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At least 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Measurement of U 238 ( n , n ' γ ) cross section data and their impact on reaction models

A better knowledge of (n,xn) reaction cross sections is important for both reaction modeling and energy applications. This article focuses on inelastic scattering of neutrons off 238 U for which improvements are needed to better constrain evaluations and solve inconsistencies in nuclear power reactor calculations. A new precise measurement of (n,xnγ) reaction cross sections on 238 U has been performed at the GELINA (Geel Electron LINear Accelerator) neutron facility operated by EC-JRC-Geel (Belgium) with the GRAPhEME (GeRmanium array for Actinides PrEcise MEasurements) setup. The prompt γ-ray spectroscopy method coupled to time-of-flight measurements is used to extract (n,xnγ) cross section values which can be further combined to infer the total neutron inelastic scattering cross section. Cross section data for 18 γ transitions (five never measured before) are presented and compared to the data in the literature. Here, emphasis is especially given to the uncertainty determination to produce partial cross section data as accurate as possible. Due to intrinsic limitations of the experimental method, the use of additional nuclear structure information coupled with theoretical modeling is required to determine the total (n, n') cross section over the whole neutron energy range. We have investigated modeling aspects of the 238 U(n,n'γ) cross sections related to the description of compound nucleus and preequilibirum mechanisms as well as the discrete part of nuclear structure. Through comparison between experimental and calculated (n,n'γ) cross sections, we pinpoint inaccuracies in the description of specific reaction mechanisms and challenge recently implemented models. This helps improving the whole modeling of the (n, n') reaction.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

BaCu 4/3 Si 2/3 P 2 and BaCu 2–( x + y ) Zn x Si y P 2 : Expanding the Semiconducting Landscape in the ThCr 2 Si 2 -Type Family

ThCr 2 Si 2 -type layered materials are a large family of compounds with applications ranging from thermoelectricity to magnetism, with the vast majority of the members exhibiting metallic behavior. Here, in this study, we synthesized a new group of materials with Cu-Si and Cu-Zn-Si square nets with the general formula BaCu 1.33 Si 0.67 P 2 and BaCu 2–(x+y) Zn x Si y P 2 (0 ≤ x ≤ 0.9; 0.3 ≤ y ≤ 0.7). Several synthesized compounds are charge-balanced semiconductors, which are rare in the ThCr 2 Si 2 family. All the reported compounds crystallize in the ThCr 2 Si 2 -type tetragonal I4/mmm space group, with Cu/Zn/Si jointly occupying the same 4d crystallographic site. In the Zn-free composition, BaCu 1.33 Si 0.67 P 2 , Ba, and P each occupy a single crystallographic site. The introduction of Zn results in the expansion of the unit cell and splitting the Ba atomic sites along the [001] direction. Such structural displacement of the Ba atoms was confirmed by the heat capacity measurements. Band structure and density-of-states calculations on ordered hypothetical structural models reveal either a small bandgap (∼0.2 eV) or semimetallic band structures. The compounds reported here exhibit high Seebeck coefficients and ultralow thermal conductivity, making them promising candidates for the development of thermoelectric materials.

crystal structure↗
DOE OSTI2025

Implementation and evaluation of multi-dual mode counter-current chromatography in the CUP Modeler software

Counter-current chromatography (CCC) is a separation technique that utilizes immiscible solvent pairs as stationary and mobile phases, which imparts numerous benefits compared to solid-liquid chromatography including the ability to treat either the more-dense or less-dense solvent layer as the mobile phase. Multi-dual mode (MDM) is a CCC elution mode capable of improving the separation of closely eluting compounds by alternating upper- and lower-layer solvent flows in opposing directions within the same separation. While some effort has been made to model MDM, implementation of these models in experimental design has yet to be widely adopted. Accordingly, we further developed our previously published cell utilized partitioning (CUP) model to include MDM predictions with CCC and packaged the full suite of CUP modeling capabilities into a user-friendly, open-source tool called the CUP Modeler. The mathematical model for MDM CCC was derived and validated with experimental separation of ethyl guaiacol (EG) and ethyl phenol (EP), two compounds that co-elute in our previously demonstrated reductive catalytic fractionation (RCF) lignin monomer isolation method. The developed MDM model provided insights into the effect of multiple operating parameters - including stationary phase retention, flow rate, column efficiency, feed concentration ratio, selectivity factor, and solute distribution ratios - on the separation yields, productivity, and purities. Our model agreed with prevailing understanding of MDM but also revealed new insights including that the ideal distribution ratios for co-eluting solutes to be separated by MDM is between 1.1 and 1.5, with the lower value ideally close to 1.25. Overall, this work provides fundamental insights for MDM process design and enables broader adoption of general liquid-liquid chromatography with a new, open-source user-friendly interface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2021

Dealing with Ion LET Uncertainties: An Application of Generalized Linear Models

Although most SEE rate estimation methods presume a fit to SEE cross section vs. LET, fitting SEE data is challenging because the data are not compatible with the assumptions of many common fitting techniques (e.g. linear regression. The difficulty of fitting such data is compounded when the LET of the ion responsible for an SEE is uncertain. We modify a Generalized Linear Model SEE data fitting methodology to accommodate uncertain LET and apply the method to the problem of backside heavy-ion SEE testing to demonstrate the utility of the method, explore the dependence of systematic errors that arise from improper treatment of LET uncertainty and develop guidelines for minimizing such systematic errors when proper treatment is not possible. Additional applications are suggested and assessed for suitability of treatment by the model.

Single-event effects↗
DOE OSTI2022

High-Accuracy Semiempirical Quantum Models Based on a Minimal Training Set

A great need exists for computationally efficient quantum simulation approaches that can achieve an accuracy similar to high-level theories at a fraction of the computational cost. In this regard, we have leveraged a machine-learned interaction potential based on Chebyshev polynomials to improve density functional tight binding (DFTB) models for organic materials. The benefit of our approach is two-fold: (1) many-body interactions can be corrected for in a systematic and rapidly tunable process, and (2) high-level quantum accuracy for a broad range of compounds can be achieved with ~0.3% of data required for one advanced deep learning potential. Our model exhibits both transferability and extensibility through comparison to quantum chemical results for organic clusters, solid carbon phases, and molecular crystal phase stability rankings. Overall, our efforts thus allow for high-throughput physical and chemical predictions with up to coupled-cluster accuracy for systems that are computationally intractable with standard approaches.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Decomposing a Compound Flood Event in an Urban Pacific Northwest Estuary: Primary Drivers and Projections for the Future

The Duwamish River Estuary (DRE) of Washington is prone to compound flooding during atmospheric river (AR) events. The processes contributing to such flooding (coastal and fluvial) have remained opaque to municipalities that are increasingly impacted. Here, we conduct a suite of coupled atmosphere-hydrology-ocean model simulations with varying forcing combinations (tide, surge, and/or river discharge) to identify the primary drivers of compound flooding during a recent AR event. We also test year 2,100 climate forcing to project how flooding and drivers may change in the future for the same event. We identify a clear distinction between dynamics in the downstream, engineered portion of the DRE compared to the upstream, “natural” river. Downstream, tides dominate water levels but contributions from storm surge and nonlinear tide-surge interaction elevate tide-only high waters from no flooding to major flooding. Upstream, total water levels during the event are ∼6 cm higher than downstream due to an increasing influence of river discharge over surge and tides. Notably, nonlinear surge-river and tide-river interactions act to reduce upstream water levels up to 50% compared to estimates which linearly sum tides, surge, and river, likely reducing flood vulnerability. Under two future climate scenarios: one with only sea level rise (SLR) and another with SLR plus atmospheric warming, we find little change in mechanism contributions to water levels. Expanded flooding in both cases is largely due to SLR, as a ∼50% increase to river discharge under the warming scenario has no impact downstream and marginally increases (∼3 cm) water level upstream.

atmospheric river↗
NASA NTRS2017

Progress Report on the Spacecraft Atmosphere Monitor’s Development Model

The Spacecraft Atmosphere Monitor (S.A.M.) is a miniature gas chromatograph (GC) mass spectrometer (MS) intended for assessing trace volatile organic compounds and the major constituents in the atmosphere of present (the International Space Station) and future crewed spacecraft. As such, S.A.M. will continuously sample concentrations of major air constituents (CH4, H2O, N2, O2, and CO2) and report results in two-second intervals. The S.A.M. is a technology demonstration planned to launch in 2018 and we report here on recent developments taking place in building a testbed and development model of the instrument. The S.A.M. is mechanically designed to operate under hi-G loads present during launch events and can operate at sub-atmospheric pressures relevant to extra-vehicular activities. Total instrument mass is projected at 9.5 kg with power consumption estimated at 35 W. The S.A.M. instrument will provide on-demand reporting on trace volatile organic compounds (VOC) at ppm to ppb levels of 40+ species relevant for astronaut health.

Darrach, M.↗
DOE OSTI2022

Competitive Metabolism of Polycyclic Aromatic Hydrocarbons (PAHs): An Assessment Using In Vitro Metabolism and Physiologically Based Pharmacokinetic (PBPK) Modeling

Humans are routinely exposed to complex mixtures such as polycyclic aromatic hydrocarbons (PAHs) rather than to single compounds, as are often assessed for hazards. Cytochrome P450 enzymes (CYPs) metabolize PAHs, and multiple PAHs found in mixtures can compete as substrates for individual CYPs (e.g., CYP1A1, CYP1B1, etc.). The objective of this study was to assess competitive inhibition of metabolism of PAH mixtures in humans and evaluate a key assumption of the Relative Potency Factor approach that common human exposures will not cause interactions among mixture components. To test this objective, we co-incubated binary mixtures of benzo[a]pyrene (BaP) and dibenzo[def,p]chrysene (DBC) in human hepatic microsomes and measured rates of enzymatic BaP and DBC disappearance. We observed competitive inhibition of BaP and DBC metabolism and measured inhibition coefficients (K i ), observing that BaP inhibited DBC metabolism more potently than DBC inhibited BaP metabolism (0.061 vs. 0.44 µM K i , respectively). We developed a physiologically based pharmacokinetic (PBPK) interaction model by integrating PBPK models of DBC and BaP and incorporating measured metabolism inhibition coefficients. The PBPK model predicts significant increases in BaP and DBC concentrations in blood AUCs following high oral doses of PAHs (≥100 mg), five orders of magnitude higher than typical human exposures. We also measured inhibition coefficients of Supermix-10, a mixture of the most abundant PAHs measured at the Portland Harbor Superfund Site, on BaP and DBC metabolism. We observed similar potencies of inhibition coefficients of Supermix-10 compared to BaP and DBC. Overall, results of this study demonstrate that these PAHs compete for the same enzymes and, at high doses, inhibit metabolism and alter internal dosimetry of exposed PAHs. This approach predicts that BaP and DBC exposures required to observe metabolic interaction are much higher than typical human exposures, consistent with assumptions used when applying the Relative Potency Factor approach for PAH mixture risk assessment.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2004

Ozone Measurements and a 3D Chemical Transport Model

We have used our three-dimensional chemical transport model (CTM) to calculate the expected reponse of stratospheric composition over the past 30 years to forcing by chlorine and bromine compounds, solar ultraviolet, and volcanic aerosols. The CTM uses off-line winds and temperatures fiom a 50-year run of the finite volume general circulation model (FVGCM). We compare the total column ozone and the ozone profile fiom the CTM output to a variety of data sources. These include a merged total ozone data set from TOMS and SBUV using the new version 8 algorithm. Total ozone fiom the CTM are compared to ground-station measurements of total ozone at specific locations. Ozone profiles are compared to satellite meausrements fiom SBUV, SAGE, and HALOE. Profiles are also compared to ozonesondes over several locations. The results of the comparisons are quantified by using a time-series statistical analysis to determine trends, solar cycle, and volcanic reponse in both the model and in the data. Initial results indicate that the model responds to forcings in a way that is similar to the observed atmospheric response. The model does seem to be more sensitive to the chlorine and bromine perturbation ihan is the data. Further details and comparisons wiii be discussed.

Stolarski, Richard S.↗
DOE OSTI2025

Formation of late-generation atmospheric compounds inhibited by rapid deposition

Reactive organic carbon species are important fuel for atmospheric chemical reactions, including the formation of secondary organic aerosol. However, in parallel to atmospheric oxidation processes, deposition can remove compounds from the atmosphere and impact downstream environments. To understand the impact of deposition on atmospheric oxidation, we present a framework for predicting and visualizing the fate of a molecule on the basis of the physicochemical properties of compounds (Henry’s law constant, vapour pressure and reaction rate constants), which are used to estimate timescales for oxidation and deposition. Further, by implementing our deposition rates in chemical models, we show that deposition substantially suppresses atmospheric reactivity and aerosol formation by removing early-generation products and preventing the formation of large fractions (up to 90%) of downstream, late-generation compounds. Deposition is frequently missing in the laboratory experiments and detailed chemical modelling, which probably biases our understanding of atmospheric composition.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2004

Discovering Planetary Nebula Geometries: Explorations with a Hierarchy of Models

Astronomical objects known as planetary nebulae (PNe) consist of a shell of gas expelled by an aging medium-sized star as it makes its transition from a red giant to a white dwarf. In many cases this gas shell can be approximately described as a prolate ellipsoid. Knowledge of the physics of ionization processes in this gaseous shell enables us to construct a model in three dimensions (3D) called the Ionization-Bounded Prolate Ellipsoidal Shell model (IBPES model). Using this model we can generate synthetic nebular images, which can be used in conjunction with Hubble Space Telescope (HST) images of actual PNe to perform Bayesian model estimation. Since the IBPES model is characterized by thirteen parameters, model estimation requires the search of a 13-dimensional parameter space. The 'curse of dimensionality,' compounded by a computationally intense forward problem, makes forward searches extremely time-consuming and frequently causes them to become trapped in local solutions. We find that both the speed and of the search can be improved by judiciously reducing the dimensionality of the search space. Our basic approach employs a hierarchy of models of increasing complexity that converges to the IBPES model. Earlier studies establish that a hierarchical sequence converges more quickly, and to a better solution, than a search relying only on the most complex model. Here we report results for a hierarchy of five models. The first three models treat the nebula as a 2D image, while the last two models explore its characteristics as a 3D object and enable us to characterize the physics of the nebula. This five-model hierarchy is applied to HST images of ellipsoidal PNe to estimate their geometric properties and gas density profiles.

Huyser, Karen A.↗
DOE OSTI2023

Simulating organic aerosol in Delhi with WRF-Chem using the volatility-basis-set approach: exploring model uncertainty with a Gaussian process emulator

The nature and origin of organic aerosol in the atmosphere remain unclear. The gas–particle partitioning of semi-volatile organic compounds (SVOCs) that constitute primary organic aerosols (POAs) and the multigenerational chemical aging of SVOCs are particularly poorly understood. The volatility basis set (VBS) approach, implemented in air quality models such as WRF-Chem (Weather Research and Forecasting model with Chemistry), can be a useful tool to describe emissions of POA and its chemical evolution. However, the evaluation of model uncertainty and the optimal model parameterization may be expensive to probe using only WRF-Chem simulations. Gaussian process emulators, trained on simulations from relatively few WRF-Chem simulations, are capable of reproducing model results and estimating the sources of model uncertainty within a defined range of model parameters. In this study, a WRF-Chem VBS parameterization is proposed; we then generate a perturbed parameter ensemble of 111 model runs, perturbing 10 parameters of the WRF-Chem model relating to organic aerosol emissions and the VBS oxidation reactions. This allowed us to cover the model's uncertainty space and to compare outputs from each run to aerosol mass spectrometer observations of organic aerosol concentrations and O:C ratios measured in New Delhi, India. The simulations spanned the organic aerosol concentrations measured with the aerosol mass spectrometer (AMS). However, they also highlighted potential structural errors in the model that may be related to unsuitable diurnal cycles in the emissions and/or failure to adequately represent the dynamics of the planetary boundary layer. While the structural errors prevented us from clearly identifying an optimized VBS approach in WRF-Chem, we were able to apply the emulator in the following two periods: the full period (1–29 May) and a subperiod period of 14:00–16:00 h LT (local time) on 1–29 May. The combination of emulator analysis and model evaluation metrics allowed us to identify plausible parameter combinations for the analyzed periods. We demonstrate that the methodology presented in this study can be used to determine the model uncertainty and to identify the appropriate parameter combination for the VBS approach and hence to provide valuable information to improve our understanding of OA production.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1985

Application of a computable model of human spatial vision to phase discrimination

A computable model of human spatial vision is used to make predictions for phase-discrimination experiments. This model is being developed to deal with a broad range of problems in vision and was not specifically formulated to deal with phase discrimination. In the model, cross-correlation of the stimuli with an array of sensors produces feature vectors that are operated on by a position-uncertain ideal observer to simulate detection and discrimination experiments. In this report, the stimuli are compound sinusoidal gratings composed of a fundamental and a higher-frequency component added in various phases. Model predictions are compared with three key results from the literature: (1) the effect of the contrast of the fundamental on phase discrimination, (2) threshold phase difference as a function of the fundamental frequency, and (3) the contrast required for phase discrimination as a function of the frequency ratio of the two grating components. In the first two cases, the predictions capture the main features of the data, although quantitative discrepancies remain. In the third case, the model fails, and this failure suggests additional restrictions on the combination of information across sensors.

Nielsen, K. R. K.↗
NASA NTRS2020

Carbon isotope evidence for the substrates and mechanisms of prebiotic synthesis in the early solar system

Meteorites contain prebiotic, bio-relevant organic compounds including amino acids. Their syntheses could result from diverse sources and mechanisms and provide a window on the conditions and materials present in the early solar system. Here we constrain alanine’s synthetic history in the Murchison meteorite using site-specific 13C/12C measurements, reported relative to the VPDB standard. The δ13CVPDB values of −29 ± 10‰, 142 ± 20‰, and −36 ± 20‰ for the carboxyl, amine-bound, and methyl carbons, respectively, are consistent with Strecker synthesis of interstellar-medium-derived aldehydes, ammonia, and low-δ13C nebular or interstellar-medium-derived CN. We report experimentally measured isotope effects associated with Strecker synthesis, and use them to constrain the δ13C values of the alanine precursors, which we then use to construct a model that predicts the molecular-average δ13C values of 19 other organic compounds of prebiotic significance found in Murchison if they were made by our proposed synthetic network. Most of these predictions agree with previous measurements, suggesting that interstellar-medium-derived aldehydes and nebular and/or pre-solar CN could have served as substrates for synthesis of a wide range of prebiotic compounds in the early solar system.

L.Chimiak↗
NASA NTRS1979

The solubility of olivine in basaltic liquids - An ionic model

A model is presented which enables the temperature at which olivine is in equilibrium with any alkali-depleted basaltic compound to be calculated to within + or - 30 C. It is noted that the error increases substantially when applied to terrestrial basalts which contain several weight percent alkalis. In addition the model predicts and quantifies the reduced activity of SiO4(4-) monomers due to increasing SiO2 concentrations in the melt. It is shown that the coordination of alumina in melts which precipitate olivine only appears to be dominantly octahedral, while titanium acts as a polmerizing agent by interconnecting previously isolated SiO4(4-) monomers. It is concluded that the model is sufficiently sensitive to show that there are small repulsive forces between Mg(2+) and calcium ions which are in association with normative diopside in the melt.

Herzberg, C. T.↗
NASA NTRS1991

Coupled bipolarons and optical phonons as a model for high-Tc superconductors

The coherence length of the new high-temperature superconductors reaches a small value which is comparable to the dimensions of the unit cell of the compound. This means that a pair consists of two holes occupying the same site or two adjacent sites. Such a situation is described by a model of the local-pairs (bipolarons). The origin of local-pairs may come not only from strong enough electron or hole-phonon interaction but also from other interactions. Independent of the specific nature of such local-pairs, they can undergo a Bose-like condensation to the superconducting state at a critical temperature which is usually much lower than the temperature of the pair formation. An interplay of ferroelectric and superconducting properties is considered within the model of hole-like local-pairs interacting with optical phonons. Therefore, researchers extend the usual local-pair Hamiltonian by including a direct interaction between the local-pairs and the optical phonons. These optical phonons are known to play an important role in the ferroelectric transition and they transform into an additional pseudo-acoustic branch at the ferroelectric critical temperature. (This is associated with nonzero electric polarization due to the existence of two separate lattices composed of negative and positive ions, respectively.)

Kasperczyk, J.↗
NASA NTRSDate not supplied

Potential Impacts of Climate Change on Future Transboundary Water Conflicts in the Middle East

We analyzed the latest climate model projections (CMIP6) of precipitation and temperature for the very high emissions scenario, SSP5-8.5, to detect potential future changes in the Middle East. A baseline period (1981-2010) was compared with the middle (2040-2069) and end (2070-2099) of the 21st century. The Tigris-Euphrates headwaters was identified as the hotspot of future compound effects of climate change in the region. In particular, the Southeastern Anatolia Project (in Turkish, GAP) region is likely to see the most dramatic compound changes of any area in the Middle East. That assessment was based on the model projections that showed rapid warming, increased interannual precipitation variability, and decreased precipitation all coinciding in an area of massive irrigation development and known transboundary water tension. It is likely that GAP would exacerbate environmental, agricultural, water conflict, and public health issues in the region, therefore its adverse impacts might outnumber its benefits in coming decades. This study attempts to warn decision-makers of the urgent need to integrate these trends to water resource planning and international negotiations.

Middle East↗
DOE OSTI2023

Modeling the Water Systems of the Western US to Support Climate‐Resilient Electricity System Planning

Abstract Electricity and water systems in the Western US (WUS) are closely connected, with hydropower comprising 20% of total annual WUS generation, and electricity related to water comprising about 7% of total WUS electricity use. Because of these interdependencies, the threat of climate change to WUS resources will likely have compounding electricity impacts on the Western Interconnect grid. This study describes a WUS‐wide water system model with a particular emphasis on estimating climate impacts on hydropower generation and water‐related electricity use, which can be linked with a grid expansion model to support climate‐resilient electricity planning. The water system model combines climatically‐driven physical hydrology and management of both water supply and demand allocation, and is applied to an ensemble of 15 climate scenarios out to 2050. Model results show decreasing streamflow in key basins of the WUS under most scenarios. Annual water‐related electricity use increases up to 4%, and by up to 6% during the summer months, driven by growing agricultural demands met increasingly through a shift toward energy‐intensive groundwater to replace declining surface water. Total annual hydropower generation changes by +5% to −20% by mid‐century but declines in most scenarios, with decreases in summer generation by up to nearly −30%. Water‐related electricity use increases tend to coincide with hydropower generation declines, annually and seasonally, demonstrating the importance of concurrently evaluating the climate signal on both water‐for‐energy and energy‐for‐water to inform planning for grid reliability and decarbonization goals.

13 HYDRO ENERGY↗