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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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Uranyl uptake into metal–organic frameworks: a detailed X-ray structural analysis

Metal–organic frameworks (MOF) are a subclass of porous framework materials that have been used for a wide variety of applications in sensing, catalysis, and remediation. Among these myriad applications is their remarkable ability to capture substances in a variety of environments ranging from benign to extreme. Among the most common and problematic substances found throughout the world's oceans and water supplies is [UO 2 ] 2+ , a common mobile ion of uranium, which is found both naturally and as a result of anthropogenic activities, leading to problematic environmental contamination. While some MOFs possess high capability for the uptake of [UO 2 ] 2+ , many more of the thousands of MOFs and their modifications that have been produced over the years have yet to be studied for their ability to uptake [UO 2 ] 2+ . However, studying the thousands of MOFs and their modifications presents an incredibly difficult task. As such, a way to narrow down the numbers seems imperative. In this work, we evaluate the binding behaviors as well as identify the specific binding sites of [UO 2 ] 2+ incorporated into six different Zr MOFs to elucidate specific features that improve [UO 2 ] 2+ uptake. In doing so, we also present a method for the determination and verification of these binding sites by Anomalous wide-angle X-ray scattering, X-ray fluorescence, and X-ray absorption spectroscopy. This research not only presents a way for future research into the uptake of [UO 2 ] 2+ into MOFs to be conducted but also a means to evaluate MOFs more generally for the uptake of other compounds to be applied for environmental remediation and improvement of ecosystems globally.

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

Microscopic Understanding of the Effects of Impurities in Low RRR SRF Cavities

The SRF community has shown that introducing certain impurities into high-purity niobium can improve quality factors and accelerating gradients. We question why some impurities improve RF performance while others hinder it. The purpose of this study is to characterize the impurities of niobium coupons with a low residual resistance ratio (RRR) and correlate these impurities with the RF performance of low RRR cavities so that the mechanism of impurity-based improvements can be better understood and improved upon. The combination of RF testing, temperature mapping, frequency vs temperature analysis, and materials studies reveals a microscopic picture of why low RRR cavities experience low BCS resistance behavior more prominently than their high RRR counterparts. We evaluate how differences in the mean free path, grain structure, and impurity profile affect RF performance. The results of this study have the potential to unlock a new understanding on SRF materials and enable the next generation of high Q/high gradient surface treatments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

In Silico Versus In Situ: The Challenging Landscape of Nuclear Criticality Safety Training

Nuclear criticality safety grew out of the ranks of experimentalists studying the physics of chain-reacting systems at critical experiment facilities. Consequently, critical experiment facilities provide the best forum for conducting training in nuclear criticality safety. As the nuclear renaissance gains traction, there is an increased demand to train personnel in nuclear criticality safety (NCS). Strides have been made in both on-line and virtual reality based NCS training. While these are perhaps a necessary component of NCS training, hands-on training at critical experiments facilities remains the most effective means of developing competency for fissionable material handlers, managers of fissionable material operations, criticality safety analysts, and experimentalists. This paper explores the challenges of developing and maintaining workforce competency in nuclear criticality safety to support safe and efficient fissionable material operations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Modeling of Cube Array Roughness: RANS, Large Eddy Simulation, and Direct Numerical Simulation

Abstract Flow over arrays of cubes is an extensively studied model problem for rough wall turbulent boundary layers. While considerable research has been performed in computationally investigating these topologies using direct numerical simulation (DNS) and large eddy simulation (LES), the ability of sublayer-resolved Reynolds-averaged Navier–Stokes (RANS) to predict the bulk flow phenomena of these systems is relatively unexplored, especially at low and high packing densities. Here, RANS simulations are conducted on six different packing densities of cubes in aligned and staggered configurations. The packing densities investigated span from what would classically be defined as isolated, up to those in the d-type roughness regime, filling in the gap in the present literature. Three different sublayer-resolved turbulence closure models were tested for each case: a low Reynolds number k–ϵ model, the Menter k–ω SST model, and a full Reynolds stress model. Comparisons of the velocity fields, secondary flow features, and drag coefficients are made between the RANS results and existing LES and DNS results. There is a significant degree of variability in the performance of the various RANS models across all comparison metrics. However, the Reynolds stress model demonstrated the best accuracy in terms of the mean velocity profile as well as drag partition across the range of packing densities.

Engineering↗
DOE OSTI2021

Post-landing major element quantification using SuperCam laser induced breakdown spectroscopy

The SuperCam instrument on the Perseverance Mars 2020 rover uses a pulsed 1064 nm laser to ablate targets at a distance and conduct laser induced breakdown spectroscopy (LIBS) by analyzing the light from the resulting plasma. SuperCam LIBS spectra are preprocessed to remove ambient light, noise, and the continuum signal present in LIBS observations. Prior to quantification, spectra are masked to remove noisier spectrometer regions and spectra are normalized to minimize signal fluctuations and effects of target distance. In some cases, the spectra are also standardized or binned prior to quantification. To determine quantitative elemental compositions of diverse geologic materials at Jezero crater, Mars, we use a suite of 1198 laboratory spectra of 334 well-characterized reference samples. The samples were selected to span a wide range of compositions and include typical silicate rocks, pure minerals (e.g., silicates, sulfates, carbonates, oxides), more unusual compositions (e.g., Mn ore and sodalite), and replicates of the sintered SuperCam calibration targets (SCCTs) onboard the rover. For each major element (SiO 2 , TiO 2 , Al 2 O 3 , FeO T , MgO, CaO, Na 2 O, K 2 O), the database was subdivided into five “folds” with similar distributions of the element of interest. One fold was held out as an independent test set, and the remaining four folds were used to optimize multivariate regression models relating the spectrum to the composition. We considered a variety of models, and selected several for further investigation for each element, based primarily on the root mean squared error of prediction (RMSEP) on the test set, when analyzed at 3 m. In cases with several models of comparable performance at 3 m, we incorporated the SCCT performance at different distances to choose the preferred model. Shortly after landing on Mars and collecting initial spectra of geologic targets, we selected one model per element. Subsequently, with additional data from geologic targets, some models were revised to ensure results that are more consistent with geochemical constraints. The calibration discussed here is a snapshot of an ongoing effort to deliver the most accurate chemical compositions with SuperCam LIBS.

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

Accurate Prediction of Adiabatic Ionization Potentials of Organic Molecules using Quantum Chemistry Assisted Machine Learning

In previous work (Dandu et al., J. Phys. Chem. A, 2022, 126, 4528–4536), we were successful in predicting accurate atomization energies of organic molecules using machine learning (ML) models, obtaining an accuracy as low as 0.1 kcal/mol compared to the G4MP2 method. In this work, we extend the use of these ML models to adiabatic ionization potentials on data sets of energies generated using quantum chemical calculations. Atomic specific corrections that were found to improve atomization energies from quantum chemical calculations have also been used in this study to improve ionization potentials. Here, the quantum chemical calculations were performed on 3405 molecules containing eight or fewer non-hydrogen atoms derived from the QM9 data set, using the B3LYP functional with the 6–31G(2df,p) basis set for optimization. Low-fidelity IPs for these structures were obtained using two density functional methods: B3LYP/6–31+G(2df,p) and ωB97XD/6–311+G(3df,2p). Highly accurate G4MP2 calculations were performed on these optimized structures to obtain high-fidelity IPs to use in ML models based on the low-fidelity IPs. Our best performing ML methods gave IPs of organic molecules within a mean absolute deviation of 0.035 eV from the G4MP2 IPs for the whole data set. This work demonstrates that ML predictions assisted by quantum chemical calculations can be used to successfully predict IPs of organic molecules for use in high throughput screening.

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

Climate change will affect global water availability through compounding changes in seasonal precipitation and evaporation

Both seasonal and annual mean precipitation and evaporation influence patterns of water availability impacting society and ecosystems. Existing global climate studies rarely consider such patterns from non-parametric statistical standpoint. Here, we employ a non-parametric analysis framework to analyze seasonal hydroclimatic regimes by classifying global land regions into nine regimes using late 20th century precipitation means and seasonality. These regimes are used to assess implications for water availability due to concomitant changes in mean and seasonal precipitation and evaporation changes using CMIP5 model future climate projections. Out of 9 regimes, 4 show increased precipitation variation, while 5 show decreased evaporation variation coupled with increasing mean precipitation and evaporation. Increases in projected seasonal precipitation variation in already highly variable precipitation regimes gives rise to a pattern of “seasonally variable regimes becoming more variable”. Regimes with low seasonality in precipitation, instead, experience increased wet season precipitation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Quantitative Fit Evaluation of N95 Filtering Facepiece Respirators and Coronavirus Inactivation Following Heat Treatment

Abstract Reuse of filtering facepiece respirators (FFRs, commonly referred to as N95s) normally meant for single use has become common in healthcare facilities due to shortages caused by the COVID-19 pandemic. Here, we report that murine hepatitis coronavirus initially seeded on FFR filter material is inactivated (6 order of magnitude reduction as measured by median tissue culture infective dose, TCID50) after dry heating at 75°C for 30 min. We also find that the quantitative fit of FFRs after heat treatment at this temperature, under dry conditions or at 90% relative humidity, is not affected by single or 10 heating cycles. Previous studies have reported that the filtration efficiency of FFRs is not negatively impacted by these heating conditions. These results suggest that thermal inactivation of coronaviruses is a potentially rapid and widely deployable method to reuse N95 FFRs in emergency situations where reusing FFRs is a necessity and broad-spectrum sterilization is unavailable. However, we also observe that a radiative heat source (e.g. an exposed heating element) results in rapid qualitative degradation of the FFR. Finally, we discuss differences in the results reported here and other recent studies investigating heat as a means to recycle FFRs. These differences suggest that while our repeated decontamination cycles do not affect FFR fit, overall wear time and the number of donning/doffing cycles are important factors that likely degrade FFR fit and must be investigated further.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Evaluating Machine Learning-Based MRI Reconstruction Using Digital Image Quality Phantoms

Quantitative and objective evaluation tools are essential for assessing the performance of machine learning (ML)-based magnetic resonance imaging (MRI) reconstruction methods. However, the commonly used fidelity metrics, such as mean squared error (MSE), structural similarity (SSIM), and peak signal-to-noise ratio (PSNR), often fail to capture fundamental and clinically relevant MR image quality aspects. To address this, we propose evaluation of ML-based MRI reconstruction using digital image quality phantoms and automated evaluation methods. Our phantoms are based upon the American College of Radiology (ACR) large physical phantom but created in k-space to simulate their MR images, and they can vary in object size, signal-to-noise ratio, resolution, and image contrast. Our evaluation pipeline incorporates evaluation metrics of geometric accuracy, intensity uniformity, percentage ghosting, sharpness, signal-to-noise ratio, resolution, and low-contrast detectability. We demonstrate the utility of our proposed pipeline by assessing an example ML-based reconstruction model across various training and testing scenarios. The performance results indicate that training data acquired with a lower undersampling factor and coils of larger anatomical coverage yield a better performing model. The comprehensive and standardized pipeline introduced in this study can help to facilitate a better understanding of the performance and guide future development and advancement of ML-based reconstruction algorithms.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Demonstration of thermal limit mean transverse energy from cesium antimonide photocathodes

The mean transverse energy (MTE) of electrons emitted from cathodes is a critical parameter that determines the brightness of electron beams for applications, such as x-ray free electron lasers, particle colliders, and ultrafast electron scattering experiments. Achieving a MTE close to the thermal limit is a key step toward realizing the full potential of electron sources in these applications. Cesium antimonide (Cs 3 Sb) is a technologically important material with a long history of use in photon detection and electron sources. The smallest MTE of electrons photoemitted from Cs 3 Sb has always been appreciably greater than the thermal limit and was attributed to surface non-uniformities. In this work, we present comprehensive measurements of the photoemission electron energy spectra (PEES), quantum efficiency, and MTE from Cs 3 Sb in a wide photoexcitation energy range from 1.5 to 2.3 eV. Our PEES measurements demonstrate a notably low photoemission threshold of around 1.5 eV, which is in contrast with the previously perceived threshold of 1.8–2.0 eV. Moreover, we show that the MTE at this threshold of 1.5 eV nearly converges to the thermal limit at 300 K. At 1.8 eV, the MTE measured is 40 meV, which is comparable to the previously reported value. Here, we conclude that this MTE value at 1.8 eV photon energy is not due to surface roughness effects as previously believed, but is a direct consequence of the excess energy.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Dynamical Correlations and Order in Magic-Angle Twisted Bilayer Graphene

The interplay of dynamical correlations and electronic ordering is pivotal in shaping phase diagrams of correlated quantum materials. In magic-angle twisted bilayer graphene, transport, thermodynamic, and spectroscopic experiments pinpoint a competition between distinct low-energy states with and without electronic order, as well as between localized and delocalized charge carriers. In this study, we utilize dynamical mean-field theory on the topological heavy fermion model of twisted bilayer graphene to investigate the emergence of electronic correlations and long-range order in the absence of strain. We contrast moment formation, Kondo screening, and ordering on a temperature basis and explain the nature of emergent correlated states based on three central phenomena: (i) the formation of local spin and valley isospin moments around 100 K, (ii) the ordering of the local isospin moments around 10 K preempting Kondo screening, and (iii) a cascadic redistribution of charge between localized and delocalized electronic states upon doping. At integer fillings, we find that low-energy spectral weight is depleted in the symmetric phase, while we find insulating states with gaps enhanced by exchange coupling in the zero-strain ordered phases. Doping away from integer filling results in distinct metallic states: a “bad metal” above the ordering temperature, where scattering off the disordered local moments suppresses electronic coherence, and a “good metal” in the ordered states with coherence of quasiparticles facilitated by isospin order. This finding reveals coherence from order as the microscopic mechanism behind the Pomeranchuk effect observed experimentally by Rozen [] and by Saito []. Upon doping, there is a periodic charge reshuffling between localized and delocalized electronic orbitals leading to cascades of doping-induced Lifshitz transitions, local spectral weight redistributions, and periodic variations of the electronic compressibility ranging from nearly incompressible to negative. Our findings highlight the essential role of charge transfer, hybridization, and ordering in shaping the electronic excitations and thermodynamic properties in twisted bilayer graphene and provide a unified understanding of the most puzzling aspects of scanning tunneling spectroscopy, transport, and compressibility experiments. Published by the American Physical Society 2024

Physics↗
DOE OSTI2020

Final Technical Report for DE-FG02-86ER45268

This work addresses several key issues for understanding the unusual superconductivity in IBS, already shown to be technologically useful materials. 1a). Are reactive gasses like fluorine, chlorine, or water vapor behaving simply as electron donors to cause the superconductivity (at T conset =21 K) in undoped IBS like BaFe 2 As 2 ? 1b). Does exposure to fluorine increase T c in electron-doped IBS materials that are underdoped, e. g. Ba(Fe 0.96 Co 0.04 ) 2 As 2 ? 1c). Can fluorine as a reactive electron-donor, with its relatively greater ease of introduction into the lattice, be used as a rapid tool to search for superconductivity in new materials under investigation? Method of investigation: Using electron probe microanalysis, x-ray photoemission spectroscopy, and dynamical mean field theory calculations, we found that fluorine substitutes for As in the BaFe 2 As 2 lattice, and should therefore behave as an electron donor. We will F-dope Ba(Fe 0.96 Co 0.04 ) 2 As 2 and several new compounds under investigation for superconductivity upon doping to determine fluorine’s effect. Potential impact: If – like for fluorine - a brief exposure to hydrogen indeed causes superconductivity to a depth of 10 microns, this technique could be useful in creating long lengths of superconducting tape without the chemical aggressiveness of fluorine. Using the F ion, which substitutes for As - away from the Fe planes, in underdoped IBS like Ba(Fe 0.96 Co 0.04 ) 2 As 2 may form optimally doped IBS with less impurity scattering of the superconducting Fe 3d electrons resulting in improved superconducting properties. Another potential impact is the speed of checking for superconductivity in new materials under investigation for superconductivity upon doping. 2. What are the effects of Be substitution into IBS, beginning with FeSe and its derivatives (FeSe 1-x S x and FeSe 1-x Te x ) and BaFe 2-x Co x As 2 ? Method of investigation: We recently succeeded in adding Be to the FeSe lattice and found, surprisingly, a factor of four improvement of the low temperature residual resistivity ratio, consistent with improved electronic ordering. Using single crystal x-ray diffraction and x-ray dispersive spectroscopy, determine the concentration and location of the Be dopant. Using resistivity, determine if there is improvement in the residual resistivity achieved by Be doping in the FeSe derivatives (using AlCl 3 :KCl flux growth) and Co-doped BaFe 2 As 2 (using self-flux single crystal growth). Measuring resistivity under strain, determine the changes of the nematic susceptibility at the structural ordering transition causes by the increase in electronic order caused by Be doping in FeSe. Potential impact: Further understanding of IBS, including FeSe which - under physical pressure - has a T c increase to 40 K and -prepared as a monolayer - has a T c reported to be over 100 K. 3. In collaboration, prepare light atom compounds involving Be and look for high pressure-induced superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Anisotropic flow and flow fluctuations of identified hadrons in Pb–Pb collisions at $ \sqrt{s_{\textrm{NN}}}$ = 5.02 TeV

The first measurements of elliptic flow of π ± , K ± , p+$\bar{p}$, K$_{S}^{0}$, Λ+$\bar{Λ}$, $\phi$, Ξ – +$\barΞ$ + , and Ω – +$\barΩ$ + using multiparticle cumulants in Pb–Pb collisions at $\sqrt{s_{NN}}$= 5.02 TeV are resented. Results obtained with two- (v 2 {2}) and four-particle cumulants (v 2 {4}) are shown as a function of transverse momentum, p T , for various collision centrality intervals. Combining the data for both v 2 {2} and v 2 {4} also allows us to report the first measurements of the mean elliptic flow, elliptic flow fluctuations, and relative elliptic flow fluctuations for various hadron species. These observables probe the event-by-event eccentricity fluctuations in the initial state and the contributions from the dynamic evolution of the expanding quark–gluon plasma. The characteristic features observed in previous p T -differential anisotropic flow measurements for identified hadrons with two-particle correlations, namely the mass ordering at low p T and the approximate scaling with the number of constituent quarks at intermediate p T , are similarly present in the four-particle correlations and the combinations of v 2 {2} and v 2 {4}. In addition, a particle species dependence of flow fluctuations is observed that could indicate a significant contribution from final state hadronic interactions. The comparison between experimental measurements and CoLBT model calculations, which combine the various physics processes of hydrodynamics, quark coalescence, and jet fragmentation, illustrates their importance over a wide p T range.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

L 98-59: A Benchmark System of Small Planets for Future Atmospheric Characterization

The M3V dwarf star L 98-59 hosts three small (R < 1.6 R {sub ⊕}) planets. The host star is bright (K = 7.1) and nearby (10.6 pc), making the system a prime target for follow-up characterization with the Hubble Space Telescope (HST) and the upcoming James Webb Space Telescope (JWST). Herein, we use simulated transmission spectroscopy to evaluate the detectability of spectral features with HST and JWST assuming diverse atmospheric scenarios (e.g., atmospheres dominated by H{sub 2}, H{sub 2}O, CO{sub 2}, or O{sub 2}). We find that H{sub 2}O and CH{sub 4} present in a low mean molecular weight atmosphere could be detected with HST in one transit for the two outermost planets, while H{sub 2}O in a clear steam atmosphere could be detected in six transits or fewer with HST for all three planets. We predict that observations using JWST/NIRISS would be capable of detecting a clear steam atmosphere in one transit for each planet and H{sub 2}O absorption in a hazy steam atmosphere in two transits or less. In a clear, desiccated atmosphere, O{sub 2} absorption may be detectable for all three planets with NIRISS. If the L 98-59 planets possess a clear, Venus-like atmosphere, NIRSpec could detect CO{sub 2} within 26 transits for each planet, but the presence of H{sub 2}SO{sub 4} clouds would significantly suppress CO{sub 2} absorption. The L 98-59 system is an excellent laboratory for comparative planetary studies of transiting multiplanet systems, and observations of the system via HST and JWST would present a unique opportunity to test the accuracy of the models presented in this study.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Plant invasion impacts on fungal community structure and function depend on soil warming and nitrogen enrichment

The impacts of invasive species on biodiversity may be mitigated or exacerbated by abiotic environmental changes. Invasive plants can restructure soil fungal communities with important implications for native biodiversity and nutrient cycling, yet fungal responses to invasion may depend on numerous anthropogenic stressors. In this study, we experimentally invaded a long-term soil warming and simulated nitrogen deposition experiment with the widespread invasive plant Alliaria petiolata (garlic mustard) and tested the responses of soil fungal communities to invasion, abiotic factors, and their interaction. We focused on the phytotoxic garlic mustard because it suppresses native mycorrhizae across forests of North America. We found that invasion in combination with warming, but not under ambient conditions or elevated nitrogen, significantly reduced soil fungal biomass and ectomycorrhizal relative abundances and increased relative abundances of general soil saprotrophs and fungal genes encoding for hydrolytic enzymes. These results suggest that warming potentially exacerbates fungal responses to plant invasion. Soils collected from uninvaded and invaded plots across eight forests spanning a 4 °C temperature gradient further demonstrated that the magnitude of fungal responses to invasion was positively correlated with mean annual temperature. Our study is one of the first empirical tests to show that the impacts of invasion on fungal communities depends on additional anthropogenic pressures and were greater in concert with warming than under elevated nitrogen or ambient conditions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Long-Range Dipole–Dipole Interactions in a Plasmonic Lattice

Spontaneous emission of quantum emitters can be enhanced by increasing the local density of optical states, whereas engineering dipole-dipole interactions requires modifying the two-point spectral density function. Here, we experimentally demonstrate long-range dipole-dipole interactions (DDIs) mediated by surface lattice resonances in a plasmonic nanoparticle lattice. Using angle-resolved spectral measurements and fluorescence lifetime studies, we show that unique nanophotonic modes mediate long-range DDI between donor and acceptor molecules. We observe significant and persistent DDI strengths for a range of densities that map to similar to 800 nm mean nearest-neighbor separation distance between donor and acceptor dipoles, a factor of similar to 100 larger than free space. Here, our results pave the way to engineer and control long-range DDIs between an ensemble of emitters at room temperature.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Land use-land cover gradient demonstrates the importance of perennial grasslands with intact soils for building soil carbon in the fertile Mollisols of the North Central US

The impact of land use change and agricultural management on the cycling of soil organic carbon (SOC) is not well understood, limiting our ability to manage for, and accurately model, soil carbon changes at both local and regional scales. To address this issue, here we combined long-term soil incubations with acid-hydrolysis and dry combustion to parse total SOC (C t ) into three operationally defined SOC pools (active, slow, and recalcitrant) from 9 long-term sites with varying land uses on current and former tallgrass prairie soil. Land uses represented a gradient of soil disturbance histories including remnant prairie, restored prairie, grazed pasture, annual crop rotations, and continuous maize. Dry combustion was used to estimate total carbon (C t , physical), while acid hydrolysis of both the active (C a ) and slow (C s ) pools was used to estimate a recalcitrant carbon pool (C r , chemical). Non-linear modeling of CO 2 efflux data from the long-term incubations was then used to estimate C a , and the decomposition rates of both C a and C s (k a and k r , biological). The size of the slow pools C s was then defined mathematically as C t- (C a + C r ). Remnant prairie had the highest C t , while cool-season pasture and a 35-y-old restored prairie had higher C t than the other agricultural systems. All agricultural systems, including pasture, had the highest fraction of C t as C r (~50%), whose mean residence time (MRT) in these soils is ≥500 years (Paul et al., 2001a) demonstrating that this fraction persists, while the more labile fractions were lost over the course of a few months (C a ) to a few decades (C s ) as a result of tillage-intensive agriculture. The two- to four-decade MRT time of C s indicated a pool likely to be more responsive to the 20 to 40 years of land-use practices used at some of the sites. The C s pool was largest in the remnant- and 35-y-old prairies indicating significant C accrual and stabilization compared to the agricultural ecosystems. Interestingly, the remnant prairie maintained the highest C a pool as well, demonstrating the strong connection between the quantity of fresh C inputs and the potential for long-term C stabilization and accrual. The accumulation of C in active (≈labile) pools as a first step toward long-term stabilization highlights the tenuous nature of early carbon gains, which can be quickly lost in response to climate change or poor management.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Two-Dimensional Molecular Charge Density Waves in Single-Layer-Thick Islands of a Dirac Fermion System

Charge density waves have been intensely studied in inorganic materials such as transition metal dichalcogenides however its counterpart in organic materials has yet to be explored in detail. Here we report the finding of a robust two dimensional charge density waves in molecular layers formed by α-(BEDT-TTF) 2 -I 3 on a Ag(111) surface. Low temperature scanning tunnelling microscopy images of a multi-layer thick α-(BEDT-TTF) 2 -I 3 on Ag(111) substrate reveal coexistence of 5a0 x 5a0 and √31 a0 x √31 a0 R9° charge density wave patterns commensurate with the underlying molecular lattice at 80 K. Both charge density wave patterns remain in nano-size molecular islands with just a single constituent molecular-layer thickness at 80 K and 5 K. Local tunneling spectroscopy measurements reveal the variation of the gap from 244 meV to 288 meV between the maximum and minimum charge density wave locations. Density functional theory calculations further confirm a vertical positioning of BEDT-TTF molecules in the molecular layer. While the observed charge density wave patterns are stable for the defect sites, they can be reversely switched for one molecular lattice site by means of inelastic tunnelling electron energy transfer with the electron energies exceeding 400 meV using a scanning tunneling microscope manipulation scheme.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗