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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 OSTI2020

Materials Data on CoHgC4(SeN)4 by Materials Project

CoHgC4(NSe)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Co2+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Co–N bond lengths are 1.92 Å. Hg2+ is bonded in a tetrahedral geometry to four equivalent Se2- atoms. All Hg–Se bond lengths are 2.73 Å. C4+ is bonded in a single-bond geometry to one N3- and one Se2- atom. The C–N bond length is 1.18 Å. The C–Se bond length is 1.81 Å. N3- is bonded in a linear geometry to one Co2+ and one C4+ atom. Se2- is bonded in an L-shaped geometry to one Hg2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SeN by Materials Project

NSe is red selenium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NSe clusters. there are four inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two Se1- atoms. Both N–Se bond lengths are 1.81 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two Se1- atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) N–Se bond length. In the third N1+ site, N1+ is bonded in a bent 120 degrees geometry to two Se1- atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) N–Se bond length. In the fourth N1+ site, N1+ is bonded in a bent 120 degrees geometry to two Se1- atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) N–Se bond length. There are four inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a water-like geometry to two N1+ atoms. In the second Se1- site, Se1- is bonded in a water-like geometry to two N1+ atoms. In the third Se1- site, Se1- is bonded in a water-like geometry to two N1+ atoms. In the fourth Se1- site, Se1- is bonded in a water-like geometry to two N1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCdC4(SeN)4 by Materials Project

CdZnC4(NSe)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Cd2+ is bonded in a tetrahedral geometry to four equivalent Se2- atoms. All Cd–Se bond lengths are 2.71 Å. Zn2+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Zn–N bond lengths are 1.97 Å. C4+ is bonded in a single-bond geometry to one N3- and one Se2- atom. The C–N bond length is 1.17 Å. The C–Se bond length is 1.81 Å. N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. Se2- is bonded in a distorted L-shaped geometry to one Cd2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdHgC4(SeN)4 by Materials Project

HgCdC4(NSe)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Hg2+ is bonded in a tetrahedral geometry to four equivalent Se2- atoms. All Hg–Se bond lengths are 2.74 Å. Cd2+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Cd–N bond lengths are 2.20 Å. C4+ is bonded in a single-bond geometry to one N3- and one Se2- atom. The C–N bond length is 1.18 Å. The C–Se bond length is 1.81 Å. N3- is bonded in a linear geometry to one Cd2+ and one C4+ atom. Se2- is bonded in an L-shaped geometry to one Hg2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnHgC4(SeN)4 by Materials Project

MnHgC4(NSe)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Mn2+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Mn–N bond lengths are 2.03 Å. Hg2+ is bonded in a tetrahedral geometry to four equivalent Se2- atoms. All Hg–Se bond lengths are 2.74 Å. C4+ is bonded in a single-bond geometry to one N3- and one Se2- atom. The C–N bond length is 1.18 Å. The C–Se bond length is 1.81 Å. N3- is bonded in a linear geometry to one Mn2+ and one C4+ atom. Se2- is bonded in an L-shaped geometry to one Hg2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsC3(SeN)3 by Materials Project

CsC3(NSe)3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CsC3(NSe)3 sheets oriented in the (0, 1, 0) direction. Cs1+ is bonded in a 6-coordinate geometry to six N+2.33- atoms. There are a spread of Cs–N bond distances ranging from 3.29–3.36 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one N+2.33- and one Se2- atom. The C–N bond length is 1.17 Å. The C–Se bond length is 1.84 Å. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one N+2.33- and one Se2- atom. The C–N bond length is 1.18 Å. The C–Se bond length is 1.83 Å. There are two inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one C4+ atom. In the second N+2.33- site, N+2.33- is bonded in a single-bond geometry to two equivalent Cs1+ and one C4+ atom. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one C4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgC2(SeN)2 by Materials Project

HgC2(NSe)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two HgC2(NSe)2 ribbons oriented in the (1, 0, 0) direction. Hg2+ is bonded in a 6-coordinate geometry to two equivalent N3- and two equivalent Se2- atoms. Both Hg–N bond lengths are 2.93 Å. Both Hg–Se bond lengths are 2.53 Å. C4+ is bonded in a distorted single-bond geometry to one N3- and one Se2- atom. The C–N bond length is 1.17 Å. The C–Se bond length is 1.84 Å. N3- is bonded in a distorted single-bond geometry to one Hg2+ and one C4+ atom. Se2- is bonded in a 2-coordinate geometry to one Hg2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SeN by Materials Project

NSe is red selenium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four NSe clusters. there are three inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two equivalent Se1- atoms. Both N–Se bond lengths are 1.80 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two Se1- atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) N–Se bond length. In the third N1+ site, N1+ is bonded in a bent 120 degrees geometry to two equivalent Se1- atoms. Both N–Se bond lengths are 1.81 Å. There are two inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a water-like geometry to two N1+ atoms. In the second Se1- site, Se1- is bonded in a water-like geometry to two N1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3(SeN)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2022

Porous Colloidal Nanoparticles as Injectable Multimodal Contrast Agents for Enhanced Geophysical Sensing

Injecting fluids into underground geologic structures is crucial for the development of long-term strategies for managing captured carbon and facilitating sustainable energy extraction operations. Here, we have previously reported that the injection of metal–organic frameworks (MOFs) into the subsurface can enhance seismic monitoring tools to track fluids and map complex structures, reduce risk, and verify containment in carbon storage reservoirs because of their absorption capacity of low-frequency seismic waves. Here, we demonstrate that water-based Cr/Zn/Zr MOF colloidal suspensions (nanofluids) are multimodal geophysical contrast agents that enhance near-wellbore logging tools. Based on experimental fluid-only measurements, MIL-101(Cr), ZIF-8, and UiO-66 nanofluids have distinct complex conductivity and/or low-field nuclear magnetic resonance (NMR) signatures that are relevant to field-deployed technologies, implying the potential to enhance near-wellbore monitoring of CO 2 injection and associated processes with downhole logging tools. Small- and wide-angle X-ray scattering characterization of ~0.5 wt % MIL-101(Cr) suspensions confirmed phase stability and provided insight into the fractal nature of colloidal nanoparticles. Finally, low-field (2 MHz) NMR measurements of MIL-101(Cr) nanofluid injection into a prototypical Berea sandstone demonstrate how paramagnetic high-surface area MOFs may dominate the relaxation times of hydrogen-bearing fluids in porous geologic matrices, enhancing the mapping of near-surface and near-wellbore transport pathways and advancing sustainable subsurface energy technologies.

NMR↗
DOE OSTI2020

Stable and Catalytically Active Shape-Engineered Cerium Oxide Nanorods by Controlled Doping of Aluminum Cations

Shape-engineered nanocrystals (SENs) promise a better selectivity and a higher activity in catalytic reactions than the corresponding non-shape-engineered ones because of their larger specific surface areas and desirable crystal facets. However, often, it is challenging to apply SENs in practical catalytic applications at high reaction temperatures, where SENs deforms into more stable, less active nanoparticles. In this paper, we show that atomic layer deposition (ALD) of Al 2 O 3 at 200 °C can controllably dope Al cations into the shape-engineered CeO 2 nanorods (NRs) to not only increase their shape transition temperature from 400 °C to beyond 700 °C but also greatly increase their specific reversible oxygen storage capacity (srOSC). Furthermore, the substituted Al3+ ions impede the surface diffusion of Ce ions and therefore improve the thermal stability of CeO 2 NRs. These Al3+ dopants form -Al–O–Ce–O– clusters, which are new Ce species and can be reversibly reduced and oxidized at 500–700 °C. This low-temperature chemical doping method decouples the synthesis process of SENs from the doping process and maintains the shape of the SENs during the activation of dopants. This concept could be adopted to enable the applications of other SENs in challenging high-temperature environments.

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

Distributed Sapphire Fiber Bragg Gratings Based Thermal Profiling of Submerged Entry Nozzles

This research focuses on the application of sapphire fiber Bragg gratings (FBGs) for instrumentation in submerged entry nozzles (SEN) within the steelmaking industry. The SEN is pivotal for transferring molten steel from a tundish to a mold, while preventing the infiltration of oxygen and nitrogen from the surrounding environment. Maintaining optimal flow conditions in the mold is crucial for ensuring casting process stability and maintaining high quality steel. Sapphire FBG sensors have been instrumented in SENs to enable distributed thermal mapping for monitoring the health of the SEN. The optical sensor comprises three cascaded sapphire FBGs inscribed using femtosecond laser technology into a one-meter-long sapphire crystalline fiber. The sensor underwent characterization in a laboratory setting up to 1600°C and was tested for long-term stability over 40 hours under extreme environmental conditions. The coupling between silica and sapphire fibers was investigated and implemented during sensor packaging. Here, the sensor successfully captured the pre-heat sequence of the SEN in real-world steelmaking operations. Compared to conventional thermocouples, sapphire FBG sensors demonstrated exceptional efficiency and precision. They offer potential benefits such as increased productivity, reduced energy consumption, and minimized carbon footprint in the steel industry.

Sapphire Fiber Bragg Grating↗
DOE OSTI2024

Empowering Rural Electrification in Honduras: An Integrated Assessment of PV/BESS and Productive Uses of Electricity in Gracias a Dios

Honduras faces significant challenges in its energy sector, particularly in rural areas where access to reliable and affordable electricity remains limited. The flagship rural electrification initiative for Honduras Secretary of Energy (SEN) is the Politica de Acceso Universal a la Electricidad (PAUEH - Universal Electricity Access Policy), a key solution for addressing this energy poverty is the deployment of more than 1700 distributed solar and hybrid mini-grid solutions. In late 2023 as a first step towards supporting SEN's electrification efforts, the National Renewable Energy Laboratory (NREL) developed a literature review of SEN electrification policy documents and conducted a series of technical capacity-building workshops with SEN and other energy sector stakeholders in Honduras focused on using NREL's open-source REopt tool to conduct techno-economic assessments and develop least-cost optimizations for potential solar + storage mini-grid systems. Building on some initial capacity building on mini-grid modeling, the National Renewable Energy Laboratory (NREL) worked with SEN to develop a detailed techno-economic assessment for electrifying two schools, a healthcare clinic, and a hospital in a hypothetical community within the department of Gracias a Dios. The analysis also evaluates the business case for cold storage productive use of energy (PUE) applications for the fisheries value chain and how the incorporation of these PUE loads potentially impacts both the viability of the PV+BESS solutions as well as local economic development. By assessing the potential for deployment of integrated PV/BESS systems to both support critical community services like education and healthcare, as well as potential for downstream enterprise and economic development, this analysis represents a first step that can help to inform specific strategies for development of pilot PV+BESS projects aligned with national priorities and sector level planning under PAUEH.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

Fortalecimiento de la Electrificación Rural en Honduras: Una Evaluación Integrada de PV+BESS y Usos Productivos de la Electricidad en Gracias a Dios, Honduras [Empowering Rural Electrification in Honduras: An Integrated Assessment of PV/BESS and Productive Uses of Electricity in Gracias a Dios] (Spanish Translation)

Honduras faces significant challenges in its energy sector, particularly in rural areas where access to reliable and affordable electricity remains limited. The flagship rural electrification initiative for Honduras Secretary of Energy (SEN) is the Politica de Acceso Universal a la Electricidad (PAUEH - Universal Electricity Access Policy), a key solution for addressing this energy poverty is the deployment of more than 1700 distributed solar and hybrid mini-grid solutions. In late 2023 as a first step towards supporting SEN's electrification efforts, the National Renewable Energy Laboratory (NREL) developed a literature review of SEN electrification policy documents and conducted a series of technical capacity-building workshops with SEN and other energy sector stakeholders in Honduras focused on using NREL's open-source REopt tool to conduct techno-economic assessments and develop least-cost optimizations for potential solar + storage mini-grid systems. Building on some initial capacity building on mini-grid modeling, the National Renewable Energy Laboratory (NREL) worked with SEN to develop a detailed techno-economic assessment for electrifying two schools, a healthcare clinic, and a hospital in a hypothetical community within the department of Gracias a Dios. The analysis also evaluates the business case for cold storage productive use of energy (PUE) applications for the fisheries value chain and how the incorporation of these PUE loads potentially impacts both the viability of the PV+BESS solutions as well as local economic development. By assessing the potential for deployment of integrated PV/BESS systems to both support critical community services like education and healthcare, as well as potential for downstream enterprise and economic development, this analysis represents a first step that can help to inform specific strategies for development of pilot PV+BESS projects aligned with national priorities and sector level planning under PAUEH. This is the Spanish translation of NREL/TP-7A40-90865.

14 SOLAR ENERGY↗
DOE OSTI2021

Elucidating the Location of Cd 2+ in Post-synthetically Treated InP Quantum Dots Using Dynamic Nuclear Polarization 31 P and 113 Cd Solid-State NMR Spectroscopy

Indium phosphide quantum dots (InP QD) are a promising alternative to traditional QD materials that contain toxic heavy elements such as lead and cadmium. However, InP QD obtained from colloidal synthesis are often plagued by poor photoluminescence quantum yields (PL-QYs). In order to improve the PL-QY of InP QD, a number of post-synthetic treatments have been devised. Recently, it has been shown that InP post-synthetically treated with Lewis acid metal divalent cations (M-InP) exhibit enhanced PL-QY; however, the molecular structure and mechanism behind the improved PL-QY are not fully understood. Here, to determine the surface structure of M-InP QD, dynamic nuclear polarization surface-enhanced nuclear magnetic resonance spectroscopy (DNP SENS) experiments were employed on a series of InP magic size clusters treated with Cd ions, InP QD, cadmium phosphide (Cd 3 P 2 ) QD, and Cd-treated InP QD (Cd–InP QD). With the use of DNP SENS, we were able to obtain the 1D 31 P and 113 Cd NMR spectra, 113 Cd{ 31 P} rotational-echo double-resonance (REDOR) NMR spectra, and 31 P{ 113 Cd} dipolar heteronuclear multiple quantum correlation (D-HMQC) sequence. Changes in the phosphide 31 P chemical shifts after Cd treatment provide indirect evidence that some Cd alloys into the sub-surface regions of the particle. DNP-enhanced 113 Cd solid-state NMR spectra suggest that most Cd ions are coordinated by oxygen atoms from either carboxylate ligands or surface phosphate groups. 113 Cd{ 31 P} REDOR and 31 P{ 113 Cd} D-HMQC experiments confirm that a subset of Cd ions are located on the surface of Cd–InP QD and coordinated with phosphate groups.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗