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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Electronic transport in VO 2 —Experimentally calibrated Boltzmann transport modeling

Materials that undergo metal-insulator transitions (MITs) are under intense study because the transition is scientifically fascinating and technologically promising for various applications. Among these materials, VO 2 has served as a prototype due to its favorable transition temperature. While the physical underpinnings of the transition have been heavily investigated experimentally and computationally, quantitative modeling of electronic transport in the two phases has yet to be undertaken. In this work, we establish a density-functional-theory (DFT)-based approach to model electronic transport properties in VO 2 in the semiconducting and metallic regimes, focusing on band transport using the Boltzmann transport equations. To do so, we synthesized high quality VO 2 films and measured the transport quantities across the transition, in order to calibrate the free parameters in the model. We find that the experimental calibration of the Hubbard correction term can efficiently and adequately model the metallic and semiconducting phases, allowing for further computational design of MIT materials for desirable transport properties.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Analysis of the origins of black carbon and carbon monoxide transported to Beijing, Tianjin, and Hebei in China

A novel back-trajectory approach was adopted to determine the origins of black carbon (BC) and carbon monoxide (CO) transported to Beijing, Tianjin and Hebei. Results showed that the transport efficiency was controlled mainly by mid-latitude westerlies in winter, the South Asian monsoon in summer and prevailing westerly and northwesterly winds in spring and autumn. Hebei was identified as the most important source region of both BC (respectively accounting for 55% and 49%) and CO (39% and 38%) transported to Beijing and Tianjin. Inner Mongolia contributed more to the effective emission intensity (EEI) in winter than in summer for both BC and CO transported to Beijing and Tianjin. Shandong was responsible for higher EEI in summer than in winter. The six provinces making the greatest contributions to BC transported to Hebei were Shandong (19%), Shanxi (19%), Inner Mongolia (17%), Beijing (11%), Henan (11%), and Tianjin (10%), whereas thosemaking the greatest contributions to CO transported to Hebei were Shandong (20%), Inner Mongolia (10%), Tianjin (9%), Henan (9%), Shanxi (9%), and Beijing (8%). In summary, Hebei, Inner Mongolia, Shandong, Tianjin and Shanxi were determined as the dominant source regions of not only BC but also CO transported to Beijing. Hebei, Shandong, Beijing, Inner Mongolia, Henan, Liaoning and Shanxi were relatively important source regions for Tianjin. Shandong, Shanxi, Inner Mongolia, Beijing, Henan, Tianjin, Liaoning, Jiangsu and Anhui were the main source regions for Hebei. Residential and industrial sectors were the dominant sectors for BC and CO transported to the receptors, respectively. These results are consistent with the results of previous studies. Finally, comparing the observed.BC/.CO ratiowith the enhancement ratio of the EEI of BCwith that of CO (Delta EEIBC/Delta EEICO) atMiyun site, we further confirmed that the EEI can be used to represent the amounts of BC and CO reaching receptors. (c) 2018 Published by Elsevier B.V.

black carbon↗
DOE OSTI2016

River stage influences on uranium transport in a hydrologically dynamic groundwater-surface water transition zone

In this study, a well-field within a uranium (U) plume in the groundwater-surface water transition zone was monitored for a 3 year period for water table elevation and dissolved solutes. The plume discharges to the Columbia River, which displays a dramatic spring stage surge resulting from snowmelt. Groundwater exhibits a low hydrologic gradient and chemical differences with river water. River water intrudes the site in spring. Specific aims were to assess the impacts of river intrusion on dissolved uranium (U aq ), specific conductance (SpC), and other solutes, and to discriminate between transport, geochemical, and source term heterogeneity effects. Time series trends for U aq and SpC were complex and displayed large temporal and well-to-well variability as a result of water table elevation fluctuations, river water intrusion, and changes in groundwater flow directions. The wells were clustered into subsets exhibiting common behaviors resulting from the intrusion dynamics of river water and the location of source terms. Hot-spots in U aq varied in location with increasing water table elevation through the combined effects of advection and source term location. Heuristic reactive transport modeling with PFLOTRAN demonstrated that mobilized U aq was transported between wells and source terms in complex trajectories, and was diluted as river water entered and exited the groundwater system. While U aq time-series concentration trends varied significantly from year-to-year as a result of climate-caused differences in the spring hydrograph, common and partly predictable response patterns were observed that were driven by water table elevation, and the extent and duration of river water intrusion.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Influence of multi-species solute transport on modeling of hydrated Portland cement leaching in strong nitrate solutions

The differences between the predictions of Fickian diffusion and Nernst-Planck electro-diffusion based reactive transport models are investigated in the context of an important practical problem – leaching of Portland cement in strong nitrate porewater solutions under saturated conditions. Numerical results are presented for three distinct porewater solutions: deionized water, ammonium nitrate solution, and diluted porewater from a cementitious low-activity nuclear waste form. Solute concentrations predicted by the two transport models show significant differences: as much as a factor of two for ammonium nitrate leaching and as much as a factor of four for waste form leaching; whereas, negligible differences are observed for deionized water leaching. The major conclusion is that Fickian diffusion may be accurate enough for deionized water leaching, but electro-diffusion should be considered in the reactive solute transport modeling of ammonium nitrate decalcification and in the degradation modeling of cementitious materials exposed to nuclear waste form solutions.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2019

First Road / River Barge Security Transport of SNF under the New German Transport Security Guidelines - 19102

A transfer of 342 spent fuel assemblies from NPP Obrigheim to NPP Neckarwestheim, both located alongside the river Neckar in the south of Germany, is required to promote the decommissioning process of NPP Obrigheim, which started in 2008 after the NPP had been shut down three years before. The spent fuel storage facility in Neckarwestheim offers sufficient storage space to accept the 342 SNF assemblies, stored in fifteen dry casks type CASTOR{sup R} 440/84 mvK. After several transport feasibility studies had been conducted, Daher Nuclear Technologies GmbH was awarded the commission to plan, prepare and conduct the SNF transport. Since the combined road / river barge transport promised to be the most suitable mode of transportation Daher Nuclear Technologies started to prepare its security concept, a prerequisite to apply for and attain the transport license mandatory for transporting spent nuclear fuel in Germany. In March 2014 the company applied for the transport license, which, after more than three years and numerous amendments to the security concept, was finally granted to Daher Nuclear Technologies on May 16, 2017 by the German Federal Office for the Safety of Nuclear Waste Management (successor organization of the BfS). Simultaneously to the license application phase the transport equipment - amongst others the heavy-duty trucks and trailers, the pusher tugs, the river barge and transport frames - had to be provided and modified to meet the intensified requirements of the New German Transport Security Guidelines Road / Rail as well as several other legal regulations referring to the transport of dangerous goods by road and inland waterways (e.g. ADR - European Agreement concerning the International Carriage of Dangerous Goods by Road and ADN - European Agreement concerning the International Carriage of Dangerous Goods by Inland Waterways). The planning process involved various meetings with representatives of different authorities and administrative bodies incl. accredited experts as well as subcontractors. Tremendous training efforts had to be undertaken to train more than 100 transport participants regarding security measures, health, safety and environmental measures, as well as the proper handling of radioactive material. This also included the training of the security staff, that had to be qualified in compliance with the new Transport Security Guidelines Road and Rail. Finally, in June 2017, when all preparations where complete, all requirements met, and all permits obtained, the first ever security SNF transport on a German river was performed. Three laden CASTOR{sup R} 440/84 mvK transport and storage casks were transported in one batch via heavy-duty truck-trailer from the NPP Obrigheim to the NPP's own harbor, to be rolled on to the river barge, that would carry the three casks upstream the river Neckar to the approx. fifty kilometer distant NPP Neckarwestheim. The journey on the river took about eleven hours, in which several bridges and locks had to be passed. The entire transport was escorted by qualified security staff and auxiliary police forces on waterways and alongside on roads. It attracted nationwide public attention, due to its pioneer status and the fact, that there hadn't been any SNF or HLW shipments in Germany since 2011. After the convoy safely arrived at NPP Neckarwestheim's pier the three laden CASTOR{sup R} 440/84 mvK casks were rolled off the river barge via heavy-duty truck-trailers to be stored in the on-site interim storage facility. This first transport was a success and was followed by four additionally successful security transports in September, October, November and December 2017. The public attention receded significantly during the transport campaign, which ended on December 19, 2017 with the transfer of the last three of fifteen casks to the on-site interim storage facility in Neckarwestheim. With the last cask safely transferred to the interim storage facility Daher Nuclear Technologies successfully completed the transport campaign on schedule, meeting one of EnBW's fundamental objectives to finish the transfer of the 342 SNF assemblies by the end of 2017. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2017

Aggregation control in natural brush-printed conjugated polymer films and implications for enhancing charge transport

Shear-printing of electroactive polymers using natural brushes is a promising film deposition technique for printed electronics capable of microstructure control and electrical properties enhancement over large areas. Nevertheless, the interplay between film printing parameters, microstructure development, and charge transport is not well-understood. We report that natural brush-printing greatly enhances charge transport by as much as 5.7× through control of polymer nanofibril aggregate growth and backbone alignment, attributable to the oriented squamae of the natural hair. However, while brush shear-induced aggregation enhances charge transport, we show that backbone alignment alone does not guarantee charge transport anisotropy. These results provide additional understanding of shear-induced enhanced charge transport and set processing guidelines for high-performance printed organic circuitry.

natural brush-printing↗
DOE OSTI2015

Physical aging and charge transport in poly(3‐hexylthiophene)

The bulk charge transport in a series of regioregular poly(3‐hexylthiophene) materials with different molecular weights (MW) has been studied by the time‐of‐flight technique. Three distinct temperature regions with transitions at ∼60 and ∼140 °C in lower MW material (9.6 kDa), and four regions with an additional transition at ∼180 °C in higher MW material (32.3 kDa) are identified in the temperature dependence of charge carrier mobility and the origin of these transitions is discussed. A pronounced effect of physical aging which reveals as a reversible increase of charge mobility is found. Densification of amorphous phase in‐between the nanocrystals, which reduces the potential energy barriers and provides larger charge transfer integrals, is proposed as an origin of the effect.

Duzhko, Volodimyr V.↗
DOE OSTI2017

Assessment of transport performance index for urban transport development strategies — Incorporating residents' preferences

The performance of urban transport depends on a variety of factors related to metropolitan structure; in particular, the patterns of commuting, roads and public transport (PT) systems. To evaluate urban transport planning efforts, there is a need for a metric expressing the aggregate performance of the city's transport systems which should relate to residents' preferences. The existing metrics have typically focused on a measure to express the proximity of job locations to residences. A Transport Performance Index (TPI) is proposed in which the total cost of transportation system (operational and environmental costs) is divided by willingness to pay (WTP) for transport plus the willingness to accept (WTA) the environmental effects on residents. Transport operational as well as the environmental costs are derived from a simulation of all transport systems, to particular designs of spatial development. Willingness to pay for transport and willingness to accept the environmental effects are derived from surveys among residents. Simulations were modelled of Surabaya's spatial structure and public transport expansion. The results indicate that the current TPI is high, which will double by 2030. With a hypothetical polycentric city structure and adjusted job housing balance, a lower index occurs because of the improvements in urban transport performance. A low index means that the residents obtain much benefit from the alternative proposed. This illustrates the importance of residents' preferences in urban spatial planning in order to achieve efficient urban transport. Applying the index suggests that city authorities should provide fair and equitable public transport systems for suburban residents in the effort to control the phenomenon of urban sprawl. This index is certainly a good tool and prospective benchmark for measuring sustainability in relation to urban development.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Exciton size and quantum transport in nanoplatelets

Two-dimensional nanoplatelets (NPLs) are an exciting class of materials with promising optical and energy transport properties. The possibility of efficient energy transport between nanoplatelets raises questions regarding the nature of energy transfer in these thin, laterally extended systems. A challenge in understanding exciton transport is the uncertainty regarding the size of the exciton. Depending on the material and defects in the nanoplatelet, an exciton could plausibly extend over an entire plate or localize to a small region. The variation in possible exciton sizes raises the question how exciton size impacts the efficiency of transport between nanoplatelet structures. Here, we explore this issue using a quantum master equation approach. This method goes beyond the assumptions of Förster theory to allow for quantum mechanical effects that could increase energy transfer efficiency. The model is extremely flexible in describing different systems, allowing us to test the effect of varying the spatial extent of the exciton. We first discuss qualitative aspects of the relationship between exciton size and transport and then conduct simulations of exciton transport between NPLs for a range of exciton sizes and environmental conditions. Our results reveal that exciton size has a strong effect on energy transfer efficiency and suggest that manipulation of exciton size may be useful in designing NPLs for energy transport.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Tritium Transport Phenomena in Molten-Salt Reactors: Molten Salt Tritium Transport Experiment Design

Tritium is produced from neutron interactions with both lithium and beryllium. Large quantities of tritium are generated in Molten Salt Reactors (MSRs) which use LiF/BeF2 (FLiBe) as the fuel salt. Tritium is unique among the radionuclide hazards as it readily permeates through metal structural materials at high temperatures. All metal surfaces are potential release paths for tritium. For adequate safety analysis and eventual licensing of new reactors, predictive models for tritium transport and release from MSRs must be developed. These models must account for the multiple transport phenomena involved with tritium: fuel salt phase mass transport, dissociation/recombination reactions on metal surfaces, interstitial diffusion through the metal structure, and salt or gas phase mass transport in the downstream fluid. These models also must also be validated with representative experiments. Our previous report outlined tritium transport phenomena involved in MSRs, made suggestions on gaps in the transport dataset, and proposed an experimental test stand to test combined transport effects – tritium transport through pipe walls in a convective salt flow. In this report, we summarize an updated analysis framework for tritium transport in MSRs, report our results on hydrogen and deuterium permeation through Hastelloy N, and describe the final design of the Molten Salt Tritium Transport Experiment (MSTTE, pronounced “misty”). The MSRE provides the only wholistic experimental data set for tritium transport in MSRs and understanding the transport phenomena involved in the MSRE is crucial for future model development. One set of parameters in our analysis framework was unknown for the MSRE—surface reaction rates for tritium on Hastelloy N. This warranted our hydrogen and deuterium permeation campaign to assess the permeability, diffusivity, and solubility of hydrogen isotopes in clean Hastelloy N. Surface reaction rate constants were probed by low pressure measurements, however, no surface effects were observed in the limits of our permeation apparatus. Permeation experiments on oxidized Hastelloy N were not performed for this report but are planned in future work. The experimental test stand, MSTTE, measures combined transport properties of the salt-metal system. MSTTE is a forced convection FLiBe loop with custom designed test section to measure tritium transport through candidate structural materials. We use MSRE relevant dimensionless numbers to design and scale the test section. Hastelloy N is a candidate loop and test section material due to the relevance for the MSRE and related designs, however, other metals are being considered (e.g. 316H SS) which may better align with current vendor concepts.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗