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At least 145 records · Page 8

Mode-specific pressure effects on the relaxation of an excited nitromethane molecule in an argon bath

The vibrational and rotational mode-specific relaxations of CH 3 NO 2 with 50 kcal/mol of initial internal energy in an argon bath is computed at 300 K at pressures of 10-400 atm. This work uses archived information from our previously published [J. Chem. Phys. 142, 014303 (2015)] molecular dynamics simulations and employs our previous published [J. Chem. Phys. 151, 034303 (2019)] method for projecting time-dependent Cartesian velocities onto normal mode eigenvectors. The computed relaxations cover three types of energies: vibrational, rotational, and Coriolis. In general, rotational and Coriolis relaxations in all modes are initially fast followed by an orders of magnitude slower relaxation. For all modes, that slower relaxation rate is approximately comparable to the vibrational relaxation rate. For all three types of energies, there are small-scale mode-to-mode variations. Of particular prominence is the exceptionally fast relaxation shared in common by the external rotation about the C-N axis, the internal hindered rotation of the CH 3 group relative to the NO 2 group, and the symmetric stretch of the CH 3 group.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Depth-First Search Image Chasing

This presentation contains results from work on an active NNSS Site-directed research and development (SDRD) project: NLV-019-20. It describes a new algorithm for "few-angle tomography", which can be used to reconstruct an approximation to an object from limited quantities or radiographs under specific conditions. This presentation is an initial documentation of research results thus-far, and we would like to share these methods with colleagues at Lawrence Livermore National Lab who have an expertise in the area of few-angle tomography. Sharing this presentation will be done via email and or teleconference amongst DoE personnel. In the future, we would also like to share these results with collaborators from Academia as well.

97 MATHEMATICS AND COMPUTING↗

Wind power costs driven by innovation and experience with further reductions on the horizon

The costs of wind power have declined to levels on par with or below those of conventional sources in many parts of the world. Wind power has become one of the fastest-growing sources of new electricity generation. We take stock of wind power cost evolution over the past 20 years, review methodologies commonly used for cost assessment, discuss the potential for continued cost reduction, and identify anticipated cost and value drivers. Our scope includes both onshore and offshore wind technologies. We draw from a vast body of literature on these topics to highlight key trends, approaches, and limitations. Furthermore, we discuss strategies for wind power assets to enhance their marginal economic value to the broader power system and consumers. We identify a myriad of factors that are expected to influence the future cost and value of wind power, including siting, project scale, turbine size, operational synergies, commodity prices, advancements in turbine technologies, enhanced management of the wind resource, and novel control technologies that provide value for the electricity grid. Because the common methods for forecasting future costs each have their own strengths and weaknesses, we find the best insights are elicited from a combination of methods. Overall, researchers and analysts anticipate further sizable cost reductions for onshore and offshore wind. Midrange forecasts for levelized cost of energy in 2050 are generally between $20 and $30/MWh for onshore wind and $40 and $60/MWh for offshore wind, a reduction to approximately half of today's levels. Optimistic forecasts anticipate these levels as early as 2030.

17 WIND ENERGY↗

The gravitational lensing imprints of DES Y3 superstructures on the CMB: a matched filtering approach

Low-density cosmic voids gravitationally lens the cosmic microwave background (CMB), leaving a negative imprint on the CMB convergence |$\kappa$|⁠. This effect provides insight into the distribution of matter within voids, and can also be used to study the growth of structure. We measure this lensing imprint by cross-correlating the Planck CMB lensing convergence map with voids identified in the Dark Energy Survey Year 3 (DES Y3) data set, covering approximately 4200 deg|$^2$| of the sky. We use two distinct void-finding algorithms: a 2D void-finder that operates on the projected galaxy density field in thin redshift shells, and a new code, Voxel, which operates on the full 3D map of galaxy positions. We employ an optimal matched filtering method for cross-correlation, using the Marenostrum Institut de Ciències de l’Espai N-body simulation both to establish the template for the matched filter and to calibrate detection significances. Using the DES Y3 photometric luminous red galaxy sample, we measure |$A_\kappa$|⁠, the amplitude of the observed lensing signal relative to the simulation template, obtaining |$A_\kappa = 1.03 \pm 0.22$| (⁠|$4.6\sigma$| significance) for Voxel and |$A_\kappa = 1.02 \pm 0.17$| (⁠|$5.9\sigma$| significance) for 2D voids, both consistent with Lambda cold dark matter expectations. We additionally invert the 2D void-finding process to identify superclusters in the projected density field, for which we measure |$A_\kappa = 0.87 \pm 0.15$| (⁠|$5.9\sigma$| significance). The leading source of noise in our measurements is Planck noise, implying that data from the Atacama Cosmology Telescope, South Pole Telescope and CMB-S4 will increase sensitivity and allow for more precise measurements.

79 ASTRONOMY AND ASTROPHYSICS↗

Glycolate Analysis in Tank 22: Developing and Testing Analytical Methods for the Savannah River Site Liquid Waste System

Researchers developed and tested a range of techniques to support a low mg/L Limit of Quantitation (LOQ) of glycolate in radioactive Tank 22 waste solution by Ion Chromatography (IC) and by proton NMR. For the IC method, Dionex OnGuard II cartridges were tested as a means of removing alkali earth and transition metals that can interfere during ion chromatography applications especially when analyzing for low-concentration, chelating analytes. Additionally, concentrations of nitrate in the raw Tank 22 sample (5,000 to 10,000 mg/L) were managed by using reasonable levels of sample dilution. The resulting IC performance quality was enhanced by improving the baseline, increasing sensitivity [Limit of Quantitation (LOQ) of 12 mg/L and Limit of Detection (LOD) of 4.0 mg/L], and resolving analytes into well-defined Gaussian peaks when using the Dionex OnGuard II H⁺ cartridges to remove matrix interferences. High concentrations of nitrate limited the performance of the IC method. To achieve an acceptable baseline, samples with high nitrate content require more dilution, resulting in higher detection limits. Tests on samples with higher concentrations of nitrate (Tank 30 and 32 supernate with approximately 150000 mg/L nitrate) suggested that IC detection limits for glycolate in these samples would be > 500 mg/L. Thus, an LOQ of 12 mg/L is not feasible by this IC method on evaporator feed samples. An alternative method of glycolate analysis, using proton nuclear magnetic resonance (H NMR), was developed by the research team. In initial tests, the H NMR technique provided reasonable quantitation of glycolate in Tank 22 conditions by direct observation of the liquid. The H NMR method may provide improved detection limits for solutions with higher nitrate concentrations. We recommend further development of this analysis for high nitrate LWS samples such as evaporator feed and evaporator drop tank content. A method for pretreatment of samples using crystalline silicotitanate (CST) was developed and tested. The objective of the pretreatment was to facilitate analysis of samples with higher levels of radioactivity. The pretreatment did not influence the glycolate concentration in solution, and the pretreatment is projected to reduce Cs 137 activity in a sample by a factor of 16,200. The double strike CST pretreatment was demonstrated and would allow milliliters of higher activity samples to be transferred from the Shielded Cells and handled in a containment unit for glycolate analysis. The various studies validated IC and H NMR methods for glycolate analysis, defined the range of applicability, and demonstrated key supporting analytical protocols. Based on the results, high quality glycolate analysis of Tank 22 is feasible down to approximately 12 mg/L, with the potential for broader applicability of the methods to other conditions in the Savannah River Site Liquid Waste System (LWS).

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Global stochastic optimization of stellarator coil configurations

In the construction of a stellarator, the manufacturing and assembling of the coil system is a dominant cost. These coils need to satisfy strict engineering tolerances, and if those are not met the project could be cancelled as in the case of the National Compact Stellarator Experiment (NCSX) project. Therefore, our goal is to find coil configurations that increase construction tolerances without compromising the performance of the magnetic field. In this paper, we develop a gradient-based stochastic optimization model which seeks robust stellarator coil configurations in high dimensions. In particular, we design a two-step method: first, we perform an approximate global search by a sample efficient trust-region Bayesian optimization; second, we refine the minima found in step one with a stochastic local optimizer. To this end, we introduce two stochastic local optimizers: BFGS applied to the sample average approximation; and Adam, equipped with a control variate for variance reduction. Numerical simulations performed on a W7-X-like coil configuration demonstrate that our global optimization approach finds a variety of promising local solutions at less than 0.1% of the cost of previous work, which considered solely local stochastic optimization.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Origin of the Low-Energy Enhancement of the γ-Ray Strength Function

The low-energy enhancement (LEE) in γ-ray strength functions has been experimentally identified in a large number of nuclei during the past two decades; however, the origin of the enhancement is not fully understood. Building on previous theoretical work, we investigate the LEE and its relation to the scissors mode (SM) with an independent theoretical approach. We apply a novel angular-momentum-projected shell-model method that explicitly endows degrees of freedom to describe the scissors motion. Taking the recently measured γ-ray strength functions in Neodymium isotopes as examples, we find that the LEE arises from a quasi-free scissors motion appearing only in weakly-deformed nuclei, which can be viewed as an approximate free-rotation of neutrons with respect to protons. This leads us to propose a new type of collective motion, scissors rotation, to contrast the scissors vibration widely known in well-deformed nuclei. The observed LEE is naturally interpreted as the first evidence for this collective excitation mode.

Collective models↗

Spatio-Temporal Surrogates for Interaction of a Jet with High Explosives: Part II - Clustering Extremely High-Dimensional Grid-Based Data

Building an accurate surrogate model for the spatio-temporal outputs of a computer simulation is a challenging task. A simple approach to improve the accuracy of the surrogate is to cluster the outputs based on similarity and build a separate surrogate model for each cluster. This clustering is relatively straightforward when the output at each time step is of moderate size. However, when the spatial domain is represented by a large number of grid points, numbering in the millions, the clustering of the data becomes more challenging. In this report, we consider output data from simulations of a jet interacting with high explosives. These data are available on spatial domains of different sizes, at grid points that vary in their spatial coordinates, and in a format that distributes the output across multiple files at each time step of the simulation. We first describe how we bring these data into a consistent format prior to clustering. Borrowing the idea of random projections from data mining, we reduce the dimension of our data by a factor of thousand, making it possible to use the iterative k-means method for clustering. We show how we can use the randomness of both the random projections, and the choice of initial centroids in k-means clustering, to determine the number of clusters in our data set. Our approach makes clustering of extremely high dimensional data tractable, generating meaningful cluster assignments for our problem, despite the approximation introduced in the random projections.

97 MATHEMATICS AND COMPUTING↗

Development of a Control Co-Design Modeling Tool for Marine Hydrokinetic Turbines: Preprint

This report describes the ongoing and planned development of the software package CT-Opt (Current/Tidal Optimization), a control co-design modeling tool for marine hydrokinetic turbines. The commercialization of these turbines has faced significant challenges due to the complex, multidisciplinary nature of their design and the extreme environmental conditions of their operation. This project aims to create a modeling tool that will enable the efficient design of robust, cost-competitive hydrokinetic turbine systems. Rather than using traditional optimization methods, CT-Opt combines multiple models across a range of fidelities to enable coupled optimization of the system design and system controller via a control co-design approach. With this method, the parameters that affect system performance are considered more comprehensively at every stage of the design process. The lowest-fidelity, frequency-domain model called by CT-Opt is RAFT (Response Amplitudes of Floating Turbines), which was originally developed by the National Renewable Energy Laboratory (NREL) to model response amplitudes of floating offshore wind turbines. The highest-fidelity, time-domain model is OpenFAST, which was developed by NREL for land-based and offshore wind turbines. As part of the CT-Opt project, new functionalities will be added to RAFT and OpenFAST to enable the accurate simulation of fixed and floating marine hydrokinetic turbines. In addition to expanding the capabilities of RAFT and OpenFAST, new midfidelity models will be developed. These models will be based on RAFT and OpenFAST and will consist of linearized, state-space models derived from the fully coupled, nonlinear OpenFAST equations and derivative function surrogate models that approximate the nonlinear system behavior. Each model will be coupled with controllers to allow control co-design methods to be applied both within models and across fidelity levels, enabling efficient system optimization.

control co-design↗

Block Krylov Subspace Methods for Functions of Matrices II: Modified Block FOM

We analyze an expansion of the generalized block Krylov subspace framework of [Electron. Trans. Numer. Anal., 47 (2017), pp. 100--126]. This expansion allows the use of low-rank modifications of the matrix projected onto the block Krylov subspace and contains, as special cases, the block GMRES method and the new block Radau--Arnoldi method. Within this general setting, we present results that extend the interpolation property from the nonblock case to a matrix polynomial interpolation property for the block case, and we relate the eigenvalues of the projected matrix to the latent roots of these matrix polynomials. Some error bounds for these modified block FOM methods for solving linear systems are presented. We then show how cospatial residuals can be preserved in the case of families of shifted linear block systems. This result is used to derive computationally practical restarted algorithms for block Krylov approximations that compute the action of a matrix function on a set of several vectors simultaneously. Finally, we prove some error bounds and present numerical results showing that two modifications of FOM, the block harmonic and the block Radau--Arnoldi methods for matrix functions, can significantly improve the convergence behavior.

97 MATHEMATICS AND COMPUTING↗

A method to determine the electric field of liquid argon time projection chambers using a UV laser system and its application in MicroBooNE

Liquid argon time projection chambers (LArTPCs) are now a standard detector technology for making accelerator neutrino measurements, due to their high material density, precise tracking, and calorimetric capabilities. An electric field (E-field) is required in such detectors to 2020 JINST 15 P07010 drift ionization electrons to the anode where they are collected. The E-field of a TPC is often approximated to be uniform between the anode and the cathode planes. However, significant distortions can appear from effects such as mechanical deformations, electrode failures, or the accumulation of space charge generated by cosmic rays. The latter effect is particularly relevant for detectors placed near the Earth’s surface and with large drift distances and long drift time. To determine the E-field in situ, an ultraviolet (UV) laser system is installed in the MicroBooNE experiment at Fermi National Accelerator Laboratory. The purpose of this system is to provide precise measurements of the E-field, and to make it possible to correct for 3D spatial distortions due to E-field non-uniformities. Here we describe the methodology developed for deriving spatial distortions, the drift velocity and the E-field from UV-laser measurements.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

A hybrid deep neural operator/finite element method for ice-sheet modeling

One of the most challenging and consequential problems in climate modeling is to provide probabilistic projections of sea level rise. A large part of the uncertainty of sea level projections is due to uncertainty in ice sheet dynamics. At the moment, accurate quantification of the uncertainty is hindered by the cost of ice sheet computational models. In this work we develop a hybrid approach to approximate existing ice sheet models at a fraction of their cost. Our approach consists of replacing the finite element model for the momentum equations for the ice velocity, the most expensive part of an ice sheet model, with a Deep Operator Network, while we retain a classic finite element discretization for the evolution of the ice thickness. We show that the resulting hybrid model is very accurate and it is an order of magnitude faster than the traditional finite element model. Further, a distinctive feature of the proposed model, compared to other neural network approaches, is that it can handle high-dimensional parameter spaces (parameter fields) such as the basal friction at the bed of the glacier and can therefore be used for generating samples for uncertainty quantification. Further, we study the impact of hyper-parameters, number of unknowns and correlation length of the parameter distribution on the training and accuracy of the Deep Operator Network on a synthetic ice sheet model. We then target the evolution of the Humboldt glacier in Greenland and show that our hybrid model can provide accurate statistics of the glacier mass loss and can be effectively used to accelerate the quantification of uncertainty.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Numerical solution of singular Lyapunov equations

We consider the numerical solution of large scale singular (continuous-time) Lyapunov equations of the form AX + XA T + BB T = 0, where A is semistable, that is, its spectrum is contained in the left half plane, with the exception of a few semisimple eigenvalues at zero. We also consider the case of a few semisimple eigenvalues on the imaginary axis. We assume that we know these few eigenvalues (zero or imaginary), and that we have or can compute the corresponding invariant subspaces. We use this information to build an appropriate newly proposed subspace on which to project the Lyapunov equations, and then compute a low-rank approximation to the least squares solution. Selected illustrative numerical examples are provided.

97 MATHEMATICS AND COMPUTING↗

Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C 36 Fullerene and an Iron Porphyrin Model Complex

We present three distinct examples where phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) can be reliably performed with a single-determinant trial wave function with essential symmetry breaking. Essential symmetry breaking was first introduced by Lee and Head-Gordon [ Phys. Chem. Chem. Phys. 2019, 21, 4763-4778, 10.1039/C8CP07613H]. We utilized essential complex and time-reversal symmetry breaking with ph-AFQMC to compute the triplet–singlet energy gap in the TS12 set. We found statistically better performance of ph-AFQMC with complex-restricted orbitals than with spin-unrestricted orbitals. We then showed the utilization of essential spin symmetry breaking when computing the singlet–triplet gap of a known biradicaloid, C 36 . ph-AFQMC with spin-unrestricted Hartree–Fock (ph-AFQMC+UHF) fails catastrophically even with spin-projection and predicts no biradicaloid character. With approximate Brueckner orbitals obtained from regularized orbital-optimized second-order Møller–Plesset perturbation theory (κ-OOMP2), ph-AFQMC quantitatively captures strong biradicaloid character of C 36 . Lastly, we applied ph-AFQMC to the computation of the quintet–triplet gap in a model iron porphyrin complex where brute-force methods with a small active space fail to capture the triplet ground state. We show unambiguously that neither triplet nor quintet is strongly correlated using UHF, κ-OOMP2, and coupled-cluster with singles and doubles (CCSD) performed on UHF and κ-OOMP2 orbitals. There is no essential symmetry breaking in this problem. By virtue of this, we were able to perform UHF+ph-AFQMC reliably with a cc-pVTZ basis set and predicted a triplet ground state for this model geometry. The largest ph-AFQMC in this work correlated 186 electrons in 956 orbitals. Our work highlights the utility, scalability, and accuracy of ph-AFQMC with a single-determinant trial wave function with essential symmetry breaking for systems mainly dominated by dynamical correlation with little static correlation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Data-driven linear time advance operators for the acceleration of plasma physics simulation

In this study, we demonstrate the application of data-driven linear operator construction for time advance with a goal of accelerating plasma physics simulation. We apply dynamic mode decomposition (DMD) to data produced by the nonlinear SOLPS-ITER (Scrape-off Layer Plasma Simulator - International Thermonuclear Experimental Reactor) plasma boundary code suite in order to estimate a series of linear operators and monitor their predictive accuracy via online error analysis. We find that this approach defines when these dynamics can be represented by a sequence of approximate linear operators and is essential for providing consistent projections when compared to an unconstrained application. For linear diffusion and advection–diffusion fluid test problems, we construct and apply operators within explicit and implicit time advance schemes, demonstrating that stability can be robustly guaranteed in each case. We further investigate the use of the linear time advance operators within several integration methods including forward Euler, backward Euler, and the matrix exponential. The application of this method to simulation data from SOLPS-ITER, with varying levels of Markov chain Monte Carlo numerical noise, shows that constrained DMD operators yield a capability to identify, extract, and integrate a (slow) subset of the present timescales. Example applications show that for projected speedup factors of [Formula: see text], and [Formula: see text], a mean relative error of 3%, 5%, and 8% and maximum relative error less than 20% are achievable, which appears acceptable for typical SOLPS-ITER steady-state simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

A Causal Approach to Integrate Component Health Data into System Reliability Models

Two of the challenges of current plant reliability approaches are the ability to integrate plant health data, and to support decision making. Condition based data and diagnostic/prognostic information are in fact not considered into plant reliability models to inform system engineers on the most critical components. Currently, the propagation of quantitative health data from the component to the system level is a challenge given the diverse nature/structure of the data. On the other hand, plant reliability methods (which are typically based on fault-trees or reliability block diagrams) can effectively propagate data from the component to the system level, but values of failure rates or failure probabilities are an approximated integral representation of the past industry-wide operational experience, and it neglects the present component health status (e.g., diagnostic and condition-based data) and health projection (when available from prognostic data). Our first claim is that system reliability models should propagate health information from the component to the system/plant level in order to provide a quantitative snapshot of system/plant health and identify the most critical components. Our second claim is that component health should be informed solely by that specific component current and historical performance data and should not be an approximated integral representation of the past industry-wide operational experience. This paper is directly supporting these two claims by proposing a different approach to perform reliability modeling which relies on available component diagnostic, prognostic and condition-based data to measure component health, and it propagates this information through fault tree models. The propagation of health data from the component to the system level is performed not in terms of probability, but in terms of margins where margin is defined as the “distance” between the present actual status and an undesired event (e.g., failure or unacceptable performance). Through a cause-effect lens, while classical reliability models target the effect associated to a component performance, a margin-based approach focuses on the cause of an undesired component performance (i.e., component health). Hence, thinking of reliability in terms of margins implies decision making based on causal reasoning. We will show how fault tree models can be solved using a margin language and how this process can effectively assist system engineers to identify the most critical components.

97 MATHEMATICS AND COMPUTING↗

Reliability modeling in a predictive maintenance context: A margin-based approach

Current system reliability methods (typically based on fault trees or reliability block diagrams) can effectively propagate reliability data from the asset to the system level in order to identify system critical points. However, employed asset reliability data are an approximated integral representation of the past industrywide operational experience, and they neglect the present asset health status (available, for example, from online monitoring data and diagnostic assessments) and forecasted health projection (when available from prognostic models). Asset health should be informed solely by that specific asset’s current and historical performance data and should not be an approximated integral representation of the past industrywide operational experience (as currently performed by system reliability models through Bayesian updating processes). Sensor data, diagnostic assessments, and prognostic assessments are in fact not considered in plant reliability models used to inform system engineers on the most critical assets. In addition, the propagation of quantitative health data from the asset to the system level is a challenge given the diverse nature and structure of health data elements (e.g., vibration spectra, temperature readings, expected failure time). Ideally, in a predictive maintenance context, system reliability models should support decision making by propagating available health information from the asset to the system level in order to provide a quantitative snapshot of system health and identify the most critical assets. Here, this paper is directly addressing these two goals by proposing a different approach for reliability modeling that relies on asset diagnostic and prognostic assessments, along with monitoring data to measure asset health. The propagation of health data from the asset to the system level is performed through fault tree models not in probability terms, but in terms of margin where margin is the “distance” between the present status and an undesired event (e.g., failure or unacceptable performance). Through a cause-effect lens, while classical reliability models target the effect associated with asset performance, a margin-based approach focuses on the cause of an undesired asset performance (i.e., its health). Hence, thinking of reliability in terms of margins implies decision-making based on causal reasoning. We will show how fault tree models can be solved using a margin language and how this process can effectively assist system engineers to identify the most critical assets.

97 - MATHEMATICS AND COMPUTING↗

Comparison of methods to estimate aerosol effective radiative forcings in climate models

Abstract. Uncertainty in the effective radiative forcing (ERF) of climate primarily arises from the unknown contribution of aerosols, which impact radiative fluxes directly and through modifying cloud properties. Climate model simulations with fixed sea surface temperatures but perturbed atmospheric aerosol loadings allow for an estimate of how strongly the planet's radiative energy budget has been perturbed by the increase in aerosols since pre-industrial times. The approximate partial radiative perturbation (APRP) technique further decomposes the contributions to the direct forcing due to aerosol scattering and absorption and to the indirect forcing due to aerosol-induced changes in cloud scattering, amount, and absorption, as well as the effects of aerosols on surface albedo. Here we evaluate previously published APRP-derived estimates of aerosol effective radiative forcings from these simulations conducted in the sixth phase of the Coupled Model Intercomparison Project (CMIP6) and find that they are biased as a result of two large coding errors that – in most cases – fortuitously compensate. The most notable exception is the direct radiative forcing from absorbing aerosols, which is more than 40 % larger averaged across CMIP6 models in the present study. Correcting these biases eliminates the residuals and leads to better agreement with benchmark estimates derived from double calls to the radiation code. The APRP method – when properly implemented – remains a highly accurate and efficient technique for diagnosing aerosol ERF in cases where double radiation calls are not available, and in all cases it provides quantification of the individual contributors to the ERF that are highly useful but not otherwise available.

58 GEOSCIENCES↗