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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Pahute Mesa-Oasis Valley Hydrostratigraphic Framework Model for Corrective Action Units 101 and 102: Central and Western Pahute Mesa, Nye County, Nevada (Rev. 0)

A new, revised three-dimensional (3-D) hydrostratigraphic framework model (HFM) for the Central and Western Pahute Mesa Corrective Action Units 101 and 102 was completed in 2019. The initial (Phase I) model was completed in 2002 and was documented in A Hydrostratigraphic Model and Alternatives for the Groundwater Flow and Contaminant Transport Model of Corrective Action Units 101 and 102: Central and Western Pahute Mesa, Nye County, Nevada (BN, 2002). Subsequent flow and transport modeling revealed the need to collect additional data to reduce uncertainties. The Phase II data collection and characterization effort included extensive well drilling and testing activities, and rebuilding of the Phase I 3-D HFM, resulting in the Phase II HFM (NSTec, 2014). Further drilling (Well ER-20-12), data collection, and interpretive work (e.g., Thirsty Canyon Lineament [Wurtz and Day, 2018]) were incorporated into the Pahute Mesa-Oasis Valley (PM-OV) HFM. The PM-OV HFM incorporates the area of interest from the Phase II HFM and adds additional areas, primarily to the north and west with minor additions to the south and east. The new, expanded area matches the PM-OV groundwater basin as defined in Fenelon et al. (2016) and includes Pahute Mesa, a former nuclear testing area at the Nevada National Security Site; and Oasis Valley, a groundwater discharge area downgradient from contaminant source areas on Pahute Mesa. The data and information necessary to build the PM-OV HFM are provided in Navarro (2019). The PM-OV HFM will be used by hydrologic modelers who are tasked with developing a model to determine how contaminants are transported by groundwater flow in an area of complex geology. The model area is large (more than 6,250 square kilometers) and geologically complex, including Paleozoic- to Mesozoic-age structures (e.g., thrust faults, Thirsty Canyon Lineament), at least seven Tertiary-age calderas, several intrusive bodies, and many relatively recent basin-and-range normal faults. Investigators from the U.S. Geological Survey; National Security Technologies, LLC; National Laboratories; and U.S. Department of Energy contractors have organized the more than 300 volcanic units and other rocks in the model area into 77 hydrostratigraphic units (HSUs). The volcanic rocks are subdivided into 42 aquifers, 11 confining units, and 9 composite units (containing both aquifer and confining unit rocks). The underlying pre-Tertiary rocks were divided into 5 HSUs, comprising 2 aquifers and 3 confining units. The model also includes 1 alluvial aquifer unit, 8 intrusive confining units, and 1 granite confining unit. The model depicts the thickness, extent, and geometric relationships of these HSUs (“layers” in the model) along with all the major structural features that control them, including calderas and faults. The most substantive differences between the Phase II HFM and the PM-OVHFM include (1) addition of the new data and resulting revised interpretations from the additional area encompassed by the PM-OV groundwater basin; (2) incorporation of 16 new faults; (3) 12 boreholes from the northern extension; (4) 2 additional caldera-collapse collars; and (5) correlation of the simulated faulting and hydrostratigraphy in the eastern part of the model domain with the delineations represented in the neighboring Rainier Mesa-Shoshone Mountain HFM-Prime and Yucca Flat-Climax Mine HFM. All PM-OV HFM delineations were based on published and unpublished data from geophysical investigations, surface geologic maps, and drill-hole records. Phase II approached model uncertainty using the model-building software to test model configurations and hydrologic consequences using a range of values for parameters such as fault offset amounts and HSU elevations. The PM-OV HFM expands on this approach to encompass the entire PM-OV groundwater basin.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Insights into Acetic Acid Binding and Ketene Formation on Anatase TiO 2 (101)

Understanding the adsorption and reactivity of carboxylic acids on oxide surfaces is of great interest in catalysis for biomass upgrading via ketonization, a carbon–carbon coupling reaction. Herein, we investigate the adsorption and reaction of acetic acid on anatase TiO 2 (101) using scanning tunneling microscopy, infrared spectroscopy, temperature programmed reaction, and density functional theory calculations. We demonstrate the adsorption of acetic acid can form two intermediates: (1) dissociated, bidentate acetate with an associated bridging hydroxyl, and (2) molecular, monodentate acetic acid. The coexistence of ordered phases with increasing monolayer (ML) saturation coverages consisting of (1) pure acetate (0.5 ML), (2) mixed acetate/acetic acid (0.67 ML), (3) mixed acetate/acetic acid (1.0 ML) and (4) pure acetic acid demonstrates similar energetics for both acetate and acetic acid species. Under ultra-high vacuum conditions, the presence of both monodentate acetic acid and bidentate acetate was observed below room temperature, while solely bidentate acetate was observed up to 575 K. The deprotonation of acetic acid produces water at 280 K, while the thermal decomposition of bidentate acetate produces ketene and acetic acid at 645 K. In conclusion, this model study provides detailed insight into the stability and reactivity of carboxylic acid surface-bound intermediates, which could participate during ketonization reactions for biomass upgrading.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

The Role of Surface Hydroxyls in the Mobility of Carboxylates on Surfaces: Dynamics of Acetate on Anatase TiO 2 (101)

The dynamics of reactive intermediates are important in catalysis for understanding transient species, which can drive reactivity and the transport of species to reaction centers. In particular, the interplay between surface-bound carboxylic acids and carboxylates is important for numerous chemical transformations, including CO 2 hydrogenation and ketonization. Here, we investigate the dynamics of acetic acid on anatase TiO 2 (101) using scanning tunneling microscopy experiments and density functional theory calculations. We demonstrate the concomitant diffusion of bidentate acetate and a bridging hydroxyl and provide evidence for the transient formation of molecular monodentate acetic acid. The diffusion rate is strongly dependent on the position of hydroxyl and adjacent acetate(s). A facile three-step diffusion process is proposed consisting of acetate and hydroxyl recombination, acetic acid rotation, and acetic acid dissociation. Here this study clearly demonstrates that the dynamics of bidentate acetate could be important in forming monodentate species, which are proposed to drive selective ketonization.

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

Creating self-assembled arrays of mono-oxo (MoO 3 ) 1 species on TiO 2 (101) via deposition and decomposition of (MoO 3 ) n oligomers

Significance The design and synthesis of hierarchically ordered oxides remains a critical challenge in material science and catalysis. Here, we demonstrate that well-ordered homotopic arrays of mono-oxo (MoO 3 ) 1 can be easily prepared on anatase TiO 2 (101) via the deposition of (MoO 3 ) n oligomers. As revealed by our combined experiential and theoretical studies, the oligomers spontaneously decompose and self-assemble into chemically identical and thermally stable monomers. The oligomer decomposition is permitted at room temperature due to the dynamic coupling of decomposition steps to the lattice phonons of TiO 2 . We identify transient mobility of the oligomers as key to the self-assembly of the complete overlayer. The ease of preparation and thermal stability of this atomically precise system makes it highly suitable for a broad range of applications.

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

X-ray diffraction and scanning electron microscope characterizations of the salt waste processing facility tank 101 and tank 104 solid samples

The “as-received” Salt Waste Processing Facility (SWPF) Tank 101 and two Tank 104 samples (pre-wash and washed solids) have been characterized using x-ray diffraction (XRD) and scanning electron microscope/energy dispersive x-ray (SEM/EDX) techniques to address the concerns for the existence of solids, which may interfere with the operational performance of the SWPF crossflow filtration process.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Groundwater Flow and Contaminant Transport Model of Corrective Action Units 101 and 102: Central and Western Pahute Mesa, Nye County, Nevada (Rev. 1)

This document presents the groundwater flow and transport models along with simulation forecasts needed for the purpose of developing the ensemble of contaminant boundaries (CBs) for the Central and Western Pahute Mesa (PM) corrective action units (CAUs) 101 and 102. The PM CAUs are areas of the Nevada National Security Site (NNSS) that were historically used for underground nuclear testing.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Underground Test Area (UGTA) Sampling Plan for Corrective Action Units 101 and 102: Central and Western Pahute Mesa, Nevada National Security Site, Nevada, Revision 2

The purpose of this groundwater sampling plan (referred to herein as “the Plan”) is to describe the approach for collecting and analyzing groundwater samples to meet the objectives of the U.S. Department of Energy (DOE), Environmental Management (EM) Nevada Program’s Underground Test Area (UGTA) Activity. The Plan is focused on the Central and Western Pahute Mesa corrective action units (CAUs 101 and 102), which are currently in the Corrective Action Decision Document (CADD)/Corrective Action Plan (CAP) stage of the Federal Facility Agreement and Consent Order (FFACO) UGTA Strategy. The remaining UGTA CAUs are in the final stage of the UGTA strategy (Closure Report [CR] stage), and monitoring requirements for these CAUs are described in the Federal Facility Agreement and Consent Order Nevada National Security Site Use Restriction Management Plan (DOE/EMNV, 2024a). The Plan supersedes the Nevada National Security Site Integrated Groundwater Sampling Plan and its ensuing Record of Technical Change (ROTC) (DOE/EMNV, 2019b).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Energy 101 Marine Energy [Slides]

The Energy 101: Marine presentation, developed for the Energy Technology Innovation Partnership Project (ETIPP), provides an overview of marine energy. It covers technology fundamental concepts, opportunities, and case studies.

16 TIDAL AND WAVE POWER↗
DOE OSTI2024

Federal Energy Management 101: Track 7, Session 1

Federal Energy Management 101: What are common building systems that use energy? This session will cover the basics of HVAC, Lighting, and Building Envelope and discuss how much energy each system tends to use within facilities - and how that changes across building types. Additionally, this session will cover identifying energy conservation measures (ECMs) and the process in which they are identified, funded, implemented, and savings are verified.

101↗
DOE OSTI2020

Aqueous Phase Aldol Condensation of Formaldehyde and Acetone on Anatase TiO2(101) Surface: A Theoretical Investigation

A mechanistic understanding of catalytic reactions at solid-liquid interface is limited both experimentally and theoretically but attracts much interest. Using density functional theory calculations (DFT) and ab initio molecular dynamics (AIMD) simulations, we investigated the effect of liquid water on a-H abstraction, C-C coupling, and dehydration steps of aldol condensation of formaldehyde and acetone on an anatase TiO2(101) surface. The existence of the aqueous phase lowered the Gibbs energy of activation of dehydration step pronouncedly from 187 to 74 kJ/mol through proton transfer mechanism, making the hydrogenation pathway more favorable in the aqueous phase. In contrast, a mixed route prevails in the vapor phase. This work provides insights into the effect of the bulk water through a proton transfer mechanism on the dehydrogenation, C-C coupling, and dehydration

anatase TiO2, formaldehyde and acetone, aldol cond↗
DOE OSTI2021

Flexible‐rate optoelectronic wireless transmission system at 101 GHz using multiband CAP‐PAM modulation and envelope detection

Abstract In this paper, we have experimentally demonstrated the first flexible‐rate optoelectronic terahertz wireless transmission system at 101 GHz based on multiband CAP‐PAM modulation and cost‐efficient envelope detection. Instead of traditional M‐QAM mapping, PAM‐N mapping is used in CAP modulation with low‐computational complexity. The system performances and optimal capacity in both single‐band case and multiband case are intensively investigated. The results show that the highest data rate for single‐band system is 13.35 Gbit/s with CAP‐PAM‐5 modulation, while the optimum aggregate transmission line rate of 8.49 Gbit/s can be obtained with 4‐sub‐bands CAP‐PAM‐{5,3,2,2} modulation under 7% FEC limit of 3.8 × 10 −3 for four‐user access.

Zhang, Jiao↗
DOE OSTI2022

Breaking $\mathrm{OER}$ and $\mathrm{CER}$ scaling relations via strain and its relaxation in $\mathrm{RuO}$ 2 (101)

Green hydrogen production from abundant water sources is an important component of renewable energy storage. Water oxidation catalysts are typically considered bound by adsorbate scaling relations, limiting their activity for the oxygen evolution reaction (OER) as well as selectivity between OER and the chlorine evolution reaction (CER) that compete in saline water streams. RuO 2 is highly active for both reactions, and recent measurements have shown the OER activity is greater on undercoordinated, high index facets compared to the lowest-energy (110) facet often studied. The growth of such orientations as epitaxial films, however, can result in appreciable strain and potential surface faceting via its relaxation. Here, we find the activity and selectivity towards OER and CER vary with thickness in epitaxial (101) RuO 2 thin films: OER activity decreases 4x as film thickness increases from 8 nm to 48 nm, while CER activity is comparable. Thus, strain and its relaxation can be used to break scaling relationships between OER and CER, highlighting the important role that defects play in selective oxidation processes on RuO 2 in chloride-containing media.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Structure and Dynamics of Aqueous Electrolytes at Quartz (001) and (101) Surfaces

Here, understanding and describing reactivity at mineral-water interfaces such as ion adsorption, the kinetics of dissolution, or surface charge development depends on our ability to improve the accuracy of electrical double layer (EDL) models. While molecular dynamics (MD) simulations are routinely used to investigate the structure and energetics of adsorbed ions comprising the EDL, less attention is paid to their self-diffusion dynamics, which can uniquely inform on coupling to interfacial reactions. Here we use MD to investigate both the organization and diffusion dynamics of water and electrolyte ions (NaCl, KCl, CaCl 2 ) at hydroxylated quartz (001) and (101) surfaces, a comparison which allowed us to assess surface structural effects of corrugation and silanol density. We found that inner- versus outer-sphere complex formation depends on cation size and charge but not necessarily hydration energies. Participation of surface silanols in the hydration spheres of Na + and K + generally indicated their preference for inner-sphere complexation, but this depends strongly on the orientation of the surface considered through its influence over the organization and dynamics of adsorbed water layers. In particular, surface orientation substantially affects the diffusive behavior of the near-surface water. Na + was found to decrease the mobility of water in the first layer, consistent with an increasing frequency of hydrolysis implied by faster quartz dissolution rates observed in experiments via the well known salt effect. Our results are also in good agreement with the observed dissolution rate of quartz vs. surface adsorption strength measure by Dove and Nix. This study sets the stage for a forthcoming paper examining how the dynamics at quartz/electrolyte interfaces are influenced by externally applied electric fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Variation in Cation Adsorption Mechanism Controlled by Chemical and Structural Heterogeneities at the Quartz (101)–Water Interface

Mineral–water interfacial reactions are central to chemical processes that control the fate of nutrients and contaminants in natural environments. Mineral surfaces commonly have complex structures and compositions whose impact on interfacial reactivity is poorly understood. Here, in this work, we investigated the effects of surface heterogeneities on Rb + sorption at the quartz (101)–10 mM RbCl solution interface at pH 9.8 using in situ high-resolution X-ray reflectivity. Two surface locales (i.e., Spots A and B) having distinct interfacial structures were chosen: Spot A was characterized by its low defect density (≤20% topmost Si vacancies) and Rb + adsorption occurred predominantly as an inner-sphere complex. In comparison, Spot B had a higher defect density (~50% vacancies) and was covered with poorly crystalline SiO 2 . A substantially larger Rb + uptake (i.e., 7-times higher coverage) was observed on this defective surface where Rb + incorporated in the vacancy sites (confirmed by density functional tight binding-based molecular dynamics simulations) or adsorbed directly on the disordered film. These results provide a direct quantification of how surface heterogeneity influences the geochemical behavior of mineral–water interfaces, in particular highlighting the important role of chemical and structural defects on the sorbate speciation and coverage at silicate mineral surfaces.

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

(Photo)Electrocatalytic CO 2 Reduction at the Defective Anatase TiO 2 (101) Surface

Excessive carbon dioxide (CO 2 ) emissions by combustion of fossil fuels are linked to global warming and rapid climate change. One promising route to lowering the concentration of CO 2 in the atmosphere is to reduce it to useful small molecules via photoelectrocatalytic hydrogenation, which would enable solar energy storage with a zero-carbon emission cycle and perform a more efficient separation of the photogenerated electron and hole pair than pure photocatalysis. Indeed, photoelectrocatalytic CO 2 reduction has been an intense focus of research. Using the density functional theory (DFT), we studied the CO 2 reduction reaction on the defective anatase TiO 2 (101) surface, at both the solvent/catalyst and the electrolyte/catalyst interfaces. The analysis of the electronic structure of the surface shows a contrast between the solvent/catalyst and the electrolyte/catalyst interfaces, which results in the two corresponding catalytic cycles being distinct. Furthermore, our study explains at the electronic and mechanistic levels why methanol is the main product in the presence of the electrolyte and why the overpotential is not only controlled by the reaction process but also by the diffusion process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Enhanced Oxygen Reduction Performance on {101} CoMn 2 O 4 Spinel Facets

Here, we present a facile colloidal synthesis method for producing {101}-facet-tailored CoMn 2 O 4 spinel nano-octahedra with uniform size (9 nm). These nano-octahedra exhibit superior electrocatalytic activity for the oxygen reduction reaction (ORR) in alkaline media compared to their spherical counterparts and previously reported spinel electrocatalysts. At 0.85 V, they achieve a high mass activity (MA) of 60.0 A/g, surpassing the spherical counterparts (38.6 A/g). Furthermore, the CoMn 2 O 4 nano-octahedra demonstrate excellent stability, maintaining an MA of 47.2 A/g after 10,000 durability cycles. This work highlights a promising approach for synthesizing advanced spinel nano-oxides with controlled crystal facets, offering potential as non-precious metal ORR electrocatalysts. The exposed active catalyst surfaces and well-defined structures contribute to their enhanced ORR performance.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Mass measurements of 99–101 In challenge ab initio nuclear theory of the nuclide 100 Sn

The tin isotope 100 Sn is of singular interest for nuclear structure due to its closed-shell proton and neutron configurations. It is also the heaviest nucleus comprising protons and neutrons in equal numbers—a feature that enhances the contribution of the short-range proton–neutron pairing interaction and strongly influences its decay via the weak interaction. Decay studies in the region of 100 Sn have attempted to prove its doubly magic character but few have studied it from an ab initio theoretical perspective, and none of these has addressed the odd-proton neighbours, which are inherently more difficult to describe but crucial for a complete test of nuclear forces. Here we present direct mass measurements of the exotic odd-proton nuclide 100 In, the beta-decay daughter of 100 Sn, and of 99 In, with one proton less than 100 Sn. We use advanced mass spectrometry techniques to measure 99 In, which is produced at a rate of only a few ions per second, and to resolve the ground and isomeric states in 101 In. The experimental results are compared with ab initio many-body calculations. The 100-fold improvement in precision of the 100 In mass value highlights a discrepancy in the atomic-mass values of 100 Sn deduced from recent beta-decay results.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗