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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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Improving GaAsP/Si Tandem Solar Cells Using Silicon Passivated Contacts

The degradation of photocarrier bulk lifetime in Si wafer substrates during the heteroepitaxial growth of III-V materials has been widely reported and is known to limit the efficiency of III-V/Si tandem solar cells. There have been prior strategies to protect Si lifetime in III-V growth chambers, but most require the use of a protective layer that must be removed in subsequent device processing. It would be advantageous for protective layers to remain an active part of the device. In this work, we demonstrate that a polycrystalline silicon (poly-Si) passivated contact can protect the minority carrier lifetime of the Si base wafer during the organometallic vapor phase epitaxy of III-V materials on silicon substrates.

Exascale Computing Project↗
DOE OSTI2015

Analysis of the phase control of the ITER ICRH antenna array. Influence on the load resilience and radiated power spectrum

The paper analyses how the phasing of the ITER ICRH 24 strap array evolves from the power sources up to the strap currents of the antenna. The study of the phasing control and coherence through the feeding circuits with prematching and automatic matching and decoupling network is made by modeling starting from the TOPICA matrix of the antenna array for a low coupling plasma profile and for current drive phasing (worst case for mutual coupling effects). The main results of the analysis are: (i) the strap current amplitude is well controlled by the antinode V{sub max} amplitude of the feeding lines, (ii) the best toroidal phasing control is done by the adjustment of the mean phase of V{sub max} of each poloidal straps column, (iii) with well adjusted system the largest strap current phasing error is ±20°, (iv) the effect on load resilience remains well below the maximum affordable VSWR of the generators, (v) the effect on the radiated power spectrum versus k{sub //} computed by means of the coupling code ANTITER II remains small for the considered cases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

AOI 1 — Computational Energy Sciences: Multiphase Flow Research: High-fidelity multi-phase radiation module for modern coal combustion systems (Final Scientific/Technical Report)

The effects of radiation in particle-laden flows were the object of the present research. The presence of particles increases optical thickness substantially, making the use of the “optically thin” approximation in most cases a very poor assumption. However, since radiation fluxes peak at intermediate optical thicknesses, overall radiative effects may not necessarily be stronger than in gas combustion. Also, the spectral behavior of particle radiation properties is much more benign, making spectral models simpler (and making the assumption of a gray radiator halfway acceptable, at least for fluidized beds when gas radiation is not large). On the other hand, particles scatter radiation, making the radiative transfer equation (RTE) much more di fficult to solve. The research carried out in this project encompassed three general areas: (i) assessment of relevant radiation properties of particle clouds encountered in fluidized bed and pulverized coal combustors, (ii) development of proper spectral models for gas–particulate mixtures for various types of two-phase combustion flows, and (iii) development of a Radiative Transfer Equation (RTE) solution module for such applications. The resulting models were validated against artificial cases since open literature experimental data were not available. The final models are in modular form tailored toward maximum portability, and were incorporated into two research codes: (i) the open-source CFD code OpenFOAM, which we have extensively used in our previous work, and (ii) the open-source multi-phase flow code MFIX, which is maintained by NETL.

42 ENGINEERING↗
DOE OSTI2013

Site-Specific Scaling Relations for Hydrocarbon Adsorption on Hexagonal Transition Metal Surfaces

Screening a large number of surfaces for their catalytic performance remains a challenge, leading to the need for simple models to predict adsorption properties. To facilitate rapid prediction of hydrocarbon adsorption energies, scaling relations that allow for calculation of the adsorption energy of any intermediate attached to any symmetric site on any hexagonal metal surface through a carbon atom were developed. For input, these relations require only simple electronic properties of the surface and of the gas-phase reactant molecules. Determining adsorption energies consists of up to four steps: (i) calculating the adsorption energy of methyl in the top site using density functional theory or by simple relations based on the electronic structure of the surface; (ii) using modified versions of classical scaling relations to scale between methyl in the top site and C₁ species with more metal-surface bonds (i.e., C, CH, CH₂) in sites that complete adsorbate tetravalency; (iii) using gas-phase bond energies to predict adsorption energies of longer hydrocarbons (i.e., CR, CR₂, CR₃); and (iv) expressing energetic changes upon translation of hydrocarbons to various sites in terms of the number of agostic interactions and the change in the number of carbon-metal bonds. Combining all of these relations allows accurate scaling over a wide range of adsorbates and surfaces, resulting in efficient screening of catalytic surfaces and a clear elucidation of adsorption trends. The relations are used to explain trends in methane reforming, hydrocarbon chain growth, and propane dehydrogenation.

Environmental Molecular Sciences Laboratory↗
NASA NTRSDate not supplied

The Stratospheric Aerosol & Gas Experiment III (SAGE III) on the International Space Station (ISS): Challenges and Successes of Operating an Optical Payload on ISS

The Stratospheric Aerosol and Gas Experiment III on the International Space Station (SAGE III/ISS) has been in operations since March of 2017. The primary objective of this passive remote sensing payload is to measure the vertical distribution of aerosol, ozone and other trace gases in the upper atmosphere. This measurement can be used to improve our understanding of the Earth’s ozone recovery and how climate change is affecting the stratosphere. Presented here are challenges of operating an optical Earth observation payload on the highly dynamic International Space Station platform during the extended mission phase of the SAGE III on ISS mission. SAGE III/ISS has continued to maintain its coverage of low and mid-latitude observations while working around the expansion of the ISS and the increase in visiting vehicles that has occurred over the past year. With the addition of the Multi-purpose Laboratory Module (MLM), the first expansion of ISS in over a decade, the SAGE III/ISS payload used its ability to measure contamination to determine how this would affect the optical components on our payload. The addition of the MLM also modified the yaw, pitch, and roll of the ISS which the SAGE III/ISS operations team have been able to use to our advantage as this has put the ISS in the optimal expected pitch range for SAGE III/ISS data acquisition. The SAGE III/ISS operations team will continue to work with the dynamic platform while striving to maintain the mission observation goals as the ISS moves into the new phase of its operational life. Highlights from the first 5-yrs of SAGE III/ISS observations are presented showcasing abrupt changes to the stratosphere by volcanic eruptions and extreme wildfires.

Jamie Nehrir↗
NASA NTRS1982

Electron acceleration in impulsive solar flares

Physical parameters relevant to the acceleration and propagation of energetic electrons during the impulsive phase of a solar flare are studied in hard X-ray, microwave and both type III and decimetric radio bursts associated with the December 4, 1978 solar flare. A one-to-one association between single type III bursts and hard X-ray peaks is established, along with a burst delay with respect to the peaks of 0.5 sec. The observed increase of the high frequency cutoff of the metric type III bursts during the impulsive phase is examined in terms of the decreasing altitude of the electron acceleration/injection region, increasing electron spectrum hardness, and decreasing acceleration time. A pulsating decimetric continuum was found to be present during and before the impulsive phase whose high frequency cutoff also systematically increased during the rise of the impulsive phase.

Kane, S. R.↗
DOE OSTI2016

A Phase 2 Trial of Concurrent Chemotherapy and Proton Therapy for Stage III Non-Small Cell Lung Cancer: Results and Reflections Following Early Closure of a Single-Institution Study

Purpose: Proton therapy has been shown to reduce radiation dose to organs at risk (OAR) and could be used to safely escalate the radiation dose. We analyzed outcomes in a group of phase 2 study patients treated with dose-escalated proton therapy with concurrent chemotherapy for stage 3 non-small cell lung cancer (NSCLC). Methods and Materials: From 2009 through 2013, LU02, a phase 2 trial of proton therapy delivering 74 to 80 Gy at 2 Gy/fraction with concurrent chemotherapy for stage 3 NSCLC, was opened to accrual at our institution. Due to slow accrual and competing trials, the study was closed after just 14 patients (stage IIIA, 9 patients; stage IIIB, 5 patients) were accrued over 4 years. During that same time period, 55 additional stage III patients were treated with high-dose proton therapy, including 7 in multi-institutional proton clinical trials, 4 not enrolled due to physician preference, and 44 who were ineligible based on strict entry criteria. An unknown number of patients were ineligible for enrollment due to insurance coverage issues and thus were treated with photon radiation. Median follow-up of surviving patients was 52 months. Results: Two-year overall survival and progression-free survival rates were 57% and 25%, respectively. Median lengths of overall survival and progression-free survival were 33 months and 14 months, respectively. There were no acute grade 3 toxicities related to proton therapy. Late grade 3 gastrointestinal toxicity and pulmonary toxicity each occurred in 1 patient. Conclusions: Dose-escalated proton therapy with concurrent chemotherapy was well tolerated with encouraging results among a small cohort of patients. Unfortunately, single-institution proton studies may be difficult to accrue and consideration for pragmatic and/or multicenter trial design should be considered when developing future proton clinical trials.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2019

Toluene-induced phase transitions in blue phase liquid crystals

Here, we report phase transitions in blue phase-forming liquid crystals (LCs) that are triggered by exposure to toluene vapours. Specifically, we reveal that room-temperature cholesteric phase mixtures of MLC-2142 and S-811 form blue phases (BP I, II and III) with increasing vapour pressure of toluene. To probe the mechanism underlying this observation, we investigated the phase behaviour of mixtures of BP-forming LCs containing a range of non-volatile aromatic compounds (e.g. pyrene). We interpret our observations to indicate that the principal effect of small aromatic compounds is to decrease the energy penalty associated with the formation of disclination lines in BPs. We also conclude that the absorption of toluene into the BP-forming LCs lowers the energy required for the formation of disclination cores in the BP phase, thus allowing the elastically favoured double-twist cylinders to form at lower temperatures. We further show that BP-forming LCs containing pyrene can be used to detect toluene at concentrations below 200 ppm at room temperature. Overall, these results guide the design of LC-based materials that respond to VOCs at concentrations relevant to occupational settings.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

54 Mn Radiotracers Demonstrate Continuous Dissolution and Reprecipitation of Vernadite (δ-MnO 2 ) during Interaction with Aqueous Mn(II)

54 Mn radiotracers were used to assess Mn atom exchange between aqueous Mn(II) and vernadite (δ-MnO 2 ) at pH 5.0. Continuous solid–liquid redistribution of 54 Mn atoms occurred, and systems are near isotopic equilibrium after reaction for 3 months. Despite this extensive exchange, X-ray diffraction and X-ray absorption spectroscopy data showed no major changes in vernadite bulk mineralogy. These results demonstrate that the vernadite–Mn(II) interface is dynamic, with the substrate undergoing continuous dissolution and reprecipitation mediated by aqueous Mn(II) without observable impacts on its mineralogy. Interfacial redox reactions between adsorbed Mn(II) and solid-phase Mn(IV) and Mn(III) are proposed as the main drivers of this process. Interaction between aqueous Mn(II) and structural Mn(III) likely involves interfacial electron transfer coupled with Mn atom exchange. Here, the exchange of aqueous Mn(II) and solid-phase Mn(IV) is more complex and is proposed to result from coupled interfacial comproportionation–disproportionation reactions, where electron transfer from adsorbed Mn(II) to lattice Mn(IV) produces transient Mn(III) species that disproportionate to regenerate aqueous Mn(II) and structural Mn(IV). These findings provide further evidence of the importance of Mn(II) (aq) –MnO 2(s) interactions and the attendant production of transient Mn(III) intermediates to the geochemical functioning of phyllomanganates in environments undergoing Mn redox cycling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

In situ controlled heteroepitaxy of single-domain GaP on As-modified Si(100)

Metalorganic vapor phase epitaxy of III-V compounds commonly involves arsenic. We study the formation of atomically well-ordered, As-modified Si(100) surfaces and subsequent growth of GaP/Si(100) quasisubstrates in situ with reflection anisotropy spectroscopy. Surface symmetry and chemical composition are measured by low energy electron diffraction and X-ray photoelectron spectroscopy, respectively. A two-step annealing procedure of initially monohydride-terminated, (1 × 2) reconstructed Si(100) in As leads to a predominantly (1 × 2) reconstructed surface. GaP nucleation succeeds analogously to As-free systems and epilayers free of antiphase disorder may be grown subsequently. The GaP sublattice orientation, however, is inverted with respect to GaP growth on monohydride-terminated Si(100)

36 MATERIALS SCIENCE↗
NASA NTRS1993

Variability of (O I) 6300-A emission near Io

Observations of (O I) 6300-A emission near Io have been obtained in 1990, 1991, and 1992 by the National Solar Observatory staff using the solar-stellar spectrography on the McMath-Pierce telescope at Kitt Peak. High-resolution spectra with a resolving power of about 1.2 x 10(exp 5) were obtained with an integration time of 10-15 min each. The viewing aperture for the observations was 5.2 arc sec x 5.2 arc sec centered on Io, with spatial resolution limited within this area by seeing conditions. Observations thus far have been reduced to obtain average brightness values over the aperture which range from approximately 200 to 1000 R for a number of different Io phase angles and Io system III longitudes. The (O I) 6300-A emission brightness exhibits an east-west asymmetry, where the average intensity for Io phase angles in the west (receding ansa) is 1.5 times brighter than in the east (approaching ansa). Similar east-west intensity ratios have also been observed for neutrals near Io and ions in the plasma torus for a number of other optical and ultraviolet emission lines which are excited by electron impact. In addition to the east-west asymmetry, the (O I) 6300-A emission brightness exhibits a strong dependence on the Io system III longitude angle, with a maximum value occurring in the range 200 deg +/- 50 deg. Earlier IUE observations of ultraviolet emission lines of O and S near Io obtained over a number of years have measured the east-west asymmetry, but the long IUE integration times of approximately 7-14 hours masked any detection of system III variability. For the (O I) 6300-A emission, the O(1D) state may be excited by electron impact of atomic oxygen and by electron impact dissociation of SO. The molecule SO may be present at the exobase or may be produced above the exobase as the dominant product of SO2 dissociation by electron impact. Preliminary assessment indicates that production of O(1D) by molecular dissociation may be more important. The (O I) 6300-A emission may therefore provide a remote signature for monitoring (1) the upward transport rates of molecular species in Io's atmosphere, (2) the relative abundance and time-variable dissociation of SO2 and/or SO at the exobase and in the corona of Io, and (3) the spatial distribution of these escaping molecular and atomic species and their ion production rates in the planetary magnetosphere.

Scherb, F.↗
DOE OSTI2022

Fast redox switches lead to rapid transformation of goethite in humid tropical soils: A Mössbauer spectroscopy study

Abstract Humid tropical forest soils experience frequent rainfall, which limits oxygen diffusion and creates redox heterogeneity in upland soils. In this study we gauged the effect of short‐term anoxic conditions on Fe mineralogy of relatively Fe‐ and C‐rich surface soils (C/Fe mole ratio ∼5) from a humid tropical forest in Puerto Rico. Soils subjected to 4‐d oxic/anoxic oscillation were characterized by selective chemical extractions, Mössbauer spectroscopy (MBS), and X‐ray diffraction. Chemical extraction data suggested that rapidly switching redox conditions had subtle effects on bulk Fe mineralogy. Mössbauer, on the other hand, indicated that (a) the soil Fe is a mixture of goethites of varying characteristics with minor contributions from ferrihydrite (<5%) and Fe(III)‐organic matter (OM) phases (∼10%), and (b) anoxic conditions rapidly transformed all forms of goethite to relatively stable Fe oxides. Such fast changes in goethite features could be due to rapid depletion and sorption of bio‐released structural Al or sorbed OM onto residual soil components. The rapid temporal changes in MBS parameters and corresponding pore water nominal oxidation state of C values suggest that Fe‐C transformations in these upland tropical soils are complex and intricately coupled. A comprehensive understanding of the fate of Fe, Al, and OM (Fe‐organic moieties) during redox switches and concurrent changes in pore water chemistry is critical for development of robust transport models in humid tropical soils, which are subject to episodic low‐redox events.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Phase change material-to-refrigerant heat exchangers: Experimental validation and uneven melting analysis

Thermal energy storage (TES) using phase change materials (PCMs) enables load shifting and reduces mismatches between the building's thermal demand and the heat pump (HP) system's thermal capacity. While most TES studies have focused on single-phase heat transfer fluids, PCM-to-refrigerant heat exchangers (PRHX), in which the refrigerant undergoes liquid-vapor phase change, remain largely underexplored. Here, to address this gap, this study systematically investigates a shell-and-tube PRHX operating as the condenser in an HP through experiments and simulations. A two-dimensional enthalpy-based finite-volume PRHX model was developed and validated against experimental data, including refrigerant and PCM temperature profiles, PRHX capacity, and system-level performance. Results show three characteristic stages: Stage I, the condenser temperature rapidly increases with PCM in the solid state absorbing sensible heat; Stage II, stable operation during PCM phase change; and Stage III, performance decline once part of the PCM becomes fully melted. Heat transfer analysis revealed that uneven PCM melting along the condenser length was driven primarily by variations in the refrigerant-side heat transfer coefficient, rather than local approach temperature differences. Further study demonstrated that minimizing refrigerant outlet subcooling led to more uniform PCM melting and extended Stages I and II by up to 89%. This paper provides a validated PRHX model, clarifies the mechanisms of uneven PCM melting, and highlights subcooling control as an effective strategy to improve TES performance in HP systems without requiring secondary loops.

Graphite matrix↗
DOE OSTI2022

High-performance LiNi 0.8 Mn 0.1 Co 0.1 O 2 cathode by nanoscale lithium sulfide coating via atomic layer deposition

The commercialization of nickel-rich LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811) has been hindered by its continuous loss of practical capacity and reduction in average working voltage. To address these issues, surface modification has been well-recognized as an effective strategy. Different from the coatings reported in literature to date, in this work, we for the first time report a sulfide coating, amorphous Li 2 S via atomic layer deposition (ALD). Here, our study revealed that the conformal nano-Li 2 S coating shows exceptional protection over the NMC811 cathodes, accounting for the dramatically boosted capacity retention from ~11.6% to ~71% and the evidently mitigated voltage reduction from 0.39 to 0.18 V after 500 charge–discharge cycles. In addition, the Li 2 S coating remarkably improved the rate capability of the NMC811 cathode. Our investigation further revealed that all these beneficial effects of the ALD-deposited nano-Li 2 S coating lie in the following aspects: (i) maintain the mechanical integrity of the NMC811 electrode; (ii) stabilize the NMC electrode/electrolyte interface; and (iii) suppress the irreversible phase transition of NMC structure. Particularly, this study also has revealed that the nano-Li 2 S coating has played some unique role not associated with traditional non-sulfide coatings such as oxides. In this regard, we disclosed that the Li 2 S layer has reacted with the released O 2 from the NMC lattices, and thereby has dramatically mitigated electrolyte oxidation and electrode corrosion. Thus, this study is significant and has demonstrated that sulfides may be an important class of coating materials to tackle the issues of NMCs and other layered cathodes in lithium batteries.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Multiscale computational understanding and growth of 2D materials: a review

Abstract The successful discovery and isolation of graphene in 2004, and the subsequent synthesis of layered semiconductors and heterostructures beyond graphene have led to the exploding field of two-dimensional (2D) materials that explore their growth, new atomic-scale physics, and potential device applications. This review aims to provide an overview of theoretical, computational, and machine learning methods and tools at multiple length and time scales, and discuss how they can be utilized to assist/guide the design and synthesis of 2D materials beyond graphene. We focus on three methods at different length and time scales as follows: (i) nanoscale atomistic simulations including density functional theory (DFT) calculations and molecular dynamics simulations employing empirical and reactive interatomic potentials; (ii) mesoscale methods such as phase-field method; and (iii) macroscale continuum approaches by coupling thermal and chemical transport equations. We discuss how machine learning can be combined with computation and experiments to understand the correlations between structures and properties of 2D materials, and to guide the discovery of new 2D materials. We will also provide an outlook for the applications of computational approaches to 2D materials synthesis and growth in general.

Momeni, Kasra↗
DOE OSTI2020

Photoionization of Xe 5s: angular distribution and Wigner time delay in the vicinity of the second Cooper minimum

We report the angular distribution and photoionization Wigner time delay of Xe 5s photoelectrons are studied in the region of the second Cooper minimum (SCM) using (i) the relativistic multiconfiguration Tamm–Dancoff approximation, (ii) the relativistic-random-phase approximation (RRPA) and (iii) the RRPA-with-relaxation to demonstrate how differing treatments of correlation, and the relativistic interactions, affect the results. The results of the three methods are compared with each other and with available experimental data. The comparison reveals the importance of electron correlations for which a multiconfiguration description of the initial state is essential. The spin-resolved and spin-averaged photoionization time delay results show important signatures in the region of the SCM in the Xe 5s photoionization cross-section.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Multiferroicity and phase diagram of ferro-rotational magnet RbFe(SO 4 ) 2

Ferro-rotational magnet RbFe(SO 4 ) 2 has attracted attention for its stable ferro-rotational phase and electric-field-controlled magnetic chirality. This work presents the multiferroic properties and H–T phase diagram of RbFe(SO 4 ) 2 , which have been underexplored. Our measurements of magnetic susceptibility, ferroelectric polarization, and dielectric constant under various magnetic fields reveal four distinct phases: (I) a ferroelectric and helical magnetic phase below 4 K and 6 T, (II) a paraelectric and collinear magnetic phase below 4 K and above 6 T, (III) a paraelectric and non-collinear magnetic phase below 4 K and above 9 T, and (IV) a paraelectric and paramagnetic above 4 K. This study clarifies the multiferroic behavior and H–T phase diagram of RbFe(SO 4 ) 2 , providing valuable insights into ferro-rotational magnets.

ferro-rotation↗