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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 OSTI2023

The Study of Lightbridge Metallic Fuel Rods in MOOSE for Meshing Capabilities and Studying Lightbridge Metallic Fuel Rods with MOOSE

Supporting INL’s mission to transform our nation’s energy future, notably through innovative nuclear energy solutions, this project focuses on modeling accidental tolerant fuel. In collaboration with MIT, we modeled with MOOSE-based tools the Lightbridge metallic fuel design. Lightbridge fuel is envisioned to enable higher power output and larger safety margins for both current and advanced nuclear reactors. We present here the advanced meshing capabilities developed and preliminary physics results.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2014

Micro-Spectroscopic Imaging and Characterization of Individually Identified Ice Nucleating Particles from a Case Field Study

The effect of anthropogenic and biogenic organic particles on atmospheric glaciation processes is poorly understood. We use an optical microscopy (OM) setup to identify the location of ice nuclei (IN) active in immersion freezing and deposition ice nucleation for temperatures of 200-273 K within a large population of particles sampled from an ambient environment. Applying multi-modal micro-spectroscopy methods we characterize the physicochemical properties of individual IN in particle populations collected in central California. Chemical composition and mixing state analysis of particle populations are performed to identify characteristic particle-type classes. All particle-types contained organic material. Particles in these samples take up water at subsaturated conditions, induce immersion freezing at subsaturated and saturated conditions above 226 K, and act as deposition IN below 226 K. The identified IN belong to the most common particle-type classes observed in the field samples: organic coated sea salt, Na-rich, and secondary and refractory carbonaceous particles. Based on these observations, we suggest that the IN are not always particles with unique chemical composition and exceptional ice nucleation propensity; rather, they are common particles in the ambient particle population. Thus, particle composition and morphology alone are insufficient to assess their potential to act as IN. The results suggest that particle-type abundance is also a crucial factor in determining the ice nucleation efficiency of specific IN types. These findings emphasize that ubiquitous organic particles can induce ice nucleation under atmospherically relevant conditions and that they may play an important role in atmospheric glaciation processes.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2017

A case study of microphysical structures and hydrometeor phase in convection using radar Doppler spectra at Darwin, Australia

To understand the microphysical processes that impact diabatic heating and cloud lifetimes in convection, we need to characterize the spatial distribution of supercooled liquid water. To address this observational challenge, vertically pointing active sensors at the Darwin Atmospheric Radiation Measurement (ARM) site are used to classify cloud phase within a deep convective cloud in a shallow to deep convection transitional case. The cloud cannot be fully observed by a lidar due to signal attenuation. Thus we develop an objective method for identifying hydrometeor classes, including mixed-phase conditions, using k-means clustering on parameters that describe the shape of the Doppler spectra from vertically pointing Ka band cloud radar. This approach shows that multiple, overlapping mixed-phase layers exist within the cloud, rather than a single region of supercooled liquid, indicating complexity to how ice growth and diabatic heating occurs in the vertical structure of the cloud.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Drivers of Change in Managed Water Resources: Modeling the Impacts of Climate and Socioeconomic Changes Using the US Midwest as a Case Study

A global integrated assessment model including a water-demand model driven by socio-economics, is coupled in a one-way fashion with a land surface hydrology – routing – water resources management model. The integrated modeling framework is applied to the U.S. Upper Midwest (Missouri, Upper Mississippi, and Ohio) to advance understanding of the regional impacts of climate and socio-economic changes on integrated water resources. Implications for future flow regulation, water supply, and supply deficit are investigated using climate change projections with the B1 and A2 emission scenarios, which affect both natural flow and water demand. Changes in water demand are driven by socio-economic factors, energy and food demands, global markets and prices. The framework identifies the multiple spatial scales of interactions between the drivers of changes (natural flow and water demand) and the managed water resources (regulated flow, supply and supply deficit). The contribution of the different drivers of change are quantified regionally, and also evaluated locally, using covariances. The integrated framework shows that water supply deficit is more predictable over the Missouri than the other regions in the Midwest. The predictability of the supply deficit mostly comes from long term changes in water demand although changes in runoff has a greater contribution, comparable to the contribution of changes in demand, over shorter time periods. The integrated framework also shows that spatially, water demand drives local supply deficit. Using elasticity, the sensitivity of supply deficit to drivers of change is established. The supply deficit is found to be more sensitive to changes in runoff than to changes in demand regionally. It contrasts with the covariance analysis that shows that water demand is the dominant driver of supply deficit over the analysed periods. The elasticity indicates the level of mitigation needed to control the demand in order to reduce the vulnerability of the integrated system in future periods. The elasticity analyses also emphasize the need to address uncertainty with respect to changes in natural flow in integrated assessment.

climate change, water resources management, socio-↗
DOE OSTI2013

Nature of the Interfaces Between Stoichiometric and Under-Stoichiometric MoO 3 and 4,4'- N , N '-dicarbazole-biphenyl: A Combined Theoretical and Experimental Study

A combination of density functional theory and experimental measurements via ultraviolet and X-ray photoelectron spectroscopies is used to explore the nature of the interface between the stoichiometric molybdenum trioxide (MoO3) or its under-stoichiometric counterpart with oxygen vacancies, and an organic hole-transport layer represented by 4,4'-N,N'-dicarbazole-biphenyl (CBP). Upon adsorption of CBP, special attention is paid to i) the appearance of gap states and the reduction of the molybdenum oxide surface, and ii) the evolution of the work function. Very good agreement is found between theory and experiment. The near alignment of the CBP highest occupied molecular orbital with the Fermi level and the conduction band edge of molybdenum oxide points to facile hole collection or injection.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Studies on Thermoelectric Properties of n-type Polycrystalline SnSe 1- x S x by Iodine Doping

Iodine-doped n-type SnSe polycrystalline by melting and hot pressing is prepared. The prepared material is anisotropic with a peak ZT of ≈0.8 at about 773 K measured along the hot pressing direction. This is the first report on thermoelectric properties of n-type Sn chalcogenide alloys. With increasing content of iodine, the carrier concentration changed from 2.3 × 1017 cm-3 (p-type) to 5.0 × 1015 cm-3 (n-type) then to 2.0 × 1017 cm-3 (n-type). The decent ZT is mainly attributed to the intrinsically low thermal conductivity due to the high anharmonicity of the chemical bonds like those in p-type SnSe. By alloying with 10 at% SnS, even lower thermal conductivity and an enhanced Seebeck coefficient were achieved, leading to an increased ZT of ≈1.0 at about 773 K measured also along the hot pressing direction.

36 MATERIALS SCIENCE↗
DOE OSTI2016

In Operando XRD and TXM Study on the Metastable Structure Change of NaNi 1/3 Fe 1/3 Mn 1/3 O 2 under Electrochemical Sodium-Ion Intercalation

In operando XRD and TXM-XANES approaches demonstrate that structure evolution in NaNi 1/3 Fe 1/3 Mn 1/3 O 2 during cycling follows a continuous change, and the formation of a nonequilibrium solid solution phase in the existence of two phases. Here, an O3' and P3' monoclinic phase occur, and redox couples of Ni 3+ /Ni 4+ and Fe 3+ /Fe 4+ are mainly responsible in the charge voltage range from 4.0 to 4.3 V.

36 MATERIALS SCIENCE↗
DOE OSTI2019

A quantitative study of the structure-activity relationship in hierarchical zeolites using liquid-phase reactions

Micro/meso/macroporous (hierarchical) zeolites show remarkable catalytic performance for reactions involving bulky reactants. However, quantitative assessment of the microstructural characteristics contributing to the observed performance remains elusive. Here, structure–activity relationships are established for a set of micro/mesoporous self-pillared pentasil (SPP) zeolites using two parallel liquid-phase reactions (benzyl alcohol alkylation and self-etherification) based on analysis of mass transport and reaction kinetics. A reaction–diffusion mathematical model is developed that quantitatively assigns the catalytic contributions of the external surface and micropores of SPP zeolites for these reactions. In addition, the effect of the zeolite external surface structure on the corresponding catalytic activity is quantitatively assessed by comparing SPP zeolites (with MFI structure) with MCM-22 (with MWW structure). This work demonstrates that reaction–diffusion modeling allows quantitative description of the catalytic performance of hierarchical zeolites and provides a model reaction to assess nm-sized characteristic diffusion lengths in MFI.

bio-inspired↗
DOE OSTI2019

Photoelectron spectroscopy and theoretical studies of PCSe-, AsCS-, AsCSe-, and NCSe-: Insights into the electronic structures of the whole family of ECX- anions (E = N, P, and As; X = O, S, and Se)

The newly synthesized, phosphorus- and arsenic-containing analogues of the thio- and seleno-cyanate anions, PCSe-, AsCS-, and AsCSe-, as well as the known ion NCSe-, were investigated in the gas phase by negative ion photoelectron spectroscopy (NIPES), velocity-map imaging (VMI) spectroscopy, and quantum chemical computations. The electron affinities (EA), spin-orbit (SO) splittings, and “symmetric” / “antisymmetric” stretching frequencies (?1 and ?2) of the neutral radicals ECX• (E = N, P and As, X = S and Se), generated by electron detachment from the corresponding anions, were obtained from the spectra. The calculated EAs, SO splittings, and vibrational frequencies are in excellent agreement with the measured values. These newly obtained values, when combined with those previously determined for the lighter analogues, show interesting trends on descending the pnictogen and chalcogen series. These trends are rationalized on the basis of electronegativity arguments, the electron distribution in the HOMO, and NBO/NRT analyses.

Yuan, Qinqin↗