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Results for “generator parameter estimation”

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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Efficient Signal Processing in BOTDA: Utilizing PCA and PCA-Based Neural Networks for Temperature Monitoring

This work presents a comparative analysis of the various signal processing techniques used in the Brillouin gain spectrum (BGS) peak estimation. Traditional fitting methods such as Lorentzian curve fitting (LCF) are slow and less effective in noisy data. PCA-based methods were tested on the experimental data: A Euclidian distance-based approach, and a probabilistic deep neural network (PDNN) based approach, both using 5 principal components to represent a single BGS. Both methods significantly reduce computational time with respect to LCF, whereas PDNN offers uncertainty insights along with the parameter value. Measuring a range of temperatures, analyzing accuracy, and speed, it can be concluded that PCA trained PDNN outperforms other methods, and appears to be helpful in scenario where large datasets are generated.

Brillouin optical time domain analysis↗
DOE OSTI2022

Measuring the thermal and ionization state of the low- z IGM using likelihood free inference

ABSTRACT We present a new approach to measure the power-law temperature density relationship $T=T_0 (\rho/ \bar{\rho })^{\gamma -1}$ and the UV background photoionization rate $\Gamma _{{{{\rm H\, {\small I}}}}{}}$ of the intergalactic medium (IGM) based on the Voigt profile decomposition of the Ly α forest into a set of discrete absorption lines with Doppler parameter b and the neutral hydrogen column density $N_{\rm H\, {\small I}}$. Previous work demonstrated that the shape of the $b-N_{{{{\rm H\, {\small I}}}}{}}$ distribution is sensitive to the IGM thermal parameters T0 and γ, whereas our new inference algorithm also takes into account the normalization of the distribution, i.e. the line-density dN/dz, and we demonstrate that precise constraints can also be obtained on $\Gamma _{{{{\rm H\, {\small I}}}}{}}$. We use density-estimation likelihood-free inference (DELFI) to emulate the dependence of the $b-N_{{{{\rm H\, {\small I}}}}{}}$ distribution on IGM parameters trained on an ensemble of 624 nyx hydrodynamical simulations at z = 0.1, which we combine with a Gaussian process emulator of the normalization. To demonstrate the efficacy of this approach, we generate hundreds of realizations of realistic mock HST/COS data sets, each comprising 34 quasar sightlines, and forward model the noise and resolution to match the real data. We use this large ensemble of mocks to extensively test our inference and empirically demonstrate that our posterior distributions are robust. Our analysis shows that by applying our new approach to existing Ly α forest spectra at z ≃ 0.1, one can measure the thermal and ionization state of the IGM with very high precision ($\sigma _{\log T_0} \sim 0.08$ dex, σγ ∼ 0.06, and $\sigma _{\log \Gamma _{{{{\rm H\, {\small I}}}}{}}} \sim 0.07$ dex).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Solar neutrino detection in liquid xenon detectors via charged-current scattering to excited states

We investigate the prospects for real-time detection of solar neutrinos via the charged-current neutrino-nucleus scattering process in liquid xenon time projection chambers. We use a nuclear shell model, benchmarked with experimental data, to calculate the cross sections for populating specific excited states of the cesium nuclei produced by neutrino capture on Xe 131 and Xe 136 . The shell model is further used to compute the decay schemes of the low-lying 1 + excited states of Cs 136 , for which there is sparse experimental data. We explore the possibility of tagging the characteristic deexcitation γ rays/conversion electrons using two techniques: spatial separation of their energy deposits using event topology and their time separation using delayed coincidence. The efficiencies in each case are evaluated within a range of realistic detector parameters. We find that the topological signatures are likely to be dominated by radon backgrounds, but that a delayed-coincidence signature from long-lived states predicted in Cs 136 may enable background-free detection of CNO neutrino interactions in next-generation experiments with smaller uncertainty than current measurements. We also estimate the sensitivity as a function of exposure for detecting the solar-temperature-induced line shift in Be 7 neutrino emission, which may provide a new test of solar models.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1987

A Modal-Parameter Extraction Procedure

Procedure accommodates multiple input excitations. Improved modalparameter extraction procedure applicable to linear, time-invariant systems derived in 92-page report. Algorithm allows multiple noncoherent input excitations applied to structure and generates consistent set of modal parameters. Procedure extension of simultaneous frequency-domain (SFD) techniques achieved through investigation of two automatic methods for reducing effective problem size while minimizing amount of user interaction. In several sample runs, independentcoordinate reduction method shown more accurate method for small sample size. Principle-component method used to estimate number of modes active in given frequency range.

Kurdila, A. H.↗
NASA NTRS1990

Symbolic enhancement of perspective displays

Two exocentric azimuth judgment experiments with a perspective display were conducted with 16 subjects. Previous work has shown these judgments to exhibit a bias possibly due to misinterpretation of the viewing parameters used to generate the display. Though geometric compensations may be used to correct for the bias, an alternate technique selected in the following 2 experiments was the introduction of symbolic enhancements in the form of compass roses. It is suggested that a compass rose with 30 deg divisions results in overall optimal azimuth estimation accuracy when accuracy and decision time are both considered. The data also suggest that the added radial lines on the compass roses may interact with normalization processes that influence the judgment errors.

Ellis, Stephen R.↗
NASA NTRS1991

Airplane takeoff and landing performance monitoring system

The invention is a real-time takeoff and landing performance monitoring system for an aircraft which provides a pilot with graphic and metric information to assist in decisions related to achieving rotation speed (V.sub.R) within the safe zone of a runway, or stopping the aircraft on the runway after landing or take-off abort. The system processes information in two segments: a pretakeoff segment and a real-time segment. One-time inputs of ambient conditions and airplane configuration information are used in the pretakeoff segment to generate scheduled performance data. The real-time segment uses the scheduled performance data, runway length data and transducer measured parameters to monitor the performance of the airplane throughout the takeoff roll. Airplane and engine performance deficiencies are detected and annunciated. A novel and important feature of this segment is that it updates the estimated runway rolling friction coefficient. Airplane performance predictions also reflect changes in head wind occurring as the takeoff roll progresses. The system provides a head-down display and a head-up display. The head-up display is projected onto a partially reflective transparent surface through which the pilot views the runway. By comparing the present performance of the airplane with a predicted nominal performance based upon given conditions, performance deficiencies are detected by the system.

Middleton, David B.↗
NASA NTRS2011

Probabilistic Analysis of a Composite Crew Module

An approach for conducting reliability-based analysis (RBA) of a Composite Crew Module (CCM) is presented. The goal is to identify and quantify the benefits of probabilistic design methods for the CCM and future space vehicles. The coarse finite element model from a previous NASA Engineering and Safety Center (NESC) project is used as the baseline deterministic analysis model to evaluate the performance of the CCM using a strength-based failure index. The first step in the probabilistic analysis process is the determination of the uncertainty distributions for key parameters in the model. Analytical data from water landing simulations are used to develop an uncertainty distribution, but such data were unavailable for other load cases. The uncertainty distributions for the other load scale factors and the strength allowables are generated based on assumed coefficients of variation. Probability of first-ply failure is estimated using three methods: the first order reliability method (FORM), Monte Carlo simulation, and conditional sampling. Results for the three methods were consistent. The reliability is shown to be driven by first ply failure in one region of the CCM at the high altitude abort load set. The final predicted probability of failure is on the order of 10-11 due to the conservative nature of the factors of safety on the deterministic loads.

FROM↗
NASA NTRSDate not supplied

Solar Sail Torque Model Characterization for the Near Earth Asteroid Scout Mission

Near Earth Asteroid Scout (NEA Scout) was a mission to test solar sail propulsion for orbital transfer from cislunar space to flyby and image an asteroid. Had it succeeded, one of the mission goals was to characterize the solar torque on the sail to ensure successful attitude control for the orbit transfer and imaging the asteroid. The simulation used to develop the flight attitude control software uses the generalized model for solar sails, a tensor equation of the forces and torques on sails of arbitrary shape. Rios-Reyes and Scheeres developed a general process to update the torque tensor coefficients using estimates of sail torque over a range of directions to the sun. Their process was adapted and implemented for the specific case of NEA Scout using spacecraft telemetry collected during sail characterization maneuvers in combination with simulation models and parameters. The NEA Scout maneuvers were limited to the operating range of the mission and constraints of the control hardware and allowed safe testing of each attitude before proceeding to the next. The NEA Scout reaction wheel speeds are used to measure accumulated momentum, while the Active Mass Translator (AMT) position is used to subtract out the torque from the center of mass crossed with the sail force and isolate the torque from only the sail shape. The process was tested by running attitude control simulations of the characterization maneuvers, generating simulated telemetry, estimating the solar torques, then using a least squares estimating the solar torque coefficients using least-squares and then performing a least-squares fit to the solar torque tensor coefficients. These estimated coefficients were tested by evaluating the solar torques under the same conditions as the simulated telemetry and comparing to the true simulated torques. Solar force model updates can be performed separately by observing the effect of the sail on the trajectory, and the torque model can be refined using those solar force updates. This process met the needs of the NEA Scout mission and can be adapted to characterize the solar torque for other missions with different sails.

solar sail↗
NASA NTRSDate not supplied

Solar Sail Torque Model Characterization for the Near Earth Asteroid Scout Mission

Near Earth Asteroid Scout (NEA Scout) was a mission to test solar sail propulsion for orbital transfer from cislunar space to flyby and image an asteroid. One of the goals of the mission was to characterize the solar torque on the sail to ensure successful attitude control for the orbit transfer and imaging the asteroid. The simulation used to develop the flight attitude control software uses the generalized model for solar sails, a tensor equation of the forces and torques on sails of arbitrary shape. Rios-Reyes and Scheeres developed a general process to update the torque tensor coefficients using estimates of sail torque over a range of directions to the sun. Their process was adapted and implemented for the specific case of NEA Scout using spacecraft telemetry collected during sail characterization maneuvers in combination with simulation models and parameters. The NEA Scout maneuvers were limited to the operating range of the mission and constraints of the control hardware and allowed safe testing of each attitude before proceeding to the next. The NEA Scout reaction wheel speeds are used to measure accumulated momentum, while the Active Mass Translator (AMT) position is used to subtract out the torque from the center of mass crossed with the sail force and isolate the torque from only the sail shape. The process was tested by running attitude control simulations of the characterization maneuvers, generating simulated telemetry, estimating the solar torques, then using a least squares estimating the solar torque coefficients using least-squares and then performing a least-squares fit to the solar torque tensor coefficients. These estimated coefficients were tested by evaluating the solar torques under the same conditions as the simulated telemetry and comparing to the true simulated torques. Solar force model updates can be performed separately by observing the effect of the sail on the trajectory, and the torque model can be refined using those solar force updates. This process met the needs of the NEA Scout mission and can be adapted to characterize the solar torque for other missions with different sails.

solar sail↗
NASA NTRS2011

Photocatalytic Active Radiation Measurements and Use

Photocatalytic materials are being used to purify air, to kill microbes, and to keep surfaces clean. A wide variety of materials are being developed, many of which have different abilities to absorb various wavelengths of light. Material variability, combined with both spectral illumination intensity and spectral distribution variability, will produce a wide range of performance results. The proposed technology estimates photocatalytic active radiation (PcAR), a unit of radiation that normalizes the amount of light based on its spectral distribution and on the ability of the material to absorb that radiation. Photocatalytic reactions depend upon the number of electron-hole pairs generated at the photocatalytic surface. The number of electron-hole pairs produced depends on the number of photons per unit area per second striking the surface that can be absorbed and whose energy exceeds the bandgap of the photocatalytic material. A convenient parameter to describe the number of useful photons is the number of moles of photons striking the surface per unit area per second. The unit of micro-einsteins (or micromoles) of photons per m2 per sec is commonly used for photochemical and photoelectric-like phenomena. This type of parameter is used in photochemistry, such as in the conversion of light energy for photosynthesis. Photosynthetic response correlates with the number of photons rather than by energy because, in this photochemical process, each molecule is activated by the absorption of one photon. In photosynthesis, the number of photons absorbed in the 400 700 nm spectral range is estimated and is referred to as photosynthetic active radiation (PAR). PAR is defined in terms of the photosynthetic photon flux density measured in micro-einsteins of photons per m2 per sec. PcAR is an equivalent, similarly modeled parameter that has been defined for the photocatalytic processes. Two methods to measure the PcAR level are being proposed. In the first method, a calibrated spectrometer with a cosine receptor is used to measure the spectral irradiance. This measurement, in conjunction with the photocatalytic response as a function of wavelength, is used to estimate the PcAR. The photocatalytic response function is determined by measuring photocatalytic reactivity as a function of wavelength. In the second method, simple shaped photocatalytic response functions can be simulated with a broad-band detector with a cosine receptor appropriately filtered to represent the spectral response of the photocatalytic material. This second method can be less expensive than using a calibrated spectrometer.

Davis, Bruce A.↗
DOE OSTI2026

Dark Energy Survey Year 3 results: Simulation-based 𝑤CDM inference from weak lensing and galaxy clustering maps with deep learning: Analysis design

Data-driven approaches using deep learning are emerging as powerful techniques to extract non-Gaussian information from cosmological large-scale structure. Here, this work presents the first simulation-based inference (SBI) pipeline that combines weak lensing and galaxy clustering maps in a realistic Dark Energy Survey Year 3 (DES Y3) configuration and serves as preparation for a forthcoming analysis of the survey data. We develop a scalable forward model based on the CosmoGridV1 suite of N-body simulations to generate over one million self-consistent mock realizations of DES Y3 at the map level. Leveraging this large dataset, we train deep graph convolutional neural networks on the full survey footprint in spherical geometry to learn low-dimensional features that approximately maximize mutual information with target parameters. These learned compressions enable neural density estimation of the implicit likelihood via normalizing flows in a ten-dimensional parameter space spanning cosmological 𝑤CDM, intrinsic alignment, and linear galaxy bias parameters, while marginalizing over baryonic, photometric redshift, and shear bias nuisances. To ensure robustness, we extensively validate our inference pipeline using synthetic observations derived from both systematic contaminations in our forward model and independent Buzzard galaxy catalogs. Our forecasts yield significant improvements in cosmological parameter constraints, achieving 2−3× higher figures of merit in the 𝛺 𝑚 − 𝑆 8 plane relative to our implementation of baseline two-point statistics and effectively breaking parameter degeneracies through probe combination. These results demonstrate the potential of SBI analyses powered by deep learning for upcoming Stage-IV wide-field imaging surveys.

Thomsen, A. [Zurich, ETH] (ORCID:0000000203099021)↗
NASA NTRS2012

Simulated Wake Characteristics Data for Closely Spaced Parallel Runway Operations Analysis

A simulation experiment was performed to generate and compile wake characteristics data relevant to the evaluation and feasibility analysis of closely spaced parallel runway (CSPR) operational concepts. While the experiment in this work is not tailored to any particular operational concept, the generated data applies to the broader class of CSPR concepts, where a trailing aircraft on a CSPR approach is required to stay ahead of the wake vortices generated by a lead aircraft on an adjacent CSPR. Data for wake age, circulation strength, and wake altitude change, at various lateral offset distances from the wake-generating lead aircraft approach path were compiled for a set of nine aircraft spanning the full range of FAA and ICAO wake classifications. A total of 54 scenarios were simulated to generate data related to key parameters that determine wake behavior. Of particular interest are wake age characteristics that can be used to evaluate both time- and distance- based in-trail separation concepts for all aircraft wake-class combinations. A simple first-order difference model was developed to enable the computation of wake parameter estimates for aircraft models having weight, wingspan and speed characteristics similar to those of the nine aircraft modeled in this work.

Guerreiro, Nelson M.↗
NASA NTRS1994

Software for continuum modeling of controls-structures interactions

It is clear that computer software is needed to assist in the generation of the equations of motion for complex, flexible spacecraft. Daniel Poelaert of ESTEC has developed the software DISTEL with which he has modeled the structural dynamics for different satellites. He is interested in expanding the capabilities of DISTEL to include structural damping and control systems. Unfortunately, the software has not been released. The author has developed similar software, PDEMOD, which has been used to model the Spacecraft control Laboratory Experiment (SCOLE), the Solar Array Flight Experiment (SAFE), the Mini-MAST truss, and the LACE satellite. PDEMOD has been used also for optimal parameter estimation and integrated control-structures design. PDEMOD is also being extended to include structural damping and control systems which are imbedded into the same equations for the structural dynamics. This paper will address the formulation of the equations for the structural dynamics of spacecraft structures which are constructed of a 3-dimensional arrangement of rigid bodies and flexible beam elements. Control system dynamics are imbedded into the same equations so that model order reduction approximations are not necessary. The input data consists of the physical data of the elements and the topological information describing how the elements are connected. PDEMOD accomplishes the following: (1) automatically assembles the equations of motion for the entire structural model; (2) calculates the modal frequencies; (3) calculates the mode shapes; (4) generates perspective views of the mode shapes; and (5) forms selected transfer functions. The software PDEMOD continues to be developed to provide additional features to assist in analyzing and synthesizing control and structural systems for flexible spacecraft.

Taylor, Lawrence W., Jr.↗
NASA NTRS2012

Validation of Atmosphere/Ionosphere Signals Associated with Major Earthquakes by Multi-Instrument Space-Borne and Ground Observations

The latest catastrophic earthquake in Japan (March 2011) has renewed interest in the important question of the existence of pre-earthquake anomalous signals related to strong earthquakes. Recent studies have shown that there were precursory atmospheric/ionospheric signals observed in space associated with major earthquakes. The critical question, still widely debated in the scientific community, is whether such ionospheric/atmospheric signals systematically precede large earthquakes. To address this problem we have started to investigate anomalous ionospheric / atmospheric signals occurring prior to large earthquakes. We are studying the Earth's atmospheric electromagnetic environment by developing a multisensor model for monitoring the signals related to active tectonic faulting and earthquake processes. The integrated satellite and terrestrial framework (ISTF) is our method for validation and is based on a joint analysis of several physical and environmental parameters (thermal infrared radiation, electron concentration in the ionosphere, lineament analysis, radon/ion activities, air temperature and seismicity) that were found to be associated with earthquakes. A physical link between these parameters and earthquake processes has been provided by the recent version of Lithosphere-Atmosphere-Ionosphere Coupling (LAIC) model. Our experimental measurements have supported the new theoretical estimates of LAIC hypothesis for an increase in the surface latent heat flux, integrated variability of outgoing long wave radiation (OLR) and anomalous variations of the total electron content (TEC) registered over the epicenters. Some of the major earthquakes are accompanied by an intensification of gas migration to the surface, thermodynamic and hydrodynamic processes of transformation of latent heat into thermal energy and with vertical transport of charged aerosols in the lower atmosphere. These processes lead to the generation of external electric currents in specific regions of the atmosphere and the modifications, by dc electric fields, in the ionosphere-atmosphere electric circuit. We retrospectively analyzed temporal and spatial variations of four different physical parameters (gas/radon counting rate, lineaments change, long-wave radiation transitions and ionospheric electron density/plasma variations) characterizing the state of the lithosphere/atmosphere coupling several days before the onset of the earthquakes. Validation processes consist in two phases: A. Case studies for seven recent major earthquakes: Japan (M9.0, 2011), China (M7.9, 2008), Italy (M6.3, 2009), Samoa (M7, 2009), Haiti (M7.0, 2010) and, Chile (M8.8, 2010) and B. A continuous retrospective analysis was preformed over two different regions with high seismicity- Taiwan and Japan for 2003-2009. Satellite, ground surface, and troposphere data were obtained from Terra/ASTER, Aqua/AIRS, POES and ionospheric variations from DEMETER and COSMIC-I data. Radon and GPS/TEC were obtaining from monitoring sites in Taiwan, Japan and Italy and from global ionosphere maps (GIM) respectively. Our analysis of ground and satellite data during the occurrence of 7 global earthquakes has shown the presence of anomalies in the atmosphere. Our results for Tohoku M9.0 earthquake show that on March 7th, 2011 (4 days before the main shock and 1 day before the M7.2 foreshock of March 8, 2011) a rapid increase of emitted infrared radiation was observed by the satellite data and an anomaly was developed near the epicenter. The GPS/TEC data indicate an increase and variation in electron density reaching a maximum value on March 8. From March 3 to 11 a large increase in electron concentration was recorded at all four Japanese ground-based ionosondes, which returned to normal after the main earthquake. Similar approach for analyzing atmospheric and ionospheric parameters has been applied for China (M7.9, 2008), Italy (M6.3, 2009), Samoa (M7, 2009), Haiti (M7.0, 2010) and Chile (M8.8, 2010) eahquakes. Results have revealed the presence of related variations of these parameters implying their connection with the earthquake process. The second phase (B) of this validation included 102 major earthquakes (M>5.9) in Taiwan and Japan. We have found anomalous behavior before all of these events with no false negatives. False alarm ratio for false positives is less then 10% and has been calculated for the same month of the earthquake occurrence for the entire period of analysis (2003-2009). The commonalities for detecting atmospheric/ionospheric anomalies are: i.) Regularly appearance over regions of maximum stress (i.e., along plate boundaries); ii.) Anomaly existence over land and sea; and iii) association with M>5.9 earthquakes not deeper than 100km. Due to their long duration over the same region these anomalies are not consistent with a meteorological origin. Our initial results from the ISTF validation of multi-instrument space-borne and ground observations show a systematic appearance of atmospheric anomalies near the epicentral area, one to seven (average) days prior to the largest earthquakes, and suggest that it could be explained by a coupling process between the observed physical parameters and the pre-earthquake preparation processes.

Ouzounov, Dimitar↗
NASA NTRS1981

A normative price for energy from an electricity generation system: An Owner-dependent Methodology for Energy Generation (system) Assessment (OMEGA). Volume 2: Derivation of system energy price equations

The methodology presented is a derivation of the utility owned solar electric systems model. The net present value of the system is determined by consideration of all financial benefits and costs including a specified return on investment. Life cycle costs, life cycle revenues, and residual system values are obtained. Break-even values of system parameters are estimated by setting the net present value to zero.

Chamberlain, R. G.↗
DOE OSTI2019

Turbulent shear-layer mixing: initial conditions, and direct-numerical and large-eddy simulations

Aspects of turbulent shear-layer mixing are investigated over a range of shear-layer Reynolds numbers, $Re_{\unicode[STIX]{x1D6FF}}=\unicode[STIX]{x0394}U\unicode[STIX]{x1D6FF}/\unicode[STIX]{x1D708}$ , based on the shear-layer free-stream velocity difference, $\unicode[STIX]{x0394}U$ , and mixing-zone thickness, $\unicode[STIX]{x1D6FF}$ , to probe the role of initial conditions in mixing stages and the evolution of the scalar-field probability density function (p.d.f.) and variance. Scalar transport is calculated for unity Schmidt numbers, approximating gas-phase diffusion. The study is based on direct-numerical simulation (DNS) and large-eddy simulation (LES), comparing different subgrid-scale (SGS) models for incompressible, uniform-density, temporally evolving forced shear-layer flows. Moderate-Reynolds-number DNS results help assess and validate LES SGS models in terms of scalar-spectrum and mixing estimates, as well as other metrics, to $Re_{\unicode[STIX]{x1D6FF}}\lesssim 3.3\times 10^{4}$ . High-Reynolds-number LES investigations to $Re_{\unicode[STIX]{x1D6FF}}\lesssim 5\times 10^{5}$ help identify flow parameters and conditions that influence the evolution of scalar variance and p.d.f., e.g. marching versus non-marching. Initial conditions that generate shear flows with different mixing behaviour elucidate flow characteristics in each flow regime and identify elements that induce p.d.f. transition and scalar-variance behaviour. P.d.f. transition is found to be largely insensitive to local flow parameters, such as $Re_{\unicode[STIX]{x1D6FF}}$ , or a previously proposed vortex-pairing parameter based on downstream distance, or other equivalent criteria. The present study also allows a quantitative comparison of LES SGS models in moderate- and high- $Re_{\unicode[STIX]{x1D6FF}}$ forced shear-layer flows.

Mechanics↗
DOE OSTI2022

Optimizing process-based models to predict current and future soil organic carbon stocks at high-resolution

From hillslope to small catchment scales (< 50 km 2 ), soil carbon management and mitigation policies rely on estimates and projections of soil organic carbon (SOC) stocks. Here we apply a process-based modeling approach that parameterizes the MIcrobial-MIneral Carbon Stabilization (MIMICS) model with SOC measurements and remotely sensed environmental data from the Reynolds Creek Experimental Watershed in SW Idaho, USA. Calibrating model parameters reduced error between simulated and observed SOC stocks by 25%, relative to the initial parameter estimates and better captured local gradients in climate and productivity. The calibrated parameter ensemble was used to produce spatially continuous, high-resolution (10 m 2 ) estimates of stocks and associated uncertainties of litter, microbial biomass, particulate, and protected SOC pools across the complex landscape. Here, subsequent projections of SOC response to idealized environmental disturbances illustrate the spatial complexity of potential SOC vulnerabilities across the watershed. Parametric uncertainty generated physicochemically protected soil C stocks that varied by a mean factor of 4.4 × across individual locations in the watershed and a – 14.9 to + 20.4% range in potential SOC stock response to idealized disturbances, illustrating the need for additional measurements of soil carbon fractions and their turnover time to improve confidence in the MIMICS simulations of SOC dynamics.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

A direct approach to estimate the anisotropy of protein structures from small-angle X-ray scattering

In the field of small-angle X-ray scattering (SAXS), the task of estimating the size of particles in solution is usually synonymous with the Guinier plot. The approximation behind this plot, developed by Guinier in 1939, provides a simple yet accurate characterization of the scattering behavior of particles at low scattering angle or momentum transfer q , together with a computationally efficient way of inferring their radii of gyration R G . Moreover, this approximation is valid beyond spherical scatterers, making its use ubiquitous in the SAXS world. However, when it is important to estimate further particle characteristics, such as the anisotropy of the scatterer's shape, no similar or extended approximations are available. Existing tools to characterize the shape of scatterers rely either on prior knowledge of the scatterers' geometry or on iterative procedures to infer the particle shape ab initio . In this work, a low-angle approximation of the scattering intensity I ( q ) for ellipsoids of revolution is developed and it is shown how the size and anisotropy information can be extracted from the parameters of that approximation. The goal of the approximation is not to estimate a particle's full structure in detail, and thus this approach will be less accurate than well known iterative and ab initio reconstruction tools available in the literature. However, it can be considered as an extension of the Guinier approximation and used to generate initial estimates for the aforementioned iterative techniques, which usually rely on R G and D max for initialization. This formulation also demonstrates that nonlinearity in the Guinier plot can arise from anisotropy in the scattering particles. Beyond ideal ellipsoids of revolution, it is shown that this approximation can be used to estimate the size and shape of molecules in solution, in both computational and experimental scenarios. The limits of the approach are discussed and the impact of a particle's anisotropy in the Guinier estimate of R G is assessed.

catalysis (homogeneous), catalysis (heterogeneous)↗