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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Automated detection of part quality during two-photon lithography via deep learning

Two-photon lithography (TPL) is an additive manufacturing technique for fabricating three-dimensional objects with nanoscale features. A main challenge of TPL is the routine and labor-intensive task of finding suitable light dosage parameters, i.e. writing speed and laser intensity that induce photo-polymerization within a wide variety of candidate photo-curing polymers. Another challenge is the monitoring required during fabrication. In this work, we apply machine learning (ML) models to accelerate the process of identifying optimal light dosage parameters and automate the detection of part quality. We curate TPL videos of different parts fabricated under a range of light dosage parameters using different resins and train spatial-temporal ML models on this data. Our results show that ML models can detect TPL part quality with a 95.1% accuracy in milliseconds. We also evaluate classification failures and identify two operating modes: parameter optimization and part quality detection. Last but not least, we publicly release this labelled dataset so that it may serve as a useful benchmark to the community. Our approach to process optimization and part quality detection addresses important aspects of TPL industrialization, is applicable beyond TPL and should benefit other additive manufacturing techniques with similar barriers to operating at industrial scale.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Machine learning for geophysical characterization of brittleness: Tuscaloosa Marine Shale case study

Brittleness is one of the most important reservoir properties for unconventional reservoir exploration and production. Better knowledge about the brittleness distribution can help to optimize the hydraulic fracturing operation and lower costs. However, there are very few reliable and effective physical models to predict the spatial distribution of brittleness. We have developed a machine learning-based method to predict subsurface brittleness by using multidiscipline data sets, such as seismic attributes, rock physics, and petrophysics information, which allows us to implement the prediction without using a physical model. The method is applied on a data set from Tuscaloosa Marine Shale, and the predicted rock physics template is close to the calculated value from conventional inverted elastic parameters. Therefore, the proposed method helps determine areas of the reservoir that have optimal geomechanical properties for successful hydraulic fracturing.

Geochemistry & Geophysics↗
DOE OSTI2023

Machine Learning Downscaling of SoilMERGE in the United States Southern Great Plains

SoilMERGE (SMERGE) is a root-zone soil moisture (RZSM) product that covers the entire continental United States and spans 1978 to 2019. Machine learning techniques, Random Forest (RF), eXtreme Gradient Boosting (XGBoost), and Gradient Boost (GBoost) downscaled SMERGE to spatial resolutions straddling the field scale domain (100 to 3000 m). Study area was northern Oklahoma and southern Kansas. The coarse resolution of SMERGE (0.125 degree) limits this product’s utility. To validate downscaled results in situ data from four sources were used that included: United States Department of Energy Atmospheric Radiation Measurement (ARM) observatory, United States Climate Reference Network (USCRN), Soil Climate Analysis Network (SCAN), and Soil moisture Sensing Controller and oPtimal Estimator (SoilSCAPE). In addition, RZSM retrievals from NASA’s Airborne Microwave Observatory of Subcanopy and Surface (AirMOSS) campaign provided a nearly spatially continuous comparison. Three periods were examined: era 1 (2016 to 2019), era 2 (2012 to 2015), and era 3 (2003 to 2007). During eras 1 and 2, RF outperformed XGBoost and GBoost, whereas during era 3 no model dominated. Performance was better during eras 1 and 2 as opposed to the pre-L band era 3. Improvements across all eras, regions, and models realized from downscaling included an increase in correlation from 0.03 to 0.42 and a decrease in ub RMSE from -0.0005 to -0.0118 m 3 /m 3 . This study demonstrates the feasibility of SMERGE downscaling opening the prospect for the development of a long-term RZSM dataset at a more desirable field-scale resolution with the potential to support diverse hydrometeorological and agricultural applications.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Determining Optimal Magnetometer Configuration on MAGIS-100

Long-baseline atom interferometers such as the Matter-wave Atomic Gradiometer Interferometric Sensor (MAGIS-100) require stringent control and continuous characterization of background magnetic fields and spatial gradients to prevent systemic phase shifts that mimic ultralight dark matter or gravitational wave signatures. Because direct sensor placement within the ultra-high vacuum beam pipe is infeasible, in-situ magnetic field monitoring relies on external sensor arrays situated in the surrounding annular region. This work demonstrates a field reconstruction framework for a 5.3-meter MAGIS-100 modular section using finite-element Opera simulations. Transverse magnetic fields are expanded using a cylindrical multipole framework as informed by Fermilab’s Muon g-2 experiment, with magnetometer array configurations optimized via Fisher information matrix D-optimality. Inverting external sensor readings through a Gauss-Newton scheme recovers interior tube fields across distinct axial positions. In the discontinuity-averse uniform region (slice pair P4), the model achieves sub-noise-floor performance with a cross-validated root-mean-square error (RMSE) of $6.7227 \times 10^{-4}\text{ A/m}$ ($0.845\times$ sensor noise floor) and an interior field coefficient of variation of $1.71\%$. An elbow criterion in the Fisher bounds establishes $n_{\text{max}} = 2$ as the optimal multipole truncation order to prevent noise amplification from over-parameterization, with $n_{\text{max}} = 3$ (sextupole) order chosen for analysis to demonstrate further complexity and cross-pair comparison. Furthermore, analytical differentiation of the fitted multipole coefficients yields dense spatial maps of the transverse Jacobian gradient matrix $\nabla \mathbf{H}$ along with propagated $1\sigma$ uncertainty bounds across the beam region ($r \le 2.75\text{ in}$). This operational framework confirms that external magnetometer arrays can reliably monitor magnetic field uniformity and spatial gradients along the 100-meter flight path given appropriate sampling for any complexity order.

Appleby, Darwin [William Rainey Harper Coll.] (ORC↗
DOE OSTI2026

Determining Optimal Magnetometer Configuration on MAGIS-100

Long-baseline atom interferometers such as the Matter-wave Atomic Gradiometer Interferometric Sensor (MAGIS-100) require stringent control and continuous characterization of background magnetic fields and spatial gradients to prevent systemic phase shifts that mimic ultralight dark matter or gravitational wave signatures. Because direct sensor placement within the ultra-high vacuum beam pipe is infeasible, in-situ magnetic field monitoring relies on external sensor arrays situated in the surrounding annular region. This work demonstrates a field reconstruction framework for a 5.3-meter MAGIS-100 modular section using finite-element Opera simulations. Transverse magnetic fields are expanded using a cylindrical multipole framework as informed by Fermilab’s Muon g-2 experiment, with magnetometer array configurations optimized via Fisher information matrix D-optimality. Inverting external sensor readings through a Gauss-Newton scheme recovers interior tube fields across distinct axial positions. In the discontinuity-averse uniform region (slice pair P4), the model achieves sub-noise-floor performance with a cross-validated root-mean-square error (RMSE) of $6.7227 \times 10^{-4}\text{ A/m}$ ($0.845\times$ sensor noise floor) and an interior field coefficient of variation of $1.71\%$. An elbow criterion in the Fisher bounds establishes $n_{\text{max}} = 2$ as the optimal multipole truncation order to prevent noise amplification from over-parameterization, with $n_{\text{max}} = 3$ (sextupole) order chosen for analysis to demonstrate further complexity and cross-pair comparison. Furthermore, analytical differentiation of the fitted multipole coefficients yields dense spatial maps of the transverse Jacobian gradient matrix $\nabla \mathbf{H}$ along with propagated $1\sigma$ uncertainty bounds across the beam region ($r \le 2.75\text{ in}$). This operational framework confirms that external magnetometer arrays can reliably monitor magnetic field uniformity and spatial gradients along the 100-meter flight path given appropriate sampling for any complexity order.

Appleby, Darwin [William Rainey Harper Coll.] (ORC↗
DOE OSTI2026

Infrared triggered dwell and active cooling thermal control effects on microstructural uniformity in DED

Directed Energy Deposition (DED) offers rapid large scale fabrication, but difficulty in delivering consistent microstructures and properties hinders the use of DED fabricated components in safety or performance critical applications. Variability stems from the complex thermal cycles generated by the toolpath used to print the required geometry. Several practical methods have become established in DED to regulate overheating, such as active cooling of the baseplate structure or the use of an infrared camera to inject interlayer pauses to ensure the top layer of the component cools to a set temperature, which have been shown to affect microstructure. However, no critical assessment has been performed as to how effective these controls are in promoting microstructural uniformity in the context of complex layer timing commonly generated by non-prismatic geometries. Here we show how controls influence the thermal field, phase transformations, and dynamic annealing of a low-temperature transformation steel using infrared imaging and operando neutron diffraction. Counterintuitively, common thermal homogenization process controls can reduce microstructural uniformity because these approaches stabilize peak temperature while overlooking temperatures near the solid-state phase transformation fronts. Instead, the cyclic reheating induces spatially-variant dynamically annealed regions which can be modulated via control parameters. We show that these controls have spatially linked effects centimeters away from the active weld, which implies that microstructure control must co-optimize thermal input across many subsequent layers. In conclusion, our results demonstrate the pressing need for higher order controls that integrate predictive elements of simulation data to stabilize printed properties for future qualification of DED components.

Directed energy deposition↗
DOE OSTI2022

Discovering hidden geothermal signatures using non-negative matrix factorization with customized k-means clustering

Discovery of hidden geothermal resources is challenging. It requires the mining of large datasets with diverse data attributes representing subsurface hydrogeological and geothermal conditions. The commonly used play fairway analysis approach typically incorporates subject-matter expertise to analyze regional data to estimate geothermal characteristics and favorability. We demonstrate an alternative approach based on machine learning (ML) to process a geothermal dataset from southwest New Mexico (SWNM). The study region includes low- and medium-temperature hydrothermal systems. Several of these systems are not well characterized because of insufficient existing data and limited past explorative work. This study discovers hidden patterns and relations in the SWNM geothermal dataset to improve our understanding of the regional hydrothermal conditions and energy-production favorability. This understanding is obtained by applying an unsupervised ML algorithm based on non-negative matrix factorization coupled with customized k-means clustering (NMFk). NMFk can automatically identify (1) hidden signatures characterizing analyzed datasets, (2) the optimal number of these signatures, (3) the dominant data attributes associated with each signature, and (4) the spatial distribution of the extracted signatures. Here, in this study, NMFk is applied to analyze 18 geological, geophysical, hydrogeological, and geothermal attributes at 44 locations in SWNM. Using NMFk, we find data patterns and identify the spatial associations of hydrothermal signatures within two physiographic provinces (Colorado Plateau and Basin and Range) and two sub-regions of these provinces (the Mogollon-Datil volcanic field and the Rio Grande rift) in SWNM. The ML algorithm extracted five hydrothermal signatures in the SWNM datasets that differentiate between low (<90°C) and medium (90-150°C)-temperature hydrothermal systems. The algorithm also suggests that the Rio Grande rift and northern Mogollon-Datil volcanic field are the most favorable regions for future geothermal resource discovery. NMFk also identified critical attributes to identify medium-temperature hydrothermal systems in the study area. The resulting NMFk model can be applied to predict geothermal conditions and their uncertainties at new SWNM locations based on limited data from unexplored regions. The code to execute the performed analyses as well as the corresponding data can be found at https://github.com/SmartTensors/GeoThermalCloud.jl.

15 GEOTHERMAL ENERGY↗
DOE OSTI2024

Quantitative Determination of Metal Ion Adsorption on Cellulose Nanocrystals Surfaces

Nanocellulose is a bio-based material that holds significant potential in the field of water purification. Of particular interest is their potential use as a key sorbent material for the removal of metal ions from solution. However, the structure of metal ions adsorbed onto cellulose surfaces is not well understood. The focus of this work is to determine quantitatively the three-dimensional distribution of metal ions of different valencies surrounding negatively charged carboxylate functionalized cellulose nanocrystals (CNCs) using anomalous small-angle X-ray scattering (ASAXS). These distributions can affect the water and ionic permeability in these materials. The data show that increasing the carboxylate density on the surface of the CNCs from 740 to 1100 mmol/kg changed the nature of the structure of the adsorbed ions from a monolayer into a multilayer structure. The monolayer was modeled as a Stern layer around the CNC nanoparticles, whereas the multilayer structure was modeled as a diffuse layer on top of the Stern layer around the nanoparticles. Within the Stern layer, the maximum ion density increases from 1680 to 4350 mmol of Rb + /(kg of CNC) with the increase in the carboxylate density on the surface of the nanoparticles. Additionally, the data show that CNCs can leverage multiple mechanisms, such as electrostatic attraction and the chaotropic effect, to adsorb ions of different valencies. By understanding the spatial organization of the adsorbed metal ions, the design of cellulose-based sorbents can be further optimized to improve the uptake capacity and selectivity in separation applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Harnessing the Power of Machine Learning and Omics to Identify Environmental Regulation on Microbial Functional Composition for Soil C, N, and P Cycling

Microbial enzyme-mediated soil organic matter (SOM) decomposition regulates many key ecosystem functions, such as elemental cycling, soil carbon sequestration, and soil fertility. However, representing microbial processes in Earth system models (ESMs) remains challenging due to a limited understanding of the spatial patterns of diverse microbial functions responsible for soil carbon (C), nitrogen (N), and phosphorus (P) cycling as well as the underlying mechanisms regulating their relative abundances across various environments. We collected published metagenomics data across the continental US (CONUS) to identify hundreds of microbial genes involved in soil C, N, and P cycling and grouped them into eight enzyme functional classes (EFCs). Each EFC represented a group of gene-encoded potential enzymes that decompose similar soil compounds. By integrating the abundances of omics-informed EFCs with the corresponding environmental information, we trained a machine learning (ML) model to identify key edaphic, climate, and vegetation factors regulating the abundances of each EFC. Quantitative analysis of effects of these factors revealed that the spatial distribution of eight EFCs for soil C, N, and P cycling across CONUS reflected potential resource optimization strategies of microbial communities under nutrient limitation, preferential organic-mineral associations, and climatological stresses. This insight, together with the interpreted ML tool and the CONUS-level benchmark for EFCs abundances, paves the way for parameterizing environmental-regulated microbial functional dynamics in biogeochemical models.

machine learning↗
DOE OSTI2023

O’Hare Airport Short-Term Ground Transportation Modal Demand Forecast Using Gaussian Processes

Here, the principal objective of this study is to analyze the spatial and temporal variation of ground transportation airport demand and provide demand forecast to inform planning capability and explore alternatives for investments to accommodate airport growth. Because of its good adaptability and strong generalization ability for dealing with high-dimensional input, small-sample, and nonlinear spatial data, Gaussian process (GP) regression is used to provide forecast estimates using data from transportation network company (TNC) trips and urban rail passengers at Chicago's O'Hare International Airport. TNC airport trips differ significantly, with three times more distance, more than twice the travel time, and half of the share requests compared with nonairport trips. This highlights the need for separate demand models. Hourly analysis of the rail service indicates that this is likely heavily used by airport workers, whereas TNC services focus on travelers because of variations in the peak demand hours. Heteroscedastic GP regression is implemented because of differences in trip variance between night and day hours. Estimates are given for weekdays and weekend trips, and the 95% confidence intervals are calculated. The introduction of flight schedule information into the models shows marginal improvements in their performance. However, fitting a GP regression becomes computationally expensive with increased sample size and the introduction of spatial components. Transportation planners and policymakers can use the results and methods implemented in this study to optimize transportation assets and provide long-range simulations of the current and future conditions in the area.

42 ENGINEERING↗
DOE OSTI2023

Programmable-trajectory ultrafast flying focus pulses

“Flying focus” techniques produce laser pulses with dynamic focal points that travel distances much greater than a Rayleigh length. The implementation of these techniques in laser-based applications requires the design of optical configurations that can both extend the focal range and structure the radial group delay. This article describes a method for designing optical configurations that produce ultrashort flying focus pulses with programmable-trajectory focal points. The method is illustrated by several examples that employ an axiparabola for extending the focal range and either a reflective echelon or a deformable mirror-spatial light modulator pair for structuring the radial group delay. The latter configuration enables rapid exploration and optimization of flying foci, which could be ideal for experiments.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Code modernization strategies for short-range non-bonded molecular dynamics simulations

Modern HPC systems are increasingly relying on greater core counts and wider vector registers. Thus, applications need to be adapted to fully utilize these hardware capabilities. One class of applications that can benefit from this increase in parallelism are molecular dynamics simulations. In this paper, we describe our efforts at modernizing the ESPResSo++ simulation package for molecular dynamics by restructuring its particle data layout for efficient memory accesses and applying vectorization techniques to benefit the calculation of short-range non-bonded forces, which results in an overall three times speedup and serves as a baseline for further optimizations. We also implement fine-grained parallelism for multi-core CPUs through HPX, a C++ runtime system which uses lightweight threads and an asynchronous many-task approach to maximize concurrency. Our goal is to evaluate the performance of an HPX-based approach compared to the bulk-synchronous MPI-based implementation. This requires the introduction of an additional layer to the domain decomposition scheme that defines the task granularity. On spatially inhomogeneous systems, which impose a corresponding load-imbalance in traditional MPI-based approaches, we demonstrate that by choosing an optimal task size, the efficient work-stealing mechanisms of HPX can overcome the overhead of communication resulting in an overall 1.4 times speedup compared to the baseline MPI version.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Quantitative phenotyping of crop roots with spectral electrical impedance tomography: a rhizotron study with optimized measurement design

Background: Root systems are key contributors to plant health, resilience, and, ultimately, yield of agricultural crops. To optimize plant performance, phenotyping trials are conducted to breed plants with diverse root traits. However, traditional analysis methods are often labour-intensive and invasive to the root system, therefore limiting high-throughput phenotyping. Spectral electrical impedance tomography (sEIT) could help as a non-invasive and cost-efficient alternative to optical root analysis, potentially providing 2D or 3D spatio-temporal information on root development and activity. Although impedance measurements have been shown to be sensitive to root biomass, nutrient status, and diurnal activity, only few attempts have been made to employ tomographic algorithms to recover spatially resolved information on root systems. In this study, we aim to establish relationships between tomographic electrical polarization signatures and root traits of different fine root systems (maize, pinto bean, black bean, and soy bean) under hydroponic conditions. Results: Our results show that, with the use of an optimized data acquisition scheme, sEIT is capable of providing spatially resolved information on root biomass and root surface area for all investigated root systems. We found strong correlations between the total polarization strength and the root biomass (R 2 = 0.82) and root surface area (R 2 = 0.8). Our findings suggest that the captured polarization signature is dominated by cell-scale polarization processes. Additionally, we demonstrate that the resolution characteristics of the measurement scheme can have a significant impact on the tomographic reconstruction of root traits. Conclusion: Our findings showcase that sEIT is a promising tool for the tomographic reconstruction of root traits in high-throughput root phenotyping trials and should be evaluated as a substitute for traditional, often time-consuming, root characterization methods.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Global fire modelling and control attributions based on the ensemble machine learning and satellite observations

Contemporary fire dynamics is one of the most complex and least understood land surface phenomena. Global fire controls related to climate, vegetation, and anthropogenic activity are usually intertwined, and difficult to disentangle in a quantitative way. Here, we leveraged an ensemble of five machine learning (ML) models and multiple satellite-based observations to conduct global fire modeling for three fire metrics (burned area, fire number, and fire size), and quantified driving mechanisms underlying annual fire changes in a spatially resolved manner for the period 2003–2019. Ensemble learning is a meta-approach that combines multiple ML predictions to improve accuracy, robustness, and generalization performance. We found that the optimized ensemble ML well reproduced annual dynamics of global burned area (R 2 = 0.90, P < 0.001), total fire numbers (R 2 = 0.86, P < 0.001), and averaged fire size (R 2 = 0.70, P < 0.001). Additionally, the ensemble ML captured key spatial patterns of multi-year mean magnitudes, annual variabilities, anomalies, and trends for different fire metrics. Our ML-based fire attributions further highlighted the dominant role of enhanced anthropogenic activity in reducing global burned area (–1.9 Mha/yr, P < 0.01), followed by climate control (–1.3 Mha/yr, P < 0.01) and insignificant positive vegetation control (0.4 Mha/yr, P = 0.60). Spatially, climate dominated a much larger burned area (53.7%) than human (23.4%) or vegetation control (22.9%); however, the counteracting effects from regional wetting and drying trends weakened the net climate impacts on global burned area. The fire number and fire size exhibited similar spatial control patterns with burned area; globally, however, fire number tended to be more affected by climate while fire size more influenced by human activities. Overall, our study confirmed the feasibility and efficiency of ensemble ML in global fire modeling and subsequent control attributions, providing a better understanding of contemporary fire regimes and contributing to robust fire projections in a changing environment.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Combustion Performance and Emissions Optimization through Integration of Miniaturized High Temperature Multi Process Monitoring System

The main objective of this research program is to design, manufacture, and demonstrate a miniaturized, multi-process, monitoring system (mMPMS) for boiler condition management and easy system deployment to obtain a higher spatial resolution. This system will facilitate a Condition-Based Maintenance (CBM) philosophy that actively monitors the health of assets to predict and prevent failures and maximize availability and generating capacity at a reduced cost. CBM systems can provide boiler data that the advanced process control (APC) system can utilize for plant performance optimization, which is increasingly relevant as coal power plants shift from predominantly base-load operation to predominantly transient operation involving large load swings. The mMPMS is based on an electrochemical sensor that provides a real-time indication of the risk of damage to key locations in the radiant or convective section of a coal-fired boiler such as metal loss rates, heat flux, metal surface temperature, and deposit thickness. These indications can be utilized to optimize boiler performance as well as improve boiler availability in conjunction with corresponding operating conditions. This monitoring system was developed and tested in the high-temperature regions of coal-fired utility boilers in this project but can be applied to many other industries and applications as well. The new sensor design, leveraging the existing electrochemical noise-based monitoring system, is small enough to be installed through the webbing of the waterwalls without the need for long shut-downs to bend tubes and to make it feasible to obtain high spatial resolution in the boiler. Data can be transferred to the plant distributed control system (DCS) and any other control system. The sensor body that houses the sensor assembly was designed to ensure good conductive contact with boiler tubes to ensure the sensor is held at an identical temperature to the tube surface temperature. The data acquisition and signal conditioning modules were redesigned into a small footprint with optimized cooling of the module. System software was developed specifically for the new signal conditioning module and is compatible with plant PLCs. After the preliminary testing at a pilot-scale facility, five mMPMS were installed at a full-scale pulverized coal-fired plant, Basin Electric Power Cooperative’s Leland Olds Unit 1. The systems were demonstrated over a 6-week period during typical operation. Sensor measurements of deposit thickness were validated during the demonstration and subsequently leveraged to determine sensor-based boiler cleaning strategies. These strategies have the benefit of reduced thermal stresses on boiler tubes from over-cleaning and improved boiler water management. At the end of the project, continued development of the sensor technology was carried out at PacifiCorp’s Hunter Station. REI leveraged the permanent installation of the mMPMS in Unit 3 made possible by DOE funding on a separate program. The work at Hunter Plant focused on application of machine learning and artificial intelligence-based models for integration of sensor signals into control and optimization of Hunter Unit 3 processes.

Advanced Sensors, Corrosion, Ash Deposition, Optim↗
DOE OSTI2023

Computational budget optimization for Bayesian parameter estimation in heavy-ion collisions

Abstract Bayesian parameter estimation provides a systematic approach to compare heavy-ion collision models with measurements, leading to constraints on the properties of nuclear matter with proper accounting of experimental and theoretical uncertainties. Aside from statistical and systematic model uncertainties, interpolation uncertainties can also play a role in Bayesian inference, if the model’s predictions can only be calculated at a limited set of model parameters. This uncertainty originates from using an emulator to interpolate the model’s prediction across a continuous space of parameters. In this work, we study the trade-offs between the emulator (interpolation) and statistical uncertainties. We perform the analysis using spatial eccentricities from the T R ENTo model of initial conditions for nuclear collisions. Given a fixed computational budget, we study the optimal compromise between the number of parameter samples and the number of collisions simulated per parameter sample. For the observables and parameters used in the present study, we find that the best constraints are achieved when the number of parameter samples is slightly smaller than the number of collisions simulated per parameter sample.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Operator Relaxation and the Optimal Depth of Classical Shadows

Classical shadows are a powerful method for learning many properties of quantum states in a sample-efficient manner, by making use of randomized measurements. Here we study the sample complexity of learning the expectation value of Pauli operators via “shallow shadows,” a recently proposed version of classical shadows in which the randomization step is effected by a local unitary circuit of variable depth t. Here we show that the shadow norm (the quantity controlling the sample complexity) is expressed in terms of properties of the Heisenberg time evolution of operators under the randomizing (“twirling”) circuit—namely the evolution of the weight distribution characterizing the number of sites on which an operator acts nontrivially. For spatially contiguous Pauli operators of weight k, this entails a competition between two processes: operator spreading (whereby the support of an operator grows over time, increasing its weight) and operator relaxation (whereby the bulk of the operator develops an equilibrium density of identity operators, decreasing its weight). From this simple picture we derive (i) an upper bound on the shadow norm which, for depth t~log⁡(k), guarantees an exponential gain in sample complexity over the t=0 protocol in any spatial dimension, and (ii) quantitative results in one dimension within a mean-field approximation, including a universal subleading correction to the optimal depth, found to be in excellent agreement with infinite matrix product state numerical simulations. Our Letter connects fundamental ideas in quantum many-body dynamics to applications in quantum information science, and paves the way to highly optimized protocols for learning different properties of quantum states.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

GIS-Based Modeling of Contaminated Soil Volumes at Multiple Sites in the Formerly Utilized Sites Remedial Action Program - 20149

The remediation of hazardous, toxic, and radioactive waste (HTRW) sites produces cost-related risks associated with the estimation of contaminated soil or debris volumes. Historical risk-management techniques include cost contingencies to cover volume uncertainties that affect project budgeting and decision-making. The Buffalo District teamed with project partners to lessen volume uncertainty and reduce project risks at multiple HTRW sites managed under the Formerly Utilized Sites Remedial Action Program (FUSRAP). Historical remedial investigations under FUSRAP commonly identified the presence of radiological material in site media, the associated human health risk, and then areas of remediation. To manage remedial execution and reduce risk, pre-design or remediation-phase sampling essentially 'chased' contamination, which was not conducive to efficient predictive budgeting derived from Feasibility Study (FS) cost analyses. The Buffalo District first optimized their approach to better understand volume uncertainty by utilizing the Argonne National Laboratory's Bayesian Approaches for Adaptive Spatial Sampling (BAASS) software [1]. BAASS processed soft data (e.g., gamma walk-over data) and spatial sampling data to estimate the lateral extent of contaminated soil irrespective of depth (i.e., gross contamination extent) and define areas of contaminant uncertainty. The software performed a binary transformation of contaminant concentrations at all sampling points based upon remedial action goals or a sum of ratios approach (i.e., clean, impacted, or range of impacts in soil). The model produced two-dimensional (horizontal) contaminant probability contours and statistical uncertainty in the sampling coverage and resulting contaminant extents. This method was translated vertically by partitioning the sampling data into depth brackets that produced a stacked representation of contaminant extents and uncertainty in the subsurface (i.e., similar to construction lifts). The results commonly led to a better understanding of project uncertainty and the need for sampling strategies that produce high-confidence soil volumes, which control costs. The BAASS-based delineations were eventually replaced by Empirical Bayesian Kriging (EBK) methods available in ArcGIS Spatial or 3D Analysts [2]. The EBK method calculates contaminant probability zones derived from user-controlled semivariograms of the spatial datasets. The resulting probability zones (e.g., 50% or 80% of contaminant probability) represent the two-dimensional surface delineation of the overall horizontal remedial area, similarly to BAASS. However, unlike BAASS, the vertical sampling data within these probability zones became vertical control points to contour a subterranean surface that connects subsurface points to the land-surface delineations of contamination. The resulting representation of horizontal and vertical impacts within an enclosed envelop (volume) of soil included uncertainty distributions that are used to plan uncertainty-reduction sampling. These data-driven and math-based models of three-dimensional sampling results produced well-bounded remedial volumes for project planning and better uncertainty predictions during project budgeting. The EBK method was applied to several FUSRAP sites managed by the Buffalo District and compared to less rigorously modeled sites previously remediated by the District. The comparison of modeled to actual remediated volumes provide a basis for validating the volume-estimation method. This comparison is important to ensure modeled volumes match physical boundaries of site remediation. FUSRAP sites with denser investigative sampling and lesser volume uncertainty proved useful in remedial planning and contracting. The Buffalo District noted that historical sites with sparser sampling arrays had greater disparity between estimated volumes and final remedial volumes. The benefit achieved over the cost of detailed soil sampling appears positive for FUSRAP projects, especially where impacts vary widely and appear unbounded by investigation-phase sampling. The subsequent Empirical Bayesian Kriging of contamination coupled with vertical contouring for soil estimations reduces uncertainty in soil volumes or indicates where sampling is required to reduce uncertainty, which together optimize remedial planning and budgeting. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗