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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 1,261 records · Page 70

Estimation of unmodeled forces on a low-thrust space vehicle

The application of a sequential estimation algorithm, which compensates for random errors in the dynamic model, to the problem of estimating the state of a continuously thrusting solar electric propulsion space vehicle is investigated. The dynamic model errors, due to random anomalies in the propulsion system, are approximated successfully by both first order and second order Gauss-Markov processes to obtain a more accurate and stable orbit determination algorithm. The importance of correct dynamic and measurement modeling in achieving accurate estimates is demonstrated.

Tapley, B. D.↗

Studying QED 3 with radial quantization on the lattice: Free limit

To investigate the three-dimensional quantum electrodynamics in the radial quantization on the lattice, the lattice action is constructed and the free limit is studied on 𝑆 2 × ℝ. With the overlap fermion, it is numerically verified that the important symmetries of the theory can be realized on the lattice. The analytic correlators are derived and compared to the lattice results, which agree including the overall normalization. The 𝑂⁡(𝑎 2 ) scaling is confirmed toward the analytic value in the continuum limit, and the number of reproduced excited states is estimated heuristically for the first few refinement levels. Our study helps us identify the features of the theory that we can study on the icosahedral lattice without fine-tuning.

Boyle, Peter A. [Brookhaven National Laboratory (B↗

A comparison of the effects of small nonlinearities on several estimation schemes.

A variety of techniques are available for estimating the states of nonlinear dynamic systems from noisy data. These procedures are generally equivalent when applied to linear systems. This paper investigates the difference between several of these procedures in the presence of small dynamic and observational nonlinearities. In particular, it examines one least square batch processing algorithm, and three recursive algorithms similar to the Kalman filter. To first order, all the estimators have the same covariance. Expressions for the means, however, show that each estimator has a different bias. The examples presented show that the biases can be a strong function of such parameters as initial covariances and number of data points being considered.

Conrad, B.↗

Whose Gas is it anyway? Differentiating the Source of a Large Soil Vapor Plume beneath Two Adjacent Waste Sites - 20487

DOE contractor CH2M Hill Plateau Remediation Company is currently responsible for conducting groundwater contamination monitoring at several RCRA treatment, storage, and disposal units located on the Hanford Site in Richland, Washington State. The Nonradioactive Dangerous Waste Landfill treatment, storage, and disposal unit presents a distinct groundwater monitoring problem because of a large multi-contaminant soil vapor plume beneath it that is a likely source of low-level volatile organic compound groundwater contamination. Adjacent to Nonradioactive Dangerous Waste Landfill is the Solid Waste Landfill. Volatile organic compounds are inventory components of both the Nonradioactive Dangerous Waste Landfill and the Solid Waste Landfill. Therefore, it is possible that both sites could be contributing to the soil vapor plume. For regulatory purposes, it is important to differentiate which site is the primary contributor of volatile organic compounds to the plume. An approach was developed to identify the primary volatile organic compound source of the soil vapor plume beneath Nonradioactive Dangerous Waste Landfill and Solid Waste Landfill. The site conceptual model hypothesis of vapor-phase volatile organic compound transport to the dissolved phase in groundwater was tested by a simple mathematical model of vapor/liquid equilibrium concentrations at the groundwater/air interface. Once it was shown that vapor-phase volatile organic compound transport to groundwater was a valid conceptual model for Nonradioactive Dangerous Waste Landfill and Solid Waste Landfill, spatial and statistical methods were used to determine the primary site contributing to the majority of volatile organic compounds to the soil vapor plume. Average groundwater chloroform, tetrachloroethene, and trichloroethene concentrations from Nonradioactive Dangerous Waste Landfill and Solid Waste Landfill monitoring network wells were plotted on maps of the facilities and immediate vicinities and compared to soil vapor sampling probe locations. Principal component analysis and mixing ratios were used to identify source contributions of each treatment, storage, and disposal unit to the plume. Results of the vapor/liquid equilibrium concentrations mathematical model showed that transport phenomena outweigh steady-state equilibria. Estimated vapor/liquid equilibrium concentrations were considerably lower than soil vapor measurements. The results indicate that dynamic vadose zone and groundwater factors such as decreased vapor concentrations with depth, vapor dilution from dispersion in the vadose zone, and advective and diffusional volatile organic compound dilution in groundwater result in groundwater volatile organic compound concentrations much less than would be measured under steady-state equilibrium conditions. Site source contribution differentiation by principal component analysis and mixing ratios was inconclusive using actual soil gas data because of the similarity in concentration values in both datasets for Nonradioactive Dangerous Waste Landfill and Solid Waste Landfill. Similar data populations suggest mixing of the vapor contributions from both sites by dispersion through the soil matrix pore spaces. However, when groundwater volatile organic compound data were compared between the Nonradioactive Dangerous Waste Landfill and Solid Waste Landfill monitoring networks, Solid Waste Landfill mean concentrations were higher, suggesting more vapor-phase volatile organic compound transport to groundwater at those locations. Simulated volatile organic compound soil vapor and groundwater datasets created to test the methods developed for this study show that the method can be successful in source differentiation when significantly different datasets are compared. This paper will describe a method of testing a conceptual model for vapor-phase contaminant transport to groundwater and for differentiating site sources of contaminants comprising a mixed-constituent soil vapor plume. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Patterns, drivers, and a predictive model of dam removal cost in the United States

Given the burgeoning dam removal movement and the large number of dams approaching obsolescence in the United States, cost estimating data and tools are needed for dam removal prioritization, planning, and execution. We used the list of removed dams compiled by American Rivers to search for publicly available reported costs for dam removal projects. Total cost information could include component costs related to project planning, dam deconstruction, monitoring, and several categories of mitigation activities. We compiled reported costs from 455 unique sources for 668 dams removed in the United States from 1965 to 2020. The dam removals occurred within 571 unique projects involving 1–18 dams. When adjusted for inflation into 2020 USD, cost of these projects totaled $\$1.522$ billion, with per-dam costs ranging from $\$1$ thousand (k) to $\$268.8$ million (M). The median cost for dam removals was $\$157$k, $\$823$k, and $\$6.2$M for dams that were< 5 m, between 5–10 m, and > 10 m in height, respectively. Geographic differences in total costs showed that northern states in general, and the Pacific Northwest in particular, spent the most on dam removal. The Midwest and the Northeast spent proportionally more on removal of dams less than 5 m in height, whereas the Northwest and Southwest spent the most on larger dam removals > 10 m tall. We used stochastic gradient boosting with quantile regression to model dam removal cost against potential predictor variables including dam characteristics (dam height and material), hydrography (average annual discharge and drainage area), project complexity (inferred from construction and sediment management, mitigation, and post-removal cost drivers), and geographic region. Dam height, annual average discharge at the dam site, and project complexity were the predominant drivers of removal cost. The final model had an R 2 of 57% and when applied to a test dataset model predictions had a root mean squared error of $\$5.09$M and a mean absolute error of $\$1.45$M, indicating its potential utility to predict estimated costs of dam removal. We developed a R shiny application for estimating dam removal costs using customized model inputs for exploratory analyses and potential dam removal planning.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Occupied and unoccupied electronic structures of an L-cysteine film studied by core-absorption and resonant photoelectron spectroscopies

Unoccupied and occupied electronic structures of an L-cysteine film have been studied by absorption and resonant photoelectron spectroscopies. Core absorptions at S-L, C-K, N-K, and O-K levels indicate that the lower unoccupied states are predominantly composed of oxygen-2p, carbon-2p, and sulfur-4s+3d orbitals, while higher unoccupied states may be attributed dominantly to nitrogen-np (n ≥ 3), oxygen-np (n ≥ 3), and sulfur-ns+md (n ≥ 4, m ≥ 3) orbitals. Resonant photoelectron spectra at S-L{sub 23} and O-K levels indicate that the highest occupied state is originated from sulfur-3sp orbitals, while oxygen-2sp orbitals contribute to the deeper valence states. The delocalization lifetimes of the oxygen-1s and sulfur-2p excited states are estimated from a core-hole clock method to be about 9 ± 1 and 125 ± 25 fs, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Multi-area parameter error identification for large power systems

Power grid model parameters may contain errors due to various reasons. Detecting and correcting parameter errors typically requires significant computational effort due to the size and complexity of the parameter database. While the normalized Lagrange multiplier (NLM) method can effectively detect, identify and correct parameter errors, its computational burden could rapidly grow with increasing system size. This paper addresses this issue by proposing a multi-area parameter error identification method. Each area has its own outlier detection tool for detecting the incorrect parameters and measurements within the area. On the other hand, due to the reduced redundancy at area boundaries, parameter errors on branches incident to boundary buses may not be detected. Such errors are subsequently detected by a coordination level estimator completing the system-wide parameter detection procedure. In conclusion, performance of the developed method is demonstrated using the IEEE 118-bus and 2000-bus Texas synthetic systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗

New observation and combined analysis of the Cs{sub 2} 0{sub g}{sup −}, 0{sub u}{sup +}, and 1{sub g} states at the asymptotes 6S{sub 1/2} + 6P{sub 1/2} and 6S{sub 1/2} + 6P{sub 3/2}

We report on new observations of the photoassociation spectroscopy of ultracold cesium molecules using a highly sensitive detection technique and a combined analysis with all observed electronic states. The technique is achieved by directly modulating the frequency of the trapping lasers of a magneto-optical trap. New observations of the Cs{sub 2}0{sub g}{sup −}, 0{sub u}{sup +}, and 1{sub g} states at the asymptotes 6S{sub 1/2} + 6P{sub 1/2} and 6S{sub 1/2} + 6P{sub 3/2} are reported. The spectral range is extended to the red detuning of 112 cm{sup −1} below the 6S{sub 1/2} + 6P{sub 3/2} dissociation limit. Dozens of vibrational levels of the ultracold Cs{sub 2}0{sub g}{sup −}, 0{sub u}{sup +}, and 1{sub g} states are observed for the first time. The available experimental binding energies of these states are analyzed simultaneously in a framework of the generalized LeRoy–Bernstein theory and the almost degenerate perturbation theory by Marinescu and Dalgarno [Phys. Rev. A: At., Mol., Opt. Phys. 52, 311 (1995)]. The unique atomic-related parameter c{sub 3} governing the dispersion forces of all the molecular states is estimated as (10.29 ± 0.05) a.u.

74 ATOMIC AND MOLECULAR PHYSICS↗

Optimal SCR Control Using Data-Driven Models

We present an optimal control solution for the urea injection for a heavy-duty diesel (HDD) selective catalytic reduction (SCR). The approach taken here is useful beyond SCR and could be applied to any system where a control strategy is desired and input-output data is available. For example, the strategy could also be used for the diesel oxidation catalyst (DOC) system. In this paper, we identify and validate a one-step ahead Kalman state-space estimator for downstream NOx using the bench reactor data of an SCR core sample. The test data was acquired using a 2010 Cummins 6.7L ISB production engine with a 2010 Cummins production aftertreatment system. We used a surrogate HDD federal test procedure (FTP), developed at Michigan Technological University (MTU), which simulates the representative transients of the standard FTP cycle, but has less engine speed/load points. The identified state-space model is then used to develop a tunable cost function that simultaneously minimizes NOx emissions and urea usage. The cost function is quadratic and univariate, thus the minimum can be computed analytically. We show the performance of the closed-loop controller in using a reduced-order discrete SCR simulator developed at MTU. Our experiments with the surrogate HDD-FTP data show that the strategy developed in this paper can be used to identify performance bounds for urea dose controllers.

diesel, emmissions, control, environment, modeling↗

A non-adiabatic dynamics study of octatetraene: The radiationless conversion from S{sub 2} to S{sub 1}

Simulation of the excited state dynamics of all-trans-1,3,5,7-octatetraene has been performed to investigate the ultrafast radiationless S{sub 2} → S{sub 1} internal conversion process. Multireference configuration interaction with single excitation method has been employed to optimize the equilibrium structure of the excited states, as well as the S{sub 2}/S{sub 1} conical intersection, and to investigate the non-adiabatic molecular dynamics of the S{sub 2}/S{sub 1} state transition. At the conical intersection, the molecule is found to be distorted from the original planar trans structure to a nearly perpendicular conformation around C{sub 3}−C{sub 4} bond, with the torsion angle being about 107°. Such structural change can result in mutual approaching of states S{sub 2} and S{sub 1} in energy, and drastically increase the nonadiabatic coupling between the two states by destroying the inter-state symmetry prohibition in the electronic wavefunctions. Surface-hopping molecular dynamics simulations are performed to describe the non-adiabatic process. Upon the Franck-Condon excitation to the S{sub 2} state, the molecule quickly twists its C{sub 3}−C{sub 4} bond and approaches the conical intersection region, where it can undergo efficient internal conversion to S{sub 1}. The decay time constant (τ) of S{sub 2} state is estimated to be around 251 fs by fitting the occupation number of average fraction of trajectories using an exponential damping function. This value is reasonably consistent with previous experimental measurements of around 300–400 fs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The QCD Equation of state and critical end-point estimates at O ( μ B 6 )

Here, we present results for the QCD Equation of State at non-zero chemical potentials corresponding to the conserved charges in QCD using Taylor expansion upto sixth order in the baryon number, electric charge and strangeness chemical potentials. The latter two are constrained by the strangeness neutrality and a fixed electric charge to baryon number ratio. In our calculations, we use the Highly Improved Staggered Quarks (HISQ) discretization scheme at physical quark masses and at different values of the lattice spacings to control lattice cut-off effects. Furthermore we calculate the pressure along lines of constant energy density, which serve as proxies for the freeze-out conditions and discuss their dependence on μ Β , which is necessary for hydrodynamic modelling near freezeout. We also provide an estimate of the radius of convergence of the Taylor series from the 6th order coefficients which provides a new constraint on the location of the critical end-point in the T-μ Β plane of the QCD phase diagram.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Distributed quantum sensing of multiple phases with fewer photons

Abstract Distributed quantum metrology has drawn intense interest as it outperforms the optimal classical counterparts in estimating multiple distributed parameters. However, most schemes so far have required entangled resources consisting of photon numbers equal to or more than the parameter numbers, which is a fairly demanding requirement as the number of nodes increases. Here, we present a distributed quantum sensing scenario in which quantum-enhanced sensitivity can be achieved with fewer photons than the number of parameters. As an experimental demonstration, using a two-photon entangled state, we estimate four phases distributed 3 km away from the central node, resulting in a 2.2 dB sensitivity enhancement from the standard quantum limit. Our results show that the Heisenberg scaling can be achieved even when using fewer photons than the number of parameters. We believe our scheme will open a pathway to perform large-scale distributed quantum sensing with currently available entangled sources.

Science & Technology - Other Topics↗

Nearly optimal state preparation for quantum simulations of lattice gauge theories

Here, we present several improvements to the recently developed ground-state preparation algorithm based on the quantum eigenvalue transformation for unitary matrices (QETU), apply this algorithm to a lattice formulation of U(1) gauge theory in (2+1) dimensions, as well as propose an alternative application of QETU, a highly efficient preparation of Gaussian distributions. The QETU technique was originally proposed as an algorithm for nearly optimal ground-state preparation and ground-state energy estimation on early fault-tolerant devices. It uses the time-evolution input model, which can potentially overcome the large overall prefactor in the asymptotic gate cost arising in similar algorithms based on the Hamiltonian input model. We present modifications to the original QETU algorithm that significantly reduce the cost for the cases of both exact and Trotterized implementation of the time evolution circuit. We use QETU to prepare the ground state of a U(1) lattice gauge theory in two spatial dimensions, explore the dependence of computational resources on the desired precision and system parameters, and discuss the applicability of our results to general lattice gauge theories. We also demonstrate how the QETU technique can be utilized for preparing Gaussian distributions and wave packets in a way which outperforms existing algorithms for as little as n q ≳ 2–5 qubits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Tall Tower Ammonia Observations and Emission Estimates in the U.S. Midwest

Abstract Atmospheric ammonia (NH 3 ) has increased dramatically as a consequence of the production of synthetic nitrogen (N) fertilizer and proliferation of intensive livestock systems. It is a chemical of environmental concern as it readily reacts with atmospheric acids to produce fine particulate matter and indirectly contributes to nitrous oxide (N 2 O) emissions. Here, we present the first tall tower observations of NH 3 within the U.S. Corn Belt for the period April 2017 through December 2018. Hourly average NH 3 mixing ratios were measured at 100 and 56 m above the ground surface and fluxes were estimated using a modified gradient approach. The highest NH 3 mixing ratios (>30 nmol mol −1 ) occurred during early spring and late fall, coinciding with the timing of fertilizer application within the region and the occurrence of warm air temperatures. Net ecosystem NH 3 exchange was greatest in spring and fall with peak emissions of about +50 nmol m −2 s −l . Annual NH 3 emissions estimated using state‐of‐the‐art inventories ranged from 0.6 to 1.4 × the mean annual gross tall tower fluxes (+2.1 nmol m −2 s −1 ). If the tall tower observations are representative of the Upper Midwest and broader U.S. Corn Belt regions, the annual gross emissions were +720 Gg NH 3 ‐N y −1 and +1,340 Gg NH 3 ‐N y −1 , respectively. Finally, considering the N 2 O budget over the same region, we estimated total reactive N emissions (i.e., N 2 O + NH 3 ) of approximately 1,790 Gg N y −1 from the U.S. Corn Belt, representing ~23% of the current annual new N input.

Griffis, Timothy J.↗

Well-to-Wheels Analysis of Compressed Natural Gas and Ethanol from Municipal Solid Waste

The amount of municipal solid waste (MSW) generated in the United States was estimated at 254 million wet tons in 2013, and around half of that generated waste was landfilled. There is a huge potential in recovering energy from that waste, since around 60% of landfilled material is biomass-derived waste that has high energy content. In addition, diverting waste for fuel production avoids huge fugitive emissions from landfills, especially uncontrolled CH 4 emissions, which are the third largest anthropogenic CH 4 source in the United States. Lifecycle analysis (LCA) is typically used to evaluate the environmental impact of alternative fuel production pathways. LCA of transportation fuels is called well-to-wheels (WTW) and covers all stages of the fuel production pathways, from feedstock recovery (well) to vehicle operation (wheels). In this study, the Greenhouse Gases, Regulated Emissions, and Energy Use in Transportation (GREET ® ) model developed by Argonne National Laboratory is used to evaluate WTW greenhouse gas (GHG) emissions and fossil fuel consumption of waste-derived fuels. Two waste-to-energy (WTE) pathways have been evaluated – one for compressed natural gas (CNG) production using food waste via anaerobic digestion, and the other for ethanol production from yard trimmings via fermentation processes. Because the fuel production pathways displace current waste management practices (i.e., landfilling waste), we use a marginal approach that considers only the differences in emissions between the counterfactual case and the alternative fuel production case.

03 NATURAL GAS↗

A Stabilizer Framework for the Contextual Subspace Variational Quantum Eigensolver and the Noncontextual Projection Ansatz

Quantum chemistry is a promising application for noisy intermediate-scale quantum (NISQ) devices. However, quantum computers have thus far not succeeded in providing solutions to problems of real scientific significance, with algorithmic advances being necessary to fully utilize even the modest NISQ machines available today. We discuss a method of ground state energy estimation predicated on a partitioning of the molecular Hamiltonian into two parts: one that is noncontextual and can be solved classically, supplemented by a contextual component that yields quantum corrections obtained via a Variational Quantum Eigensolver (VQE) routine. This approach has been termed Contextual Subspace VQE (CS-VQE); however, there are obstacles to overcome before it can be deployed on NISQ devices. The problem we address here is that of the ansatz, a parametrized quantum state over which we optimize during VQE; it is not initially clear how a splitting of the Hamiltonian should be reflected in the CS-VQE ansätze. We propose a “noncontextual projection” approach that is illuminated by a reformulation of CS-VQE in the stabilizer formalism. This defines an ansatz restriction from the full electronic structure problem to the contextual subspace and facilitates an implementation of CS-VQE that may be deployed on NISQ devices. We validate the noncontextual projection ansatz using a quantum simulator and demonstrate chemically precise ground state energy calculations for a suite of small molecules at a significant reduction in the required qubit count and circuit depth.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Impacts of Disturbance History on Forest Carbon Stocks and Fluxes: Merging Satellite Disturbance Mapping with Forest Inventory Data in a Carbon Cycle Model Framework

Forest carbon stocks and fluxes are highly dynamic following stand-clearing disturbances from severe fire and harvest and this presents a significant challenge for continental carbon budget assessments. In this work we use forest inventory data to parameterize a carbon cycle model to represent post-disturbance carbon trajectories of carbon pools and fluxes for specific forest types growing in high and low site productivity class settings. We then apply these trajectories to landscapes and regions based on forest age distributions derived from either the FIA data or from Landsat time series stacks (1985-2006) for 54 representative scenes throughout most of the conterminous United States. We estimate the net carbon uptake in forests caused by post-disturbance growth and decomposition ("regrowth sink") for forested regions across the country. At the landscape scale, the prevailing condition of positive net ecosystem productivity (NEP) is in stark contrast to local patches with large sources, particularly in the west where fires and clear cuts create contiguous disturbed patches. At the continental scale, regional differences in disturbance rates reflect management patterns of high disturbance rates in the Southeastern and South Central states, and lower disturbance rates in the Northeast and Northern Lakes States. Despite low contemporary disturbance rates in the Northeast and Northern Lakes States (0.61 and 0.74% y(exp −1)), the regrowth sink there remains of moderate to large strength (88 and 57 g C m(exp −2) y(exp −1)) owing to the continued legacy from historical clearing. Large regrowth sinks are also found in the Southeast, South Central, and Pacific Southwest regions (85, 86, and 95 g C m(exp −2) y(exp −1)) where disturbance rates also tend to be higher (1.59, 1.38, and 0.93% y(exp −1)). Overall, the Landsat-derived disturbance rates are elevated relative to FIA-derived rates (1.19 versus 0.93% y(exp −1)) particularly for western regions. The differences only modestly adjust regional- and continental-scale carbon budgets, reducing NEP from forest regrowth by about 8%.

carbon↗

Evaluating the photophysical and photochemical characteristics of green-emitting cerium(III) mono-cyclooctatetraenide complexes

The photophysical and photochemical reactivity of the organometallic mono(cyclooctatetraenide)-Ce(III) complexes: [(C 8 H 8 )Ce(μ-X)(THF) 2 ] 2 X = O 3 SCF 3 - (1), Cl - (2), were studied. Here, in the course of these studies, a new polymorph of [(C 8 H 8 )Ce(μ-O 3 SCF 3 )(THF) 2 ] 2 (1) was described. Photoluminescence (PL) studies of 1 and 2 showed characteristic excitation and emission bands in the visible region, with bright green light emission under light irradiation from states corresponding to the 5d → 4f transition. Complexes 1 and 2 exhibit relatively long lifetime of 205.4 ± 0.2 and 145.8 ± 0.4 ns respectively. And the quantum yields (Φ) for 1 and 2 are 0.180 and 0.068 respectively. Electrochemical studies were performed on complexes 1 and 2 with a reversible Ce(III)/Ce(IV) redox couple recorded at $E_{1/2}$ = -1.53 V versus the Fc/Fc + for 2. Complex 1 shows an irreversible Ce(III/IV) oxidation wave. Complexes 1 and 2 revealed strongly-reducing, estimated, excited state reduction potentials ($E^*_{1/2}$) of -3.31 and -4.02 V versus the Fc/Fc + respectively, with small Stokes shifts of 0.12 eV. With their associated relatively long lifetimes, small Stokes shifts and large, negative $E^*_{1/2}$ values, both complexes were evaluated as potential photosensitisers for halogen atom transfer (XAT) using a test reaction of the dehalogenation of benzyl chloride.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗