This process is best for metals that are darker or have a matte finish. Plastic marking occurs with engineered plastics which undergo a color change in the surface without the surface being damaged. The plastics that are most compatible with the laser engraver’s 1065 nm wavelength of light are PET, ABS, polycarbonate and colored Delrin.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Controlled mechnaical modification of manganite surface with nanoscale resolution

In this study, we investigated the surfaces of magnetoresistive manganites, La 1-x Ca x MnO 3 and La 2-2x Sr 1+2x Mn 2 O 7 , using a combination of ultrahigh vacuum conductive, electrostatic and magnetic force microscopy methods. Scanning as-grown film with a metal tip, even with zero applied bias, was found to modify the surface electronic properties such that in subsequent scans, the conductivity is reduced below the noise level of conductive probe microscopy. Scanned areas also reveal a reduced contact potential difference relative to the pristine surface by ~0.3 eV. Finally, we propose that contact-pressure of the tip modifies the electrochemical potential of oxygen vacancies via the Vegard effect, causing vacancy motion and concomitant changes of the electronic properties.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A multiyear tropical Pacific cooling response to recent Australian wildfires in CESM2

The climate response to biomass burning emissions from the 2019–2020 Australian wildfire season is estimated from two 30-member ensembles using CESM2: one of which incorporates observed wildfire emissions and one that does not. In response to the fires, an increase in biomass aerosol burdens across the southern hemisphere is simulated through late 2019 and early 2020, accompanied by an enhancement of cloud albedo, particularly in the southeastern subtropical Pacific Ocean. In turn, the surface cools, the boundary layer dries, and the moist static energy of the low-level flow into the equatorial Pacific is reduced. In response, the intertropical convergence zone migrates northward and sea surface temperature in the Niño3.4 region cools, with coupled feedbacks amplifying the cooling. A subsequent multiyear ensemble mean cooling of the tropical Pacific is simulated through the end of 2021, suggesting an important contribution to the 2020–2022 strong La Niña events.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Final Report for DoE Grant DE-SC-0011689 - Studies of Particle Astrophysics at the Cosmic Frontier

Our research focuses on the “Cosmic Frontier”, one of the three principle thrusts of the DoE Office of Science High Energy Physics research program. The 2013 community summer study “Snowmass on the Mississippi” catalyzed joint work to describe the status and future prospects of this research thrust. Over its history, the field of cosmic ray studies has provided many discoveries of central importance to the the progress of high energy physics, including the identification of new elementary particles, measurements of particle interactions far above accelerator energies, and the confirmation of neutrino oscillations. In our research we continued this tradition, employing 2 instruments (the Auger Observatory and the HAWC Observatory) to study high energy physics questions using cosmic rays. One approach to addressing particle physics questions at the cosmic frontier is to study the very highest energy cosmic rays. This has been the major thrust of our research effort. The two largest currently operating ultra-high energy cosmic ray (UHECR) observatories are the Pierre Auger Observatory in the Southern hemisphere, covering an area of 3000 km 2 and the Telescope Array (TA) in the Northern hemisphere, covering about 700 km 2 . The observatories sample the cosmic ray air showers at ground level (with 1660 water Cerenkov stations in the Auger surface detector), and also measure the longitudinal development of air showers on clear moonless nights (approx. 10% of the events) using atmospheric fluorescence detectors. The observatories have recently installed low energy extensions, which provide an overlap with the LHC energy regime. The Auger and TA teams have established joint working groups to discuss experimental methods, compare data analyses and modeling, and perform cross calibrations. Another approach is to study high energy gamma rays. The High Altitude Water Cerenkov (HAWC) gamma-ray observatory is located at 4100 m above sea level near Pico de Orizaba in central Mexico. HAWC is the most sensitive, wide field of view, TeV gamma-ray observatory in operation. After 4 years of construction, operation of the full detector began in March 2015. The HAWC detector contains 300 tanks each 7.3 m in diameter and 4.5 m deep containing pure water. Each water tank is instrumented with 4 upward-viewing photomultiplier tubes mounted at their bottom. The water tanks record the energy deposited by and arrival times of the constituent components of impinging extensive air showers (EAS). The tanks are close-packed to optimize the spatial sampling of the shower front. The distribution of deposited energy across the shower is used for gamma-hadron rejection. Showers with large energy deposit away from the core are rejected as being hadron-initiated. The detector operates at full efficiency above 3 TeV. The angular resolution above that energy approaches 0.1 degree. As the detector operates both day and night, the wide field of view of ~2 sr, allows ~2/3 of the sky to be observed each day.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Plasma Processing of SRF Cavities for the next Generation Of Particle Accelerators

The cost-effective production of high frequency accelerating fields are the foundation for the next generation of particle accelerators. The Ar/Cl2 plasma etching technology holds the promise to yield a major reduction in cavity preparation costs. Plasma-based dry niobium surface treatment provides an excellent opportunity to remove bulk niobium, eliminate surface imperfections, increase cavity quality factor, and bring accelerating fields to higher levels. At the same time, the developed technology will be more environmentally friendly than the hydrogen fluoride-based wet etching technology. Plasma etching of inner surfaces of standard multi-cell SRF cavities is the main goal of this research in order to eliminate contaminants, including niobium oxides, in the penetration depth region. Successful plasma processing of multi-cell cavities will establish this method as a viable technique in the quest for more efficient components of next generation particle accelerators. In this project the single-cell pill box cavity plasma etching system is developed and etching conditions are determined. An actual single cell SRF cavity (1497 MHz) is plasma etched based on the pill box cavity results. The first RF test of this plasma etched cavity at cryogenic temperature is obtained. The system can also be used for other surface modifications, including tailoring niobium surface properties, surface passivation or nitriding for better performance of SRF cavities. The results of this plasma processing technology may be applied to most of the current SRF cavity fabrication projects. In the course of this project it has been demonstrated that a capacitively coupled radio-frequency discharge can be successfully used for etching curved niobium surfaces, in particular the inner walls of SRF cavities. The results could also be applicable to the inner or concave surfaces of any 3D structure other than an SRF cavity.

43 PARTICLE ACCELERATORS↗
DOE OSTI2012

Enhancing VHTR passive safety and economy with thermal radiation based direct reactor auxiliary cooling system

One of the most important requirements for Gen. IV Very High Temperature Reactor (VHTR) is passive safety. Currently all the gas cooled version of VHTR designs use Reactor Vessel Auxiliary Cooling System (RVACS) for passive decay heat removal. The RVACS can be characterized as a surface-based decay heat removal system. It is especially suitable for smaller power reactors since small systems have relatively larger surface area to volume ratio. However, RVACS limits the maximum achievable power level for modular VHTRs due to the mismatch between the reactor power (proportional to the core volume) and decay heat removal capability (proportional to the vessel surface area). Besides the safety considerations, VHTRs also need to be economical in order to compete with other reactor concepts and other types of energy sources. The limit of decay heat removal capability set by using RVACS has affected the economy of VHTRs. A potential alternative solution is to use a volume-based passive decay heat removal system, called Direct Reactor Auxiliary Cooling Systems (DRACS), to remove or mitigate the limitation on decay heat removal capability. DRACS composes of natural circulation loops with two sets of heat exchangers, one on the reactor side and another on the environmental side. For the reactor side, cooling pipes will be inserted into holes made in the outer or inner graphite reflector blocks. There will be gaps or annular regions formed between these cooling pipes and their corresponding surrounding graphite surfaces. Graphite has an excellent heat conduction property. By taking advantage of this feature, we can have a volume-based method to remove decay heat. The scalability can be achieved, if needed, by employing more rows of cooling pipes to accommodate higher decay heat rates. Since heat can easily conduct through the graphite regions among the holes made for the cooling pipes, those cooling pipes located further away from the active core region can still be very effective in removing decay heat. By removing the limit on the decay heat removal capability due to the limited available surface area as in a RVACS, the reactor power density and therefore the reactor power can be significantly increased, without losing the passive heat removal feature. This paper introduces the concept of using DRACS to enhance VHTR passive safety and economics. Three design options with different cooling pipe locations are discussed. Analysis results from a lumped volume based model and CFD simulations are presented. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2020

Azobenzene-based sinusoidal surface topography drives focal adhesion confinement and guides collective migration of epithelial cells

Surface topography is a key parameter in regulating the morphology and behavior of single cells. At multicellular level, coordinated cell displacements drive many biological events such as embryonic morphogenesis. However, the effect of surface topography on collective migration of epithelium has not been studied in detail. Mastering the connection between surface features and collective cellular behaviour is highly important for novel approaches in tissue engineering and repair. Herein, we used photopatterned microtopographies on azobenzene-containing materials and showed that smooth topographical cues with proper period and orientation can efficiently orchestrate cell alignment in growing epithelium. Furthermore, the experimental system allowed us to investigate how the orientation of the topographical features can alter the speed of wound closure in vitro. Our findings indicate that the extracellular microenvironment topography coordinates their focal adhesion distribution and alignment. These topographic cues are able to guide the collective migration of multicellular systems, even when cell–cell junctions are disrupted.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Tetrazole acetic acid: Tautomers, conformers, and isomerization

Monomers of (tetrazol-5-yl)-acetic acid (TAA) were obtained by sublimation of the crystalline compound and the resulting vapors were isolated in cryogenic nitrogen matrices at 13 K. The conformational and tautomeric composition of TAA in the matrix was characterized by infrared spectroscopy and vibrational calculations carried out at the B3LYP/6-311++G(d,p) level. TAA may adopt two tautomeric modifications, 1H- and 2H-, depending on the position of the annular hydrogen atom. Two-dimensional potential energy surfaces (PESs) of TAA were theoretically calculated at the MP2/6-311++G(d,p) level, for each tautomer. Four and six symmetry-unique minima were located on these PESs, for 1H- and 2H-TAA, respectively. The energetics of the detected minima was subsequently refined by calculations at the QCISD level. Two 1H- and three 2H-conformers fall within the 0–8 kJ mol{sup −1} energy range and should be appreciably populated at the sublimation temperature (∼330 K). Observation of only one conformer for each tautomer (1ccc and 2pcc) is explained in terms of calculated barriers to conformational rearrangements. All conformers with the cis O=COH moiety are separated by low barriers (less than 10 kJ mol{sup −1}) and collapse to the most stable 1ccc (1H-) and 2pcc (2H-) forms during deposition of the matrix. On the trans O=COH surfaces, the relative energies are very high (between 12 and 27 kJ mol{sup −1}). The trans forms are not thermally populated at the sublimation conditions and were not detected in matrices. One high-energy form in each tautomer, 1cct (1H-) and 2pct (2H-), was found to differ from the most stable form only by rotation of the OH group and separated from other forms by high barriers. This opened a perspective for their stabilization in a matrix. 1cct and 2pct were generated in the matrices selectively by means of narrow-band near-infrared (NIR) irradiations of the samples at 6920 and 6937 cm{sup −1}, where the first OH stretching overtone vibrations of 1ccc and 2pcc occur. The reverse transformations could be induced by irradiations at 7010 and 7030 cm{sup −1}, transforming 1cct and 2pct back to 1ccc and 2pcc, also selectively. Besides the NIR-induced transformations, the photogenerated 1cct and 2pct forms also decay in N{sub 2} matrices back to 1ccc and 2pcc spontaneously, with characteristic decay times of hours (1H) and tens of minutes (2H). The decay mechanism is rationalized in terms of the proton tunneling. In crystals, TAA exists exclusively as 1H-tautomer. By contrast, the tautomeric composition of the matrix-isolated monomers was found to consist of both 1H- and 2H-tautomers, in comparable amounts. A mechanistic discussion of the tautomerization process occurring during sublimation, accounting also for the observed minor decomposition of TAA leading to CO{sub 2} and 5-methyl-tetrazole, is proposed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Fermi-crossing Type-II Dirac fermions and topological surface states in NiTe 2

Transition-metal dichalcogenides (TMDs) offer an ideal platform to experimentally realize Dirac fermions. However, typically these exotic quasiparticles are located far away from the Fermi level, limiting the contribution of Dirac-like carriers to the transport properties. Here we show that NiTe 2 hosts both bulk Type-II Dirac points and topological surface states. The underlying mechanism is shared with other TMDs and based on the generic topological character of the Te p-orbital manifold. However, unique to NiTe 2 , a significant contribution of Ni d orbital states shifts the energy of the Type-II Dirac point close to the Fermi level. In addition, one of the topological surface states intersects the Fermi energy and exhibits a remarkably large spin splitting of 120 meV. Our results establish NiTe 2 as an exciting candidate for next-generation spintronics devices.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Mechanisms Underpinning Degradation of Protective Oxides and Thermal Barrier Coatings in High Hydrogen Content (HHC) - Fueled Turbines

The overarching goal of this research program has been to evaluate the potential impacts of coal-derived syngas and high-hydrogen content fuels on the degradation of turbine hot-section components through attack of protective oxides and thermal barrier coatings. The primary focus of this research program has been to explore mechanisms underpinning the observed degradation processes, and connections to the combustion environments and characteristic non-combustible constituents. Based on the mechanistic understanding of how these emerging fuel streams affect materials degradation, the ultimate goal of the program is to advance the goals of the Advanced Turbine Program by developing materials design protocols leading to turbine hot-section components with improved resistance to service lifetime degradation under advanced fuels exposures. This research program has been focused on studying how: (1) differing combustion environments – relative to traditional natural gas fired systems – affect both the growth rate of thermally grown oxide (TGO) layers and the stability of these oxides and of protective thermal barrier coatings (TBCs); and (2) how low levels of fuel impurities and characteristic non-combustibles interact with surface oxides, for instance through the development of molten deposits that lead to hot corrosion of protective TBC coatings. The overall program has been comprised of six inter-related themes, each comprising a research thrust over the program period, including: (i) evaluating the role of syngas and high hydrogen content (HHC) combustion environments in modifying component surface temperatures, heat transfer to the TBC coatings, and thermal gradients within these coatings; (ii) understanding the instability of TBC coatings in the syngas and high hydrogen environment with regards to decomposition, phase changes and sintering; (iii) characterizing ash deposition, molten phase development and infiltration, and associated corrosive/thermo-chemical attack mechanisms; (iv) developing a mechanics-based analysis of the driving forces for crack growth and delamination, based on molten phase infiltration, misfit upon cooling, and loss of compliance; (v) understanding changes in TGO growth mechanisms associated with these emerging combustion product streams; and (vi) identifying degradation resistant alternative materials (including new compositions or bi-layer concepts) for use in mitigating the observed degradation modes. To address the materials stability concerns, this program integrated research thrusts aimed at: (1) Conducting tests in simulated syngas and HHC environments to evaluate materials evolution and degradation mechanisms; assessing thermally grown oxide development unique to HHC environmental exposures; carrying out high-resolution imaging and microanalysis to elucidate the evolution of surface deposits (molten phase formation and infiltration); exploring thermo-chemical instabilities; assessing thermo-mechanical drivers and thermal gradient effects on degradation; and quantitatively measuring stress evolution due to enhanced sintering and thermo-chemical instabilities induced in the coating. (2) Executing experiments to study the melting and infiltration of simulated ash deposits, and identifying reaction products and evolving phases associated with molten phase corrosion mechanisms; utilizing thermal spray techniques to fabricate test coupons with controlled microstructures to study mechanisms of instability and degradation; facilitating thermal gradient testing; and developing new materials systems for laboratory testing; (3) Correlating information on the resulting combustion environments to properly assess materials exposure conditions and guide the development of lab-scale simulations of material exposures; specification of representative syngas and high-hydrogen fuels with realistic levels of impurities and contaminants, to explore differences in heat transfer, surface degradation, and deposit formation; and facilitating combustion rig testing of materials test coupons.

Mumm, Daniel↗
DOE OSTI2019

M4SF-19LL010301082-Surface Complexation and Ion Exchange Database Development Phase 1: Clay Minerals

This progress report (Level 4 Milestone Number M4SF-19LL010301082) summarizes research conducted at Lawrence Livermore National Laboratory (LLNL) within the Argillite International Collaborations Activity Number Activity SF-19LL010301081. The activity is focused on our long-term commitment to engaging our partners in international nuclear waste repository research. The focus of this milestone is surface complexation model international collaborations. Specifically, we are developing a database framework for SFWST that is aligned with the Helmholtz Zentrum Dresden Rossendorf (HZDR) sorption database development group in support of the database needs of the Spent Fuel and Waste and Science Technology (SFWST) program.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗