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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 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Pulse number controlled laser annealing for GeSn on insulator structure with high substitutional Sn concentration

Crystalline GeSn-on-insulator structures with high Sn concentration (>8%), which exceeds thermal equilibrium solid-solubility (∼2%) of Sn in Ge, are essential to achieve high-speed thin film transistors and high-efficiency optical devices. We investigate non-thermal equilibrium growth of Ge{sub 1−x}Sn{sub x} (0 ≤ x ≤ 0.2) on quartz substrates by using pulsed laser annealing (PLA). The window of laser fluence enabling complete crystallization without film ablation is drastically expanded (∼5 times) by Sn doping above 5% into Ge. Substitutional Sn concentration in grown layers is found to be increased with decreasing irradiation pulse number. This phenomenon can be explained on the basis of significant thermal non-equilibrium growth achieved by higher cooling rate after PLA with a lower pulse number. As a result, GeSn crystals with substitutional Sn concentration of ∼12% are realized at pulse irradiation of single shot for the samples with the initial Sn concentration of 15%. Raman spectroscopy and electron microscopy measurements reveal the high quality of the grown layer. This technique will be useful to fabricate high-speed thin film transistors and high-efficiency optical devices on insulating substrates.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Catalytic conversion in nanoporous materials: Concentration oscillations and spatial correlations due to inhibited transport and intermolecular interactions

We show that steady-state catalytic conversion in nanoporous materials can occur in a quasi-counter-diffusion mode with the reactant (product) concentration strongly decaying (growing) into the pore, but also with oscillations in the total concentration. These oscillations reflect the response of the fluid to the transition from an extended to a confined environment near the pore opening. We focus on the regime of strongly inhibited transport in narrow pores corresponding to single-file diffusion. Here, limited penetration of the reactant into the pores and the associated low reaction yield is impacted by strong spatial correlations induced by both reaction (non-equilibrium correlations) and also by intermolecular interactions (thermodynamic correlations). We develop a generalized hydrodynamic formulation to effectively describe inhibited transport accounting for the effect of these correlations, and incorporate this description of transport into appropriate reaction-diffusion equations. These equations accurately describe both shorter-range concentration oscillations near the pore opening and the longer-range mesoscale variation of concentration profiles in the pore (and thus also describe reaction yield). Success of the analytic theory is validated by comparison with a precise kinetic Monte Carlo simulation of an appropriate molecular-level stochastic reaction-diffusion model. As a result, this work elucidates unconventional chemical kinetics in interacting confined systems.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Dual reactor for in situ/operando fluorescent mode XAS studies of sample containing low-concentration 3d or 5d metal elements

Transition metal elements are the most important elements of heterogeneous catalysts used for chemical and energy transformations. Many of these catalysts are active at a temperature higher than 400 °C. For a catalyst containing a 3d or 5d metal element with a low concentration, typically their released fluorescence upon the K-edge or L-edge adsorption of X-rays is collected for the analysis of chemical and coordination environments of these elements. However, it is challenging to perform in situ/operando X-ray absorption spectroscopy (XAS) studies of elements of low-energy absorption edges at a low concentration in a catalyst during catalysis at a temperature higher than about 450 °C. Here a unique reaction system consisting two reactors, called a dual reactor system, was designed for performing in situ or operando XAS studies of these elements of low-energy absorption edges in a catalyst at a low concentration during catalysis at a temperature higher than 450 °C in a fluorescent mode. This dual-reactor system contains a quartz reactor for preforming high-temperature catalysis up to 950 °C and a Kapton reactor remaining at a temperature up to 450 °C for collecting data in the same gas of catalysis. With this dual reactor, chemical and coordination environments of low-concentration metal elements with low-energy absorption edges such as the K-edge of 3d metals including Ti, V, Cr, Mn, Fe, Co, Ni, and Cu and L edge of 5d metals including W, Re, Os, Ir, Pt, and Au can be examined through first performing catalysis at a temperature higher than 450 °C in the quartz reactor and then immediately flipping the catalyst in the same gas flow to the Kapton reactor remained up to 450 °C to collect data. The capability of this dual reactor was demonstrated by tracking the Mn K-edge of the MnO x /Na 2 WO 4 catalyst during activation in the temperature range of 300-900 °C and catalysis at 850 °C.

47 OTHER INSTRUMENTATION↗
DOE OSTI2019

Intermediate-scale horizontal isoprene concentrations in the near-canopy forest atmosphere and implications for emission heterogeneity

The emissions, deposition, and chemistry of volatile organic compounds (VOCs) are thought to be influenced by underlying landscape heterogeneity at intermediate horizontal scales of several hundred meters across different forest subtypes within a tropical forest. Quantitative observations and scientific understanding at these scales, however, remain lacking, in large part due to a historical absence of canopy access and suitable observational approaches. Herein, horizontal heterogeneity in VOC concentrations in the near-canopy atmosphere was examined by sampling from an unmanned aerial vehicle (UAV) flown horizontally several hundred meters over the plateau and slope forests in central Amazonia during the morning and early afternoon periods of the wet season of 2018. Unlike terpene concentrations, the isoprene concentrations in the near-canopy atmosphere over the plateau forest were 60% greater than those over the slope forest. A gradient transport model constrained by the data suggests that isoprene emissions differed by 220 to 330% from these forest subtypes, which is in contrast to a 0% difference implemented in most present-day biosphere emissions models (i.e., homogeneous emissions). Finally, quantifying VOC concentrations, emissions, and other processes at intermediate horizontal scales is essential for understanding the ecological and Earth system roles of VOCs and representing them in climate and air quality models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Increasing phosphorus loss despite widespread concentration decline in US rivers

The loss of phosphorous (P) from the land to aquatic systems has polluted waters and threatened food production worldwide. Systematic trend analysis of P, a nonrenewable resource, has been challenging, primarily due to sparse and inconsistent historical data. Here, we leveraged intensive hydrometeorological data and the recent renaissance of deep learning approaches to fill data gaps and reconstruct temporal trends. We trained a multitask long short-term memory model for total P (TP) using data from 430 rivers across the contiguous United States (CONUS). Trend analysis of reconstructed daily records (1980–2019) shows widespread decline in concentrations, with declining, increasing, and insignificantly changing trends in 60%, 28%, and 12% of the rivers, respectively. Concentrations in urban rivers have declined the most despite rising urban population in the past decades; concentrations in agricultural rivers however have mostly increased, suggesting not-as-effective controls of nonpoint sources in agriculture lands compared to point sources in cities. TP loss, calculated as fluxes by multiplying concentration and discharge, however exhibited an overall increasing rate of 6.5% per decade at the CONUS scale over the past 40 y, largely due to increasing river discharge. Results highlight the challenge of reducing TP loss that is complicated by changing river discharge in a warming climate.

Science & Technology - Other Topics↗
DOE OSTI2015

Rock-salt structure lithium deuteride formation in liquid lithium with high-concentrations of deuterium: a first-principles molecular dynamics study

Because of lithium's possible use as a first wall material in a fusion reactor, a fundamental understanding of the interactions between liquid lithium (Li) and deuterium (D) is important. Here, we predict structural and dynamical properties of liquid Li samples with high concentrations of D, as derived from first-principles molecular dynamics simulations. Liquid Li samples with four concentrations of inserted D atoms (LiD$_{\beta}$ , $\beta =0.25$ , 0.50, 0.75, and 1.00) are studied at temperatures ranging from 470 to 1143 K. Densities, diffusivities, pair distribution functions, bond angle distribution functions, geometries, and charge transfer between Li and D atoms are calculated and analyzed. The analysis suggests liquid–solid phase transitions can occur at some concentrations and temperatures, forming rock-salt LiD within liquid Li. Finally, we observed the formation of some D 2 molecules at high D concentrations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Multi-scale modelling to relate beryllium surface temperature, deuterium concentration and erosion in fusion reactor environment

Beryllium (Be) has been chosen as the plasma-facing material for the main wall of ITER, the next generation fusion reactor. Identifying the key parameters that determine Be erosion under reactor relevant conditions is vital to predict the ITER plasma-facing component lifetime and viability. To date, a certain prediction of Be erosion, focusing on the effect of two such parameters, surface temperature and D surface content, has not been achieved. In this paper, we develop the first multi-scale KMC-MD modeling approach for Be to provide a more accurate database for its erosion, as well as investigating parameters that affect erosion. First, we calculate the complex relationship between surface temperature and D concentration precisely by simulating the time evolution of the system using an object kinetic Monte Carlo (OKMC) technique. These simulations provide a D surface concentration profile for any surface temperature and incoming D energy. We then describe how this profile can be implemented as a starting configuration in molecular dynamics (MD) simulations. We finally use MD simulations to investigate the effect of temperature (300–800 K) and impact energy (10–200 eV) on the erosion of Be due to D plasma irradiations. The results reveal a strong dependency of the D surface content on temperature. Increasing the surface temperature leads to a lower D concentration at the surface, because of the tendency of D atoms to avoid being accommodated in a vacancy, and de-trapping from impurity sites diffuse fast toward bulk. At the next step, total and molecular Be erosion yields due to D irradiations are analyzed using MD simulations. The results show a strong dependency of erosion yields on surface temperature and incoming ion energy. The total Be erosion yield increases with temperature for impact energies up to 100 eV. However, increasing temperature and impact energy results in a lower fraction of Be atoms being sputtered as BeD molecules due to the lower D surface concentrations at higher temperatures. Finally, these findings correlate well with different experiments performed at JET and PISCES-B devices.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Beyond the usual suspects: methanogenic communities in eastern North American peatlands are also influenced by nickel and copper concentrations

Peatlands both accumulate carbon and release methane, but their broad range in environmental conditions means that the diversity of microorganisms responsible for carbon cycling is still uncertain. Here, we describe a community analysis of methanogenic archaea responsible for methane production in 17 peatlands from 36 to 53 N latitude across the eastern half of North America, including three metal-contaminated sites. Methanogenic community structure was analysed through Illumina amplicon sequencing of the mcrA gene. Whether metal-contaminated sites were included or not, metal concentrations in peat were a primary driver of methanogenic community composition, particularly nickel, a trace element required in the F 430 cofactor in methyl-coenzyme M reductase that is also toxic at high concentrations. Copper was also a strong predictor, likely due to inhibition at toxic levels and/or to cooccurrence with nickel, since copper enzymes are not known to be present in anaerobic archaea. Here, the methanogenic groups Methanocellales and Methanosarcinales were prevalent in peatlands with low nickel concentrations, while Methanomicrobiales and Methanomassiliicoccales were abundant in peatlands with higher nickel concentrations. Results suggest that peat-associated trace metals are predictors of methanogenic communities in peatlands.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

The Concentration–Mass relation of massive, dynamically relaxed galaxy clusters: agreement between observations and ΛCDM simulations

ABSTRACT The relationship linking a galaxy cluster’s total mass with the concentration of its mass profile and its redshift is a fundamental prediction of the Cold Dark Matter (CDM) paradigm of cosmic structure formation. However, confronting those predictions with observations is complicated by the fact that simulated clusters are not representative of observed samples where detailed mass profile constraints are possible. In this work, we calculate the symmetry-peakiness-alignment (SPA) morphology metrics for maps of X-ray emissivity from the three hundred project hydrodynamical simulations of galaxy clusters at four redshifts, and thereby select a sample of morphologically relaxed, simulated clusters, using observational criteria. These clusters have on average earlier formation times than the full sample, confirming that they are both morphologically and dynamically more relaxed than typical. We constrain the concentration–mass–redshift relation of both the relaxed and complete sample of simulated clusters, assuming power-law dependences on mass (κm) and 1 + z (κζ), finding κm = −0.12 ± 0.07 and κζ = −0.27 ± 0.19 for the relaxed subsample. From an equivalently selected sample of massive, relaxed clusters observed with Chandra, we find κm = −0.12 ± 0.08 and κζ = −0.48 ± 0.19, in good agreement with the simulation predictions. The simulated and observed samples also agree well on the average concentration at a pivot mass and redshift providing further validation of the ΛCDM paradigm in the properties of the largest gravitationally collapsed structures observed. This also represents the first clear detection of decreasing concentration with redshift, a longstanding prediction of simulations in data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Tuning the critical Li intercalation concentrations for MoX 2 (X = S, Se, or Te) bilayer phase transitions

Transition metal dichalcogenides (TMDs), such as MoS 2 , are known to undergo a structural phase transformation as well as a change in the electronic conductivity upon Li intercalation. These properties make them candidates for charge-tunable ion-insertion materials that could be used in electro-chemical devices. In this work we study the phase stability and electronic structure of H and T’ Li-intercalated MoX 2 bilayers with X=S, Se, or Te. Here, using first-principles calculations in combination with classical and machine learning modeling approaches, we find that the H phase is more stable at low Li concentration for all X, and the critical Li concentration at which the T’→H transition occurs decreases with increasing mass of X. Furthermore the relative free energy of the two phases becomes less sensitive to Li insertion with increasing atomic mass of the chalcogen atom X. While the electronic conductivity increases with increasing ion concentration at low concentrations, we do not observe a (positive) conductivity jump at the phase transition from H to T’.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Prediction of defect properties in concentrated solid solutions using a Langmuir-like model

The alleged existence of sluggish diffusion in high-entropy alloys has drawn controversy. In high-entropy alloys and, in general, in all solids, transport properties are controlled by point defect concentration, which must be known before performing atomistic simulations to compute transport coefficients. In this work, we present a general Langmuir-like model for defect concentration in an arbitrarily complex solid solution and apply this model to generate expressions for concentrations of vacancies and small interstitial atoms. We then calculate the vacancy concentration as a function of temperature in the equiatomic CoNiCrFeMn and FeAl alloys with modified embedded-atom-method potentials for various chemical orderings, showing there is no clear correlation between vacancy thermodynamics and chemical ordering in the CoNiCrFeMn alloy, but clear systematic patterns for FeAl. We believe this is due to the high stability of disordered, random, and ordered intermetallic phases, respectively, in the CoNiCrFeMn and FeAl systems. Finally, this work provides future avenues to the prediction of thermal interstitials and vacancies in solid solutions, which is necessary for models of nonequilibrium behavior of solid solutions.

composition↗
DOE OSTI2018

Correlation of Non-proportionality and Scintillation Properties with Cerium Concentration in YAlO 3 :Ce

Cerium doped YAlO3 (YAP:Ce) is an interesting oxide scintillator in that it exhibits a wider range of light yield non-proportionality on a sample-to-sample basis than most other well-known oxide scintillators. In general, most oxide materials, such as BGO and LSO:Ce, are thought to have an intrinsic proportional response that is nearly constant between samples and independent of growth conditions. Since light yield nonproportionality is responsible for degrading the achievable energy resolution of all known scintillators, it is important to understand what contributes to the behavior. In this study, in an attempt to understand if the phenomenon can be affected by growth parameters or by other means, seven samples of YAP:Ce were collected from various sources, and eight samples were grown inhouse using the Czochralski method. Based on optical and scintillation measurement as well as direct measurement of the cerium concentration, it was determined that the light yield proportionality in YAlO3:Ce is strongly related to the cerium concentration. In this work, samples that were found to have a higher relative cerium concentration displayed a more proportional light yield response. In addition, it was determined that samples with a higher cerium concentration also exhibit a faster decay time and an enhanced energy resolution when compared to samples with less cerium. Finally, it was also determined that growth in a reducing atmosphere can effectively suppress a parasitic optical absorption band.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The effects of rising CO 2 concentrations on terrestrial systems: scaling it up

Since the Industrial Revolution, atmospheric CO 2 concentrations have increased by c. 50%, from 280 ppm to a current level of 415 ppm and rising (Ciais et al., 2013). But CO 2 concentrations would be even higher if the terrestrial biosphere was not acting as a carbon sink, absorbing c. 30% of the CO 2 we emit every year (Le Quéré et al., 2016). Understanding how increasing CO 2 concentrations will alter the ability of vegetation and soils to sequester carbon is therefore critical for predicting the trajectory of future climate change, since a reduction in this carbon sink would cause a more rapid accumulation of CO2 in the atmosphere (Dusenge et al., 2019). In this issue of New Phytologist, Walker et al. (2021; pp. 2413–2445) synthesize data from an incredibly broad range of sources, including herbaria, free air CO 2 enrichment (FACE) studies, ice cores, eddy covariance sites, and remote sensing, and examine an enormous diversity of measurements (such as soil respiration rates, glucose isotopomers from leaves, tree ring width data, stream-gauges for runoff, and direct atmospheric CO 2 measurements) to address the question of how increasing CO2 concentrations are affecting the carbon uptake capacity of our planet.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Thermophysical Properties Experimentally Tested for NaCl-KCl-MgCl 2 Eutectic Molten Salt as a Next-Generation High-Temperature Heat Transfer Fluids in Concentrated Solar Power Systems

A new eutectic chloride molten salt, MgCl 2 -KCl-NaCl (wt% 45.98–38.91–15.11), has been recognized as one of the most promising high-temperature heat transfer fluids (HTF) for both heat transfer and thermal storage for the third-generation concentrated solar power (CSP) systems. For the first time, some essential thermophysical properties of this eutectic chloride molten salt needed for basic heat transfer and energy storage analysis in the application of concentrating solar power systems have been experimentally tested and provided as functions of temperature in the range from 450 °C to 700 °C. The studied properties include heat capacity, melting point, heat of fusion, viscosity, vapor pressure, density, and thermal conductivity. The property equations provide essential database for engineers to use to calculate convective heat transfer in concentrated solar receivers, heat exchangers, and thermal storage for concentrated solar power plants.

14 SOLAR ENERGY↗
DOE OSTI2014

WE-G-BRE-06: New Potential for Enhancing External Beam Radiotherapy for Lung Cancer Using FDA-Approved Concentrations of Cisplatin Or Carboplatin Nanoparticles Administered Via Inhalation

Purpose: This study investigates, for the first time, the dose enhancement to lung tumors due to cisplatin nanoparticles (CNPs) and carboplatin nanoparticles (CBNPs) administered via inhalation route (IR) during external beam radiotherapy. Methods: Using Monte Carlo generated 6 MV energy fluence spectra, a previously employed analytic method was used to estimate dose enhancement to lung tumor due to radiation-induced photoelectrons from CNPs administered via IR in comparison to intravenous (IV) administration. Previous studies have indicated about 5% of FDA-approved cisplatin concentrations reach the lung tumor via IV. Meanwhile recent experimental studies indicate that 3.5–14.6 times higher concentrations of CNPs can reach the lung tumors by IR compared to IV. Taking these into account, the dose enhancement factor (DEF) defined as the ratio of the dose with and without CNPs was calculated for field size of 10 cm × 10 cm (sweeping gap), for a range of tumor depths and tumor sizes. Similar calculations were done for CBNPs. Results: For IR with 3.5 times higher concentrations than IV, and 2 cm diameter tumor, clinically significant DEF values of 1.19–1.30 were obtained for CNPs at 3–10 cm depth, respectively, in comparison to 1.06–1.09 for IV. For CBNPs, DEF values of 1.26–1.41 were obtained in comparison to 1.07–1.12 for IV. For IR with 14.6 times higher concentrations, higher DEF values were obtained e.g. 1.81–2.27 for CNPs. DEF increased with increasing field size or decreasing tumor size. Conclusions: Our preliminary results indicate that major dose enhancement to lung tumors can be achieved using CNPs/CBNPs administered via IR, in contrast to IV administration during external beam radiotherapy. These findings highlight a potential new approach for radiation boosting to lung tumors using CNPs/CBNPs administered via IR. This would, especially, be applicable during concomitant chemoradiotherapy, potentially allowing for dose enhancement while minimizing normal tissue toxicities.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Determining the Concentration of Free Electrons in n-InSb from Far-Infrared Reflectance Spectra with Allowance for Plasmon–Phonon Coupling

Contactless nondestructive testing is a means for determining the concentration of free electrons N in indium antimonide (InSb) samples from far-infrared reflectance spectra recorded at room temperature. A computer program capable of determining the characteristic wave number from the Kramers–Kronig relation is developed. The calculated calibration dependence makes it possible to determine the electron concentration from the known characteristic wave number. It is shown that this dependence is described by a cubic polynomial. In the calculations, the energy dependence of the electron effective mass is taken into account. It is established that, in determining the electron concentration, account must be taken of plasmon–phonon coupling, specifically at N ≤ 5 × 10{sup 17} cm{sup –3}. The systematic error introduced into the determination of N by disregard of plasmon–phonon coupling is estimated. The software elaborated here makes it possible to calculate the electron concentration N from experimental reflectance spectra and to store and process the results. The software is tested by the example of the reflectance spectrum of heavily doped n-InSb.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Highly Concentrated Electrolytes: Electrochemical and Physicochemical Characteristics of LiPF 6 in Propylene Carbonate Solutions

Highly concentrated electrolytes (HCEs) based on LiPF 6 in propylene carbonate (PC) have been examined as lithium-ion battery electrolytes. These HCEs have lower ionic conductivities and higher viscosities than ethylene carbonate (EC) electrolytes with 1.2 M LiPF 6 , but they have higher Li + ion transference numbers. Electrochemical cycling behaviour of LiNi 0.8 Co 0.015 Al 0.05 O 2 //graphite cells with 3.2 M LiPF 6 in PC resembles that of cells with EC-based electrolytes; the HCE cells have higher impedance, which can be lowered by increasing test temperature. By employing Raman and infrared spectroscopy, combined with density functional theory and ab initio molecular dynamics simulations, we reveal that the Li + solvation structure and speciation are key factors that determine cell performance. Two distinct regimes are observed as a function of salt concentration—in the conventional regime, the solvation number (SN) is mostly constant, while in the HCE regime it decreases linearly. Graphite exfoliation is suppressed only at very high salt concentrations ( > 2.4 M), where [ PC ] free /[Li + ] < 1 and P F 6 − f r e e > P C f r e e . Results from the Advanced Electrolyte Model indicate that Li + desolvation improves at higher LiPF 6 concentrations, thereby mitigating PC co-intercalation into the graphite. However, Li + ion transport is hindered in the HCEs, which increases impedance at both the oxide-positive and graphite-negative electrodes.

25 ENERGY STORAGE↗
DOE OSTI2022

Progress Towards Extended Cycle Life Si-based Anodes: Investigation of Fluorinated Local High Concentration Electrolytes

Silicon (Si) anodes are promising candidates for Li-ion batteries due to their high specific capacity and low operating potential. Implementation has been challenged by the significant Si volume changes during (de)lithiation and associated growth/regrowth of the solid electrolyte interphase (SEI). In this report, fluorinated local high concentration electrolytes (FLHCEs) were designed such that each component of the electrolyte (solvent, salt, diluent) is fluorinated to modify the chemistry and stabilize the SEI of high (30%) silicon content anodes. FLHCEs were formulated to probe the electrolyte salt concentration and ratio of the fluorinated carbonate solvents to a hydrofluoroether diluent. Higher salt concentrations led to higher viscosities, conductivities, and contact angles on polyethylene separators. Electrochemical cycling of Si-graphite/NMC622 pouch cells using the FLHCEs delivered up to 67% capacity retention after 100 cycles at a C/3 rate. Post-cycling X-ray photoelectron spectroscopy (XPS) analyses of the Si-graphite anodes indicated the FLHCEs formed a LiF rich solid electrolyte interphase (SEI). The findings show that the fluorinated local high concentration electrolytes contribute to stabilizing the Si-graphite electrode over extended cycling.

36 MATERIALS SCIENCE↗