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DOE OSTI2020

Evaluation of simulated soil carbon dynamics in Arctic-Boreal ecosystems

Given the magnitude of soil carbon stocks in northern ecosystems, and the vulnerability of these stocks to climate warming, land surface models must accurately represent soil carbon dynamics in these regions. We evaluate soil carbon stocks and turnover rates, and the relationship between soil carbon loss with soil temperature and moisture, from an ensemble of eleven global land surface models. We focus on the region of NASA's Arctic-Boreal vulnerability experiment (ABoVE) in North America to inform data collection and model development efforts. Models exhibit an order of magnitude difference in estimates of current total soil carbon stocks, generally under- or overestimating the size of current soil carbon stocks by greater than 50 PgC. We find that a model's soil carbon stock at steady-state in 1901 is the prime driver of its soil carbon stock a hundred years later—overwhelming the effect of environmental forcing factors like climate. The greatest divergence between modeled and observed soil carbon stocks is in regions dominated by peat and permafrost soils, suggesting that models are failing to capture the frozen soil carbon dynamics of permafrost regions. Using a set of functional benchmarks to test the simulated relationship of soil respiration to both soil temperature and moisture, we find that although models capture the observed shape of the soil moisture response of respiration, almost half of the models examined show temperature sensitivities, or Q10 values, that are half of observed. Significantly, models that perform better against observational constraints of respiration or carbon stock size do not necessarily perform well in terms of their functional response to key climatic factors like changing temperature. This suggests that models may be arriving at the right result, but for the wrong reason. The results of this work can help to bridge the gap between data and models by both pointing to the need to constrain initial carbon pool sizes, as well as highlighting the importance of incorporating functional benchmarks into ongoing, mechanistic modeling activities such as those included in ABoVE.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Reliability Implications of Solder in Multiwire Modules under Dynamic Mechanical Loading: Preprint

Two generations of multiwire modules were studied under dynamic mechanical loading (DML). The earlier generation module was found to use an In-based solder alloy, and the current generation a Bi-based alloy. The earlier generation module degraded significantly under DML with increasing resistance, while the state-of-the-art module did not demonstrate degradation under DML. The degradation in the earlier module was attributed to damage at the solder-gridline interfaces. Atomic force microscopy scratch testing estimated the wear resistance of each solder alloy to assess susceptibility to degradation. Bi-based alloys appear to be more wear resistant than In-based alloys, consistent with the DML results. These results indicate that current multiwire designs may have higher mechanical durability than earlier generations.

41 EE - Solar Energy Technologies Office (EE-4S)↗

DOE OSTI2020

Jet substructure from dark sector showers

We examine the robustness of collider phenomenology predictions for a dark sector scenario with QCD-like properties. Pair production of dark quarks at the LHC can result in a wide variety of signatures, depending on the details of the new physics model. A particularly challenging signal results when prompt production induces a parton shower that yields a high multiplicity of collimated dark hadrons with subsequent decays to Standard Model hadrons. The final states contain jets whose substructure encodes their non-QCD origin. This is a relatively subtle signature of strongly coupled beyond the Standard Model dynamics, and thus it is crucial that analyses incorporate systematic errors to account for the approximations that are being made when modeling the signal. We estimate theoretical uncertainties for a canonical substructure observable designed to be sensitive to the gauge structure of the underlying object, the two-point energy correlator $ {e}_2^{\left(\beta \right)} $ , by computing envelopes between resummed analytic distributions and numerical results from Pythia. We explore the separability against the QCD background as the confinement scale, number of colors, number of flavors, and dark quark masses are varied. Additionally, we investigate the uncertainties inherent to modeling dark sector hadronization. Simple estimates are provided that quantify one’s ability to distinguish these dark sector jets from the overwhelming QCD background. Such a search would benefit from theory advances to improve the predictions, and the increase in statistics using the data to be collected at the high luminosity LHC.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Adaptive pruning-based optimization of parameterized quantum circuits

Abstract Variational hybrid quantum–classical algorithms are powerful tools to maximize the use of noisy intermediate-scale quantum devices. While past studies have developed powerful and expressive ansatze, their near-term applications have been limited by the difficulty of optimizing in the vast parameter space. In this work, we propose a heuristic optimization strategy for such ansatze used in variational quantum algorithms, which we call ‘parameter-efficient circuit training (PECT)’. Instead of optimizing all of the ansatz parameters at once, PECT launches a sequence of variational algorithms, in which each iteration of the algorithm activates and optimizes a subset of the total parameter set. To update the parameter subset between iterations, we adapt the Dynamic Sparse Reparameterization scheme which was originally proposed for training deep convolutional neural networks. We demonstrate PECT for the Variational Quantum Eigensolver, in which we benchmark unitary coupled-cluster ansatze including UCCSD and k -UpCCGSD, as well as the Low-Depth Circuit Ansatz (LDCA), to estimate ground state energies of molecular systems. We additionally use a layerwise variant of PECT to optimize a hardware-efficient circuit for the Sycamore processor to estimate the ground state energy densities of the one-dimensional Fermi-Hubbard model. From our numerical data, we find that PECT can enable optimizations of certain ansatze that were previously difficult to converge and more generally can improve the performance of variational algorithms by reducing the optimization runtime and/or the depth of circuits that encode the solution candidate(s).

Physics↗

NASA NTRS1990

A unified perspective on robot control - The energy Lyapunov function approach

A unified framework for the stability analysis of robot tracking control is presented. By using an energy-motivated Lyapunov function candidate, the closed-loop stability is shown for a large family of control laws sharing a common structure of proportional and derivative feedback and a model-based feedforward. The feedforward can be zero, partial or complete linearized dynamics, partial or complete nonlinear dynamics, or linearized or nonlinear dynamics with parameter adaptation. As result, the dichotomous approaches to the robot control problem based on the open-loop linearization and nonlinear Lyapunov analysis are both included in this treatment. Furthermore, quantitative estimates of the trade-offs between different schemes in terms of the tracking performance, steady state error, domain of convergence, realtime computation load and required a prior model information are derived.

Wen, John T.↗

NASA NTRS1993

Pre- and postprocessing techniques for determining goodness of computational meshes

Research in error estimation, mesh conditioning, and solution enhancement for finite element, finite difference, and finite volume methods has been incorporated into AUDITOR, a modern, user-friendly code, which operates on 2D and 3D unstructured neutral files to improve the accuracy and reliability of computational results. Residual error estimation capabilities provide local and global estimates of solution error in the energy norm. Higher order results for derived quantities may be extracted from initial solutions. Within the X-MOTIF graphical user interface, extensive visualization capabilities support critical evaluation of results in linear elasticity, steady state heat transfer, and both compressible and incompressible fluid dynamics.

Oden, J. Tinsley↗

NASA NTRS2011

Groundwater and Terrestrial Water Storage

Most people think of groundwater as a resource, but it is also a useful indicator of climate variability and human impacts on the environment. Groundwater storage varies slowly relative to other non-frozen components of the water cycle, encapsulating long period variations and trends in surface meteorology. On seasonal to interannual timescales, groundwater is as dynamic as soil moisture, and it has been shown that groundwater storage changes have contributed to sea level variations. Groundwater monitoring well measurements are too sporadic and poorly assembled outside of the United States and a few other nations to permit direct global assessment of groundwater variability. However, observational estimates of terrestrial water storage (TWS) variations from the GRACE satellites largely represent groundwater storage variations on an interannual basis, save for high latitude/altitude (dominated by snow and ice) and wet tropical (surface water) regions. A figure maps changes in mean annual TWS from 2009 to 2010, based on GRACE, reflecting hydroclimatic conditions in 2010. Severe droughts impacted Russia and the Amazon, and drier than normal weather also affected the Indochinese peninsula, parts of central and southern Africa, and western Australia. Groundwater depletion continued in northern India, while heavy rains in California helped to replenish aquifers that have been depleted by drought and withdrawals for irrigation, though they are still below normal levels. Droughts in northern Argentina and western China similarly abated. Wet weather raised aquifer levels broadly across western Europe. Rains in eastern Australia caused flooding to the north and helped to mitigate a decade long drought in the south. Significant reductions in TWS seen in the coast of Alaska and the Patagonian Andes represent ongoing glacier melt, not groundwater depletion. Figures plot time series of zonal mean and global GRACE derived non-seasonal TWS anomalies (deviation from the mean of each month of the year) excluding Greenland and Antarctica. The two figures show that 2010 was the driest year since 2003. The drought in the Amazon was largely responsible, but an excess of water in 2009 seems to have buffered that drought to some extent. The drying trend in the 25-55 deg S zone is a combination of Patagonian glacier melt and drought in parts of Australia.

Rodell, Matthew↗

DOE OSTI2019

An alternative approach for MLE calculation in nonlinear continuous dynamic systems

As an important metric to tell if a nonlinear dynamic system has a singular attractor or divergent trajectory, the maximal Lyapunov exponent (MLE) can be calculated from either system models or time series of state variable measurement. However, in the real world, due to inaccurate models, measurement noise, and the fact that sometimes state variables cannot be measured directly, it is very difficult to get an accurate MLE, which limits its application in, for example, in prediction of a nonlinear physical system (e. g. power systems, etc.) behavior. To overcome these factors, this paper proposed a trajectory-estimation-based MLE calculation approach. The proposed approach addressed how to calculate the MLE when state variables cannot be accessed directly, and uncertainties in system models, as well as noise in measurements. The simulation results shows that the proposed approach is able to handle well the nonlinear measurement functions between state variables and measurements, and get better results than pure model-based approaches or measurement-based approaches in front of measurement noise and model uncertainties.

maximal Lyapunov exponents, nonlinear differential↗

DOE OSTI2024

Acceleration of Solvation Free Energy Calculation via Thermodynamic Integration Coupled with Gaussian Process Regression and Improved Gelman–Rubin Convergence Diagnostics

The determination of the solvation free energy of ions and molecules holds profound importance across a spectrum of applications spanning chemistry, biology, energy storage, and the environment. Molecular dynamics simulations are powerful tools for computing this critical parameter. Nevertheless, the accurate and efficient calculation of the solvation free energy becomes a formidable endeavor when dealing with complex systems characterized by potent Coulombic interactions and sluggish ion dynamics and, consequently, slow transition across various metastable states. Here, in the present study, we expose limitations stemming from the conventional calculation of the statistical inefficiency g in the thermodynamic integration method, a factor that can hinder the determination of convergence of the solvation free energy and its associated uncertainty. Instead, we propose a robust scheme based on Gelman–Rubin convergence diagnostics. We leverage this improved estimation of uncertainties to introduce an innovative accelerated thermodynamic integration method based on the Gaussian Process regression. This methodology is applied to the calculation of the solvation free energy of trivalent rare-earth elements immersed in ionic liquids, a scenario in which the aforementioned challenges render standard approaches ineffective. The proposed method proves to be effective in computing solvation free energy in situations where traditional thermodynamic integration methods fall short.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2011

Observability and Estimation of Distributed Space Systems via Local Information-Exchange Networks

Spacecraft formation flying involves the coordination of states among multiple spacecraft through relative sensing, inter-spacecraft communication, and control. Most existing formation-flying estimation algorithms can only be supported via highly centralized, all-to-all, static relative sensing. New algorithms are proposed that are scalable, modular, and robust to variations in the topology and link characteristics of the formation exchange network. These distributed algorithms rely on a local information exchange network, relaxing the assumptions on existing algorithms. Distributed space systems rely on a signal transmission network among multiple spacecraft for their operation. Control and coordination among multiple spacecraft in a formation is facilitated via a network of relative sensing and interspacecraft communications. Guidance, navigation, and control rely on the sensing network. This network becomes more complex the more spacecraft are added, or as mission requirements become more complex. The observability of a formation state was observed by a set of local observations from a particular node in the formation. Formation observability can be parameterized in terms of the matrices appearing in the formation dynamics and observation matrices. An agreement protocol was used as a mechanism for observing formation states from local measurements. An agreement protocol is essentially an unforced dynamic system whose trajectory is governed by the interconnection geometry and initial condition of each node, with a goal of reaching a common value of interest. The observability of the interconnected system depends on the geometry of the network, as well as the position of the observer relative to the topology. For the first time, critical GN&C (guidance, navigation, and control estimation) subsystems are synthesized by bringing the contribution of the spacecraft information-exchange network to the forefront of algorithmic analysis and design. The result is a formation estimation algorithm that is modular and robust to variations in the topology and link properties of the underlying formation network.

Fathpour, Nanaz↗

DOE OSTI2025

Tidal–hydrological dynamics of water temperature across freshwater forested wetlands on the northeastern Pacific coast

Abstract Tidal freshwater forests were once extensive across temperate coastlines, but loss and fragmentation have made estimation of their ecosystem functions challenging. We measured water temperature for 2 years in three Sitka spruce tidal forests, a restoration site, and an adjacent emergent marsh on the Columbia River, Washington, United States. We assessed spatial variability of water temperature within sites including the effects of hydrology, differences among bay and tributary tidal forests, and differences between the tidal forests and the mainstem Columbia, the restoration site, and the emergent marsh. The tidal forests nearest to the bay had lower interior water temperatures than their channel confluences by up to 2.5°C (weekly median temperature) and 2.0°C (weekly maximum temperature), with most cooling occurring during the low‐flow months of July–September. Tributary sites had maximum temperatures up to 1.9°C cooler than bay sites and 4.2°C cooler than the mainstem. Temperatures in the two bay sites decreased by −0.16°C/100 m and −0.07°C/100 m, on average. The restoration site had the smallest within‐site temperature gradient. Differences in maximum temperatures were greatest when tidal range was low, while higher tidal ranges were associated with warmer and more variable site interiors relative to their confluences. These results suggest that water temperatures in these tidal forests can provide temperature refugia for cold water biota including salmon.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Scalable 3D reconstruction for X-ray single particle imaging with online machine learning

X-ray free-electron lasers offer unique capabilities for measuring the structure and dynamics of biomolecules, helping us understand the basic building blocks of life. Notably, high-repetition-rate free-electron lasers enable single particle imaging, where individual, weakly scattering biomolecules are imaged under near-physiological conditions with the opportunity to access fleeting states that cannot be captured in cryogenic or crystallized conditions. Existing X-ray single particle reconstruction algorithms, which estimate the particle orientation for each image independently, are slow and memory-intensive when handling the massive datasets generated by emerging free-electron lasers. Here, we introduce X-RAI (X-Ray single particle imaging with Amortized Inference), an online reconstruction framework that estimates the structure of 3D macromolecules from large X-ray single particle datasets. X-RAI consists of a convolutional encoder, which amortizes pose estimation over large datasets, as well as a physics-based decoder, which employs an implicit neural representation to enable high-quality 3D reconstruction in an end-to-end, self-supervised manner. We demonstrate that X-RAI achieves state-of-the-art performance for small-scale datasets in simulation and challenging experimental settings and demonstrate its unprecedented ability to process large datasets containing millions of diffraction images in an online fashion. These abilities signify a paradigm shift in X-ray single particle imaging towards real-time reconstruction.

Computer science↗

DOE OSTI2023

Eco-PiNN: A Physics-informed Neural Network for Eco-toll Estimation

The eco-toll estimation problem quantifies the expected environmental cost (e.g., energy consumption, exhaust emissions) for a vehicle to travel along a path. This problem is important for societal applications such as eco-routing, which aims to find paths with the lowest exhaust emissions or energy need. The challenges of this problem are threefold: (1) the dependence of a vehicle's eco-toll on its physical parameters; (2) the lack of access to data with eco-toll information; and (3) the influence of contextual information (i.e. the connections of adjacent segments in the path) on the eco-toll of road segments. Prior work on eco-toll estimation has mostly relied on pure data-driven approaches and has high estimation errors given the limited training data. To address these limitations, we propose a novel Eco-toll estimation Physics-informed Neural Network framework (Eco-PiNN) using three novel ideas, namely, (1) a physics-informed decoder that integrates the physical laws governing vehicle dynamics into the network, (2) an attention-based contextual information encoder, and (3) a physics-informed regularization to reduce overfitting. Experiments on real-world heavy-duty truck data show that the proposed method can greatly improve the accuracy of eco-toll estimation compared with state-of-the-art methods.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1981

Solar EUV energy budget of the thermosphere

The considered study represents an extension of investigations reported by Torr et al. (1980). The earlier investigations are concerned with a quantification of thermospheric UV energy partitions for steady state conditions. The heating efficiency was determined as a function of altitude for selected conditions. Its value was found to vary dynamically as a function of altitude, season, latitude, and solar cycle. The steady state solution reported earlier is extended in the current study to a time dependent solution over a diurnal cycle. It is pointed out that the reported results will make necessary a significant revision of thermospheric models. Thus, estimates of additional sources such as Joule heating obtained from global thermospheric circulation models will require reevaluation.

Torr, M. R.↗

NASA NTRS2012

NASA Occupant Protection Standards Development

Historically, spacecraft landing systems have been tested with human volunteers, because analytical methods for estimating injury risk were insufficient. These tests were conducted with flight-like suits and seats to verify the safety of the landing systems. Currently, NASA uses the Brinkley Dynamic Response Index to estimate injury risk, although applying it to the NASA environment has drawbacks: (1) Does not indicate severity or anatomical location of injury (2) Unclear if model applies to NASA applications. Because of these limitations, a new validated, analytical approach was desired. Leveraging off of the current state of the art in automotive safety and racing, a new approach was developed. The approach has several aspects: (1) Define the acceptable level of injury risk by injury severity (2) Determine the appropriate human surrogate for testing and modeling (3) Mine existing human injury data to determine appropriate Injury Assessment Reference Values (IARV). (4) Rigorously Validate the IARVs with sub-injurious human testing (5) Use validated IARVs to update standards and vehicle requirement

Somers, Jeffrey↗

NASA NTRS2011

Recent Rates of Forest Harvest and Conversion in North America

Incorporating ecological disturbance into biogeochemical models is critical for estimating current and future carbon stocks and fluxes. In particular, anthropogenic disturbances, such as forest conversion and wood harvest, strongly affect forest carbon dynamics within North America. This paper summarizes recent (2000.2008) rates of extraction, including both conversion and harvest, derived from national forest inventories for North America (the United States, Canada, and Mexico). During the 2000s, 6.1 million ha/yr were affected by harvest, another 1.0 million ha/yr were converted to other land uses through gross deforestation, and 0.4 million ha/yr were degraded. Thus about 1.0% of North America fs forests experienced some form of anthropogenic disturbance each year. However, due to harvest recovery, afforestation, and reforestation, the total forest area on the continent has been roughly stable during the decade. On average, about 110 m3 of roundwood volume was extracted per hectare harvested across the continent. Patterns of extraction vary among the three countries, with U.S. and Canadian activity dominated by partial and clear ]cut harvest, respectively, and activity in Mexico dominated by conversion (deforestation) for agriculture. Temporal trends in harvest and clearing may be affected by economic variables, technology, and forest policy decisions. While overall rates of extraction appear fairly stable in all three countries since the 1980s, harvest within the United States has shifted toward the southern United States and away from the Pacific Northwest.

Masek, Jeffrey G.↗

DOE OSTI2020

Data-driven modeling and control of dynamical systems using Koopman and Perron-Frobenius operators

This dissertation studies the data-driven modeling and control problem of nonlinear systems by exploiting the linear operator theoretic framework involving Koopman and Perro-Frobenius operator. A systematic linear-operator based controller design procedure has been established, which can be used to solve a variety of nonlinear control problems, including feedback stabilization using control Lyapunov functions, optimal quadratic regulation using Koopman eigenfunctions and convex optimization formulation of optimal control problem using P-F and Koopman operator approximation. As the core of data-driven modeling, we first propose a new algorithm for the finite-dimensional approximation of the linear transfer Koopman and Perron-Frobenius operator from time-series data. We argue that the existing approach for the finite-dimensional approximation of these transfer operators such as Dynamic Mode Decomposition (DMD) and Extended Dynamic Mode Decomposition (EDMD) do not capture two important properties of these operators, namely positivity and Markov property. The algorithm we propose preserves these two properties. We call the proposed algorithm as naturally structured DMD (NSDMD) since it retains the inherent properties of these operators. Naturally structured DMD algorithm leads to a better approximation of the steady-state dynamics of the system regarding computing Koopman and Perron- Frobenius operator eigenfunctions and eigenvalues. However, preserving positivity property is critical for capturing the real transient dynamics of the system. This positivity property of the transfer operators and it's finite-dimensional approximation play an important role for controller and estimator design of nonlinear systems. To solve the feedback stabilization problem for nonlinear control systems, we tried to take advantage of the Koopman operator framework. The Koopman operator approach provides a linear representation for a nonlinear dynamical system and a bilinear representation for a nonlinear control system. The problem of feedback stabilization of a nonlinear control system is then transformed to the stabilization of a bilinear control system. We propose a control Lyapunov function (CLF)-based approach for the design of stabilizing feedback controllers for the bilinear system. The search for finding a CLF for the bilinear control system is formulated as a convex optimization problem. This leads to a schematic procedure for designing CLF-based stabilizing feedback controllers for the bilinear system and hence the original nonlinear system. Another advantage of the proposed controller design approach outlined in this dissertation is that it does not require explicit knowledge of system dynamics. In particular, the bilinear representation of a nonlinear control system in the Koopman eigenfunction space can be obtained from time-series data. Next, we study the optimal quadratic regulation problem for nonlinear systems. The linear operator theoretic framework involving the Koopman operator is used to lift the dynamics of nonlinear control system to an infinite-dimensional bilinear system. The optimal quadratic regulation problem for nonlinear system is formulated in terms of the finite-dimensional approximation of the bilinear system. A convex optimization-based approach is proposed for solving the quadratic regulator problem for bilinear system. We applied a variety of examples and compared the simulation results between our framework and conventional LQR control using linearized model. For more general optimal control problems, we provide a density-function based convex formulation for the optimal control problem of the nonlinear system. The convex formulation relies on the duality result in the stability theory of a dynamical system involving density function and Perron-Frobenius operator. The optimal control problem is formulated as an infinite-dimensional convex optimization program. The finite-dimensional approximation of the optimization problem relies on the recent advances made in the data-driven computation of the Koopman operator, which is dual to the Perron-Frobenius operator. Simulation results are presented to demonstrate the application of the developed framework.

Huang, Bowen↗

DOE OSTI2020

Leveraging Cell Expansion Sensing in State of Charge Estimation: Practical Considerations

Measurements such as current and terminal voltage that are typically used to determine the battery’s state of charge (SOC) are augmented with measured force associated with electrode expansion as the lithium intercalates in its structure. The combination of the sensed behavior is shown to improve SOC estimation even for the lithium ion iron phosphate (LFP) chemistry, where the voltage–SOC relation is flat (low slope) making SOC estimation using measured voltage difficult. For the LFP cells, the measured force has a non-monotonic F–SOC relationship. This presents a challenge for estimation as multiple force values can correspond to the same SOC. The traditional linear quadratic estimator can be driven to an incorrect SOC value. To address these difficulties, a novel switching estimation gain is used based on determining the operating region that corresponds to the actual SOC. Moreover, a drift in the measured force associated with a shift of the cell SOC–expansion behavior over time is addressed with a bias estimator for the force signal. The performance of Voltage-based (V) and Voltage and Force-based (V&F) SOC estimation algorithms are then compared and evaluated against a desired ±5% absolute error bound of the SOC using a dynamic stress test current protocol that tests the proposed estimation scheme across wide range of SOC and current rates.

25 ENERGY STORAGE↗