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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

R-Adaptivity to Enable Compression of Elementary Computations in Extreme-Scale Finite Element Simulators

Modern computing systems are capable of exascale calculations, which are revolutionizing the development and application of high-fidelity numerical models in computational science and engineering. While these systems continue to grow in processing power, the available system memory has not increased commensurately, and electrical power consumption continues to grow. A predominant approach to limit the memory usage in large-scale applications is to exploit the abundant processing power and continually recompute many low-level simulation quantities, rather than storing them. However, this approach can adversely impact the throughput of the simulation and diminish the benefits of modern computing architectures. We present three novel contributions to reduce the memory burden while maintaining, and sometimes improving, performance in simulations based on finite element discretizations. The first contribution develops dictionary-based data compression schemes that detect and exploit the structure of the discretization, due to redundancies across the finite element mesh. While these schemes are shown to reduce memory requirements by more than 99% on meshes with large numbers of identical mesh cells, there are applications where this structure does not exist. The second contribution leverages a recently developed augmented Lagrangian optimization algorithm to enable r-adaptivity for meshes with the goal of enhancing the redundancies in the mesh. The third contribution extends these methods to patch-based linear solvers and preconditioners by compressing local matrices. Numerical results demonstrate the effectiveness of the proposed methods to detect, enhance and exploit mesh structure on a suite of examples inspired by large-scale applications.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1988

An investigation of new methods for estimating parameter sensitivities

Parameter sensitivity is defined as the estimation of changes in the modeling functions and the design variables due to small changes in the fixed parameters of the formulation. There are currently several methods for estimating parameter sensitivities requiring either difficult to obtain second order information, or do not return reliable estimates for the derivatives. Additionally, all the methods assume that the set of active constraints does not change in a neighborhood of the estimation point. If the active set does in fact change, than any extrapolations based on these derivatives may be in error. The objective here is to investigate more efficient new methods for estimating parameter sensitivities when the active set changes. The new method is based on the recursive quadratic programming (RQP) method and in conjunction a differencing formula to produce estimates of the sensitivities. This is compared to existing methods and is shown to be very competitive in terms of the number of function evaluations required. In terms of accuracy, the method is shown to be equivalent to a modified version of the Kuhn-Tucker method, where the Hessian of the Lagrangian is estimated using the BFS method employed by the RPQ algorithm. Inital testing on a test set with known sensitivities demonstrates that the method can accurately calculate the parameter sensitivity. To handle changes in the active set, a deflection algorithm is proposed for those cases where the new set of active constraints remains linearly independent. For those cases where dependencies occur, a directional derivative is proposed. A few simple examples are included for the algorithm, but extensive testing has not yet been performed.

Beltracchi, Todd J.↗
DOE OSTI2023

A semi-Lagrangian method for detecting and tracking deep convective clouds in geostationary satellite observations

Automated methods for the detection and tracking of deep convective clouds in geostationary satellite imagery have a vital role in both the forecasting of severe storms and research into their behaviour. Studying the interactions and feedbacks between multiple deep convective clouds (DCC), however, poses a challenge for existing algorithms due to the necessary compromise between false detection and missed detection errors. We utilise an optical flow method to determine the motion of deep convective clouds in GOES-16 ABI imagery in order to construct a semi-Lagrangian framework for the motion of the cloud field, independently of the detection and tracking of cloud objects. The semi-Lagrangian framework allows severe storms to be simultaneously detected and tracked in both spatial and temporal dimensions. For the purpose of this framework we have developed a novel Lagrangian convolution method and a number of novel implementations of morphological image operations that account for the motion of observed objects. These novel methods allow the accurate extension of computer vision techniques to the temporal domain for moving objects such as DCCs. By combining this framework with existing methods for detecting DCCs (including detection of growing cores through cloud top cooling and detection of anvil clouds using brightness temperature), we show that the novel framework enables reductions in errors due to both false and missed detections compared to any of the individual methods, reducing the need to compromise when compared with existing frameworks. The novel framework enables the continuous tracking of anvil clouds associated with detected deep convection after convective activity has stopped, enabling the study of the entire life cycle of DCCs and their associated anvils. Furthermore, we expect this framework to be applicable to a wide range of cases including the detection and tracking of low-level clouds and other atmospheric phenomena. In addition, this framework may be used to combine observations from multiple sources, including satellite observations, weather radar and reanalysis model data.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Ab Initio Direct Dynamics

The reactivity and dynamics of molecular systems can be explored computationally by classical trajectory calculations. The traditional approach involves fitting a functional form of a potential energy surface (PES) to the energies from a large number of electronic structure calculations and then integrating numerous trajectories on this fitted PES to model the molecular dynamics. The ever-decreasing cost of computing and continuing advances in computational chemistry software have made it possible to use electronic structure calculations directly in molecular dynamics simulations without first having to construct a fitted PES. In this “on-the-fly” approach, every time the energy and its derivatives are needed for the integration of the equations of motion, they are obtained directly from quantum chemical calculations. This approach started to become practical in the mid-1990s as a result of increased availability of inexpensive computer resources and improved computational chemistry software. The application of direct dynamics calculations has grown rapidly over the last 25 years and would require a lengthy review article. The present Account is limited to some of our contributions to methods development and various applications. To improve the efficiency of direct dynamics calculations, we developed a Hessian-based predictor-corrector algorithm for integrating classical trajectories. Hessian updating made this even more efficient. Furthermore, this approach was also used to improve algorithms for following the steepest descent reaction paths. For larger molecular systems, we developed an extended Lagrangian approach in which the electronic structure is propagated along with the molecular structure. Strong field chemistry is a rapidly growing area, and to improve the accuracy of molecular dynamics in intense laser fields, we included the time-varying electric field in a novel predictor-corrector trajectory integration algorithm. Since intense laser fields can excite and ionize molecules, we extended our studies to include electron dynamics. Specifically, we developed code for time-dependent configuration interaction electron dynamics to simulate strong field ionization by intense laser pulses. Our initial application of ab initio direct dynamics in 1994 was to CH 2 O → H 2 + CO; the calculated vibrational distributions in the products were in very good agreement with experiment. In the intervening years, we have used direct dynamics to explore energy partitioning in various dissociation reactions, unimolecular dissociations yielding three fragments, reactions with branching after the transition state, nonstatistical dynamics of chemically activated molecules, dynamics of molecular fragmentation by intense infrared laser pulses, selective activation of specific dissociation channels by aligned intense infrared laser fields, angular dependence of strong field ionization, and simulation of sequential double ionization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

A Vibrational Energy Harvesting Sensor Based on Linear and Rotational Electromechanical Effects

In this investigation, a magnetically coupled double-spring design is presented for harvesting low-level non-stationary random vibrational energy. The sensor relies on multimodal coupling between the translation and rotation of a two-spring magnet and coil system to widen the harvesting bandwidth. Energy methods are used to develop a model to characterize the electromechanical response of the system, the solution of which is obtained using stochastic techniques based on a particle swarm algorithm. This approach provides an efficient method to estimate system parameters that otherwise are difficult or impossible to determine with independent measurements. The experimental results demonstrate agreement with the theoretical predictions over a limited bandwidth. The sensor can effectively harvest non-stationary vibration energy down to 10 -4 g within a limited bandwidth of 130–150 Hz. The sensor prototype has an operational volume of 2.6 cm 3 with a calculated power density of 0.2 W/cm 3 . The sensor’s small size results in a coupling efficiency of approximately 6% across the tested bandwidth.

42 ENGINEERING↗
DOE OSTI2020

The fermionic universal one-loop effective action

Recent development of path integral matching techniques based on the covariant derivative expansion has made manifest a universal structure of one-loop effective Lagrangians. The universal terms can be computed once and for all to serve as a reference for one-loop matching calculations and to ease their automation. Here we present the fermionic universal one-loop effective action (UOLEA), resulting from integrating out heavy fermions (Dirac or Majorana) with scalar, pseudo-scalar, vector and axial-vector couplings. We also clarify the relation of the new terms computed here to terms previously computed in the literature and those that remain to complete the UOLEA. Our results can be readily used to efficiently obtain analytical expressions for effective operators arising from heavy fermion loops.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1982

Thermonuclear processes and accretion onto neutron star envelopes - X-ray burst and transient sources

A Lagrangian, fully implicit, one-dimensional hydrodynamic computer code is used to investigate the evolution of thermonuclear runaways in the thick accreted hydrogen-rich envelopes of 1.0-solar-mass neutron stars having radii of 10 km and 20 km. The simulations produce outbursts that range in time scale from about 2000 seconds to more than a day. For the 10-km study, the peak effective temperature is 3.3 x 10 to the 7th K, and the peak luminosity is 2 x 10 to the 5th solar luminosities. The 20-km neutron star produces a peak effective temperature and luminosity of 5.3 x 10 to the 6th K and 5.9 x 10 to the 2nd solar luminosities. Also investigated are the effects of changes in the rates of the O-14(alpha, proton) and O-15(alpha, gamma) reactions on the evolution. Hydrodynamic expansion on the 10-km neutron star produces a precursor lasting about 10 to the -6th sec. The evolution of a gas cloud impacting the surface of a 20-km, 1-solar-mass neutron star is studied in an attempt to simulate the magnetospheric gate model of the X-ray burst sources.

Starrfield, S.↗
DOE OSTI2020

Hydrodynamic instabilities and heat transfer characteristics in the duct flow of a fluid in the supercritical thermodynamic regime

The behavior of fluids at supercritical thermodynamic conditions is inherently complex due to large variations in thermodynamic and transport properties. Recent numerical and experimental investigations illustrate ongoing interest for these fluids, especially supercritical CO 2 and supercritical water, for a variety of applications. For example, supercritical water reactors (SCWR) operate in this extreme condition of high-pressure and temperature, resulting in highly dynamic flow fields and unexpected heat transfer regimes. The potential heat transfer benefits in this regime are directly associated with the extreme variations in thermodynamic and transport properties, which occur at, and above, the critical point. This work characterizes the hydrodynamic instabilities that arise for fluids at supercritical thermodynamic conditions when buoyancy forces are significant. Two specific configurations are considered, a natural convection cavity flow, and a mixed convection, heated, horizontal channel flow. Natural convection flow in a cavity is a classical configuration with expected behavior below the critical point. This configuration aids in characterizing the effect of the variable properties in the supercritical thermodynamic regime. Further, limited studies in the existing literature have been conducted for low-Reynolds and intermediate-Rayleigh numbers, mixed-convection channel flows for supercritical water, which is the focus of the channel flow configuration. To investigate the thermally driven hydrodynamic instabilities in this regime, a high-order fully-implicit numerical method is used. Such strong variations in thermophysical properties (in particular, density) are difficult to simulate and an altogether compressible framework is needed. Therefore, the compressible Navier-Stokes equations are solved without any additional assumptions. The fully implicit, high-order in space and time, reconstructed discontinuous Galerkin method as implemented within the multi-physics code called ALE3D (Arbitrary Lagrangian and Eulerian in 2D and 3D), developed at Lawrence Livermore National Laboratory (LLNL), is used. This fully implicit, L-stable method accurately captures the compressible nature of the ow in the limit of very low Mach number. It has been widely accepted that above the critical point, only one phase is observed. However, recent research has indicated the existence of the distinct gas-like and liquid-like regions separated by the Widom line, the locus of the maxima of the specific heat. Along the Widom line, density decreases 6-fold, viscosity drops by a factor of 2, while specific heat spikes by an order of magnitude. These variations, specifically in density and viscosity, produce a thick pseudo-interface and flow dynamics behavior akin to film boiling. A pseudo-film at the heated wall of the cavity and the horizontal channel is observed where buoyancy forces induce mixing through the specific configurations. Further the local Rayleigh and Richardson numbers provide maps of the flow field and the buoyancy forces driving the microscopic mixing. In the first chapter, I describe a background of supercritical fluid and the various applications. The second chapter focuses on the mathematical model and numerical method used for simulations, where a description of the equation of state for supercritical water is described. The third chapter focuses on the natural convection cavity with a heated bottom wall. In this cavity a gas-like and a liquid-like flow within the supercritical thermodynamic regime are observed. The fourth chapter focuses on a forced convection, horizontal channel, distinguishing between the gas-like, liquid-like, and mixed flow regimes. Mixed convection flow, with the addition of gravitational forces in the horizontal channel show the influence of variable properties on the hydrodynamic development, heat transfer, and rising instabilities. The last chapter of this research focuses on characterizing the unstable hydrodynamics through time-averaging processes and analysis of the movement of energy through the developing plumes.

42 ENGINEERING↗
DOE OSTI2022

Symplectic effective field theory for nuclear structure studies

Here, a Symplectic Effective Field Theory that unveils the observed emergence of symplectic symmetry in atomic nuclei is advanced. Specifically, starting from a simple extension of the harmonic-oscillator Lagrangian, an effective field theory applied against symplectic basis states is shown to yield a Hamiltonian system with one fitted parameter. The scale of the system can be determined self consistently as the ratio of the average volume of a nucleus assumed to be spherical to its volume as determined by the average number of oscillator quanta, which is stretched by the fact that the plane-wave solution satisfies the equations of motion at every order without the need for perturbative corrections. As an application of the theory, results for 20 Ne, 22 Ne and 22 Mg are presented that yield energy spectra, B(E2) values, and matter radii in good agreement with experimentally measured results.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2005

Accretion Flows in Magnetic White Dwarf Systems

We received Type A and B funding under the NASA Astrophysics Data Program for the analysis and interpretation of hard x-ray data obtained by the Rossi X-ray Timing Explorer and other NASA sponsored missions for Intermediate Polars (IPS) and Polars. For some targets, optical data was available. We reduced and analyzed the X-ray spectra and the X-ray and optical (obtained at the Cerro Tololo Inter-American Observatory) timing data using detailed shock models (which we constructed) to place constraints on the properties of the accreting white dwarfs, the high energy emission mechanisms of white dwarfs, and the large-scale accretion flows of Polars and IPS. IPS and Polars are white dwarf mass-transfer binaries, members of the larger class of cata,clysmic variables. They differ from the bulk of the cataclysmic variables in that they contain strongly magnetic white dwarfs; the white dwarfs in Polars have B, = 7 to 230 MG and those in IPS have B, less than 10 MG. The IPS and Polars are both examples of funneled accretion flows in strong magnetic field systems. The IPS are similar to x-ray pulsars in that accretion disks form in the systems which are disrupted by the strong stellar magnetic fields of the white dwarfs near the stellar surface from where the plasma is funneled to the surface of the white dwarf. The localized hot spots formed at the footpoints of the funnels coupled with the rotation of the white dwarf leads to coherent pulsed x-ray emission. The Polars offer an example of a different accretion topology; the magnetic field of the white dwarf controls the accretion flow from near the inner Lagrangian point of the system directly to the stellar surface. Accretion disks do not form. The strong magnetic coupling generally leads to synchronous orbital/rotational motion in the Polars. The physical system in this sense resembles the Io/Jupiter system. In both IPS and Polars, pulsed emission from the infrared to x-rays is produced as the funneled flows merge onto the white dwarfs through the formation of strong radiating shock waves. A comparative study of the IPS and Polars can elucidate the primary effects of the magnetic fields on the dynamics and thermodynamics in accreting white dwarf systems.

Imamura, James N.↗
DOE OSTI2025

Combining Reactive Quantum-Mechanical Molecular-Dynamics Simulations with Mutagenesis, Crystallography, and Enzyme Kinetics to Reveal Plausible Steps of Isocyanide Hydratase Catalysis

A complete understanding of enzyme mechanisms requires atomistic details of chemical reactions. Quantum-based molecular dynamics simulations (QMD) are a potential source of this information, but trade-offs between accuracy and computational cost have limited their use. We previously developed extended Lagrangian Born–Oppenheimer molecular dynamics (XL-BOMD) methods that leverage a negligible compromise in accuracy to substantially decrease the cost of QMD simulations. Here, we develop a reactive QMD approach using the latest XL-BOMD formulation, which enables efficient simulations of highly reactive systems, and use it to investigate mechanisms of intermediate formation in isocyanide hydratase (ICH) catalysis. In QMD simulations, molecular analogs of ICH active site residues reacted with para-nitrophenyl isocyanide, forming a thioimidate. Analysis of simulated atomic configurational and charge dynamics revealed a pathway where protonation of the isocyanide carbon occurs prior to thioimidate formation and suggested a possible role of Asp17 as a proton donor in the early phase of ICH catalysis. To test whether the pathway seen using the reactive QMD approach might be relevant to ICH catalysis, we performed X-ray crystallography and pre-steady-state enzyme kinetics studies of wild-type and D17N mutant ICH. Both the structure and kinetics are sensitive to the D17N mutation in a manner that is consistent with the order of the reaction steps seen in the simulations. Mobile protons play essential roles in many enzymes, yet they are difficult to observe experimentally, making the ordering of proton-dependent steps ambiguous in many enzyme mechanisms. The ability to directly simulate model reactions for the design of experiments that provide information about enzyme mechanisms involving mobile protons demonstrates the significance of our reactive QMD approach and motivates further biological applications.

36 MATERIALS SCIENCE↗
NASA NTRS2012

Cloud Height Retrieval with Oxygen A and B Bands for the Deep Space Climate Observatory (DSCOVR) Mission

Planned to fly in 2014, the Deep Space Climate Observatory (DSCOVR) would see the whole sunlit half of the Earth from the L 1 Lagrangian point and would provide simultaneous data on cloud and aerosol properties with its Earth Polychromatic Imaging Camera (EPIC). EPIC images the Earth on a 2Kx2K CCD array, which gives a horizontal resolution of about 10 km at nadir. A filter-wheel provides consecutive images in 10 spectral channels ranging from the UV to the near-IR, including the oxygen A and B bands. This paper presents a study of retrieving cloud height with EPIC's oxygen A and B bands. As the first step, we analyzed the effect of cloud optical and geometrical properties, sun-view geometry, and surface type on the cloud height determination. Second, we developed two cloud height retrieval algorithms that are based on the Mixed Lambertian-Equivalent Reflectivity (MLER) concept: one utilizes the absolute radiances at the Oxygen A and B bands and the other uses the radiance ratios between the absorption and reference channels of the two bands. Third, we applied the algorithms to the simulated EPIC data and to the data from SCanning Imaging Absorption SpectroMeter for Atmospheric CartograpHY (SCIAMACHY) observations. Results show that oxygen A and B bands complement each other: A band is better suited for retrievals over ocean, while B band is better over vegetated land due to a much darker surface. Improvements to the MLER model, including corrections to surface contribution and photon path inside clouds, will also be discussed.

Yang, Yuekui↗
DOE OSTI2023

Moisture sources for precipitation variability over the Arabian Peninsula

Abstract We apply the Lagrangian-based moisture back trajectory method to two reanalysis datasets to determine the moisture sources for wet season precipitation over the Arabian Peninsula, defined as land on the Asian continent to the south of the Turkish border and west of Iran. To accomplish this, we make use of the evaporative source region between 65°W–120°E and 30°S–60°N, which is divided into twelve sub-regions. Our comparison of reanalyses and multiple observations allows us to validate datasets and highlight broad-scale similarities in characteristics, notwithstanding some inconsistencies in the southwest AP. The results indicate north-to-south spatiotemporal heterogeneity in the characteristics of dominant moisture sources. In the north, moisture for precipitation is mainly sourced from midlatitude land and water bodies, such as the Mediterranean and Caspian Seas. Areas further south are dependent on moisture transport from the Western Indian Ocean and parts of the African continent. The El Niño-Southern Oscillation (ENSO) exhibits an overall positive but sub-seasonally varying influence on the precipitation variability over the region, with noticeable moisture anomalies from all major source regions. A significant drying trend exists over parts of the Peninsula, which both reanalyses partially attribute to anomalies in the moisture advection from the Congo Basin and South Atlantic Ocean. However, considerable uncertainty in evaporation trends over the terrestrial evaporative sources in observations warrants additional modeling studies to further our understanding of key processes contributing to the negative trends.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2012

Extension of the Time-Spectral Approach to Overset Solvers for Arbitrary Motion

Forced periodic flows arise in a broad range of aerodynamic applications such as rotorcraft, turbomachinery, and flapping wing configurations. Standard practice involves solving the unsteady flow equations forward in time until the initial transient exits the domain and a statistically stationary flow is achieved. It is often required to simulate through several periods to remove the initial transient making unsteady design optimization prohibitively expensive for most realistic problems. An effort to reduce the computational cost of these calculations led to the development of the Harmonic Balance method [1, 2] which capitalizes on the periodic nature of the solution. The approach exploits the fact that forced temporally periodic flow, while varying in the time domain, is invariant in the frequency domain. Expanding the temporal variation at each spatial node into a Fourier series transforms the unsteady governing equations into a steady set of equations in integer harmonics that can be tackled with the acceleration techniques afforded to steady-state flow solvers. Other similar approaches, such as the Nonlinear Frequency Domain [3,4,5], Reduced Frequency [6] and Time-Spectral [7, 8, 9] methods, were developed shortly thereafter. Additionally, adjoint-based optimization techniques can be applied [10, 11] as well as frequency-adaptive methods [12, 13, 14] to provide even more flexibility to the method. The Fourier temporal basis functions imply spectral convergence as the number of harmonic modes, and correspondingly number of time samples, N, is increased. Some elect to solve the equations in the frequency domain directly, while others choose to transform the equations back into the time domain to simplify the process of adding this capability to existing solvers, but each harnesses the underlying steady solution in the frequency domain. These temporal projection methods will herein be collectively referred to as Time-Spectral methods. Time-Spectral methods have demonstrated marked success in reducing the computational costs associated with simulating periodic forced flows, but have yet to be fully applied to overset or Cartesian solvers for arbitrary motion with dynamic hole-cutting. Overset and Cartesian grid methodologies are versatile techniques capable of handling complex geometry configurations in practical engineering applications, and the combination of the Time-Spectral approach with this general capability potentially provides an enabling new design and analysis tool. In an arbitrary moving-body scenario for these approaches, a Lagrangian body moves through a fixed Eulerian mesh and mesh points in the Eulerian mesh interior to the solid body are removed (cut or blanked), leaving a hole in the Eulerian mesh. During the dynamic motion some gridpoints in the domain are blanked and do not have a complete set of time-samples preventing a direct implementation of the Time-Spectral method. Murman[6] demonstrated the Time-Spectral approach for a Cartesian solver with a rigid domain motion, wherein the hole cutting remains constant. Similarly, Custer et al. [15, 16] used the NASA overset OVERFLOW solver and limited the amount of relative motion to ensure static hole-cutting and interpolation. Recently, Mavriplis and Mundis[17] demonstrated a qualitative method for applying the Time-Spectral approach to an unstructured overset solver for arbitrary motion. The goal of the current work is to develop a robust and general method for handling arbitrary motion with the Time-Spectral approach within an overset or Cartesian mesh method, while still approaching the spectral convergence rate of the original Time-Spectral approach. The viscous OVERFLOW solver will be augmented with the new Time-Spectral algorithm and the capability of the method for benchmark problems in rotorcraft and turbomachinery will be demonstrated. This abstract begins with a brief synopsis of the Time-Spectral approach for overset grids and provides details of e current approach to allow for arbitrary motion. Model problem results in one and two dimensions are included to demonstrate the viability of the method and the convergence properties. Section IV briefly outlines the implementation into the OVERFLOW solver, and the abstract closes with a description of the benchmark test cases which will be included in the final paper.

Leffell, Joshua Isaac↗
DOE OSTI2022

Analytic error analysis of cross section interpolation methods in nodal diffusion codes - II: Numerical results

This paper is the second part of a two-part paper that documents the numerical results for the partial derivatives model presented in part I. In this paper, we derive the error bounds for the analytical point-wise error expression and verify our bounds with numerical experiments. The point-wise error expressions make available, and bound, the sources that contribute to the total error of the interpolated cross section in terms of the Lagrange interpolation errors and the model form error. MPACT is used to generate two-group homogenized cross sections for Westinghouse's AP1000 Region 4 lattice to evaluate the accuracy of the bounds. Error bounds calculated over a grid are compared to numerical data for uni-variate and multi-variate interpolation. The point-wise error bounds of a typical case matrix - two branches in each state variable - are displayed for bi-variate interpolation in the state variables: moderator density, fuel temperature, and boron concentration. The error bounds are shown to be highly accurate compared to numerical results, and in accordance with the underlying physics. We then discuss and show how the sources of error contribute to the total error, and consider the improvement of each error source. Finally, we mention future work such as propagating our cross section error bounds through a reactivity calculation. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Comparison of Lagrangian Superdroplet and Eulerian Double-Moment Spectral Microphysics Schemes in Large-Eddy Simulations of an Isolated Cumulus Congestus Cloud

Abstract Advanced microphysics schemes (such as Eulerian bin and Lagrangian superdroplet) are becoming standard tools for cloud physics research and parameterization development. This study compares a double-moment bin scheme and a Lagrangian superdroplet scheme via large-eddy simulations of nonprecipitating and precipitating cumulus congestus clouds. Cloud water mixing ratio in the bin simulations is reduced compared to the Lagrangian simulations in the upper part of the cloud, likely from numerical diffusion, which is absent in the Lagrangian approach. Greater diffusion in the bin simulations is compensated by more secondary droplet activation (activation above cloud base), leading to similar or somewhat higher droplet number concentrations and smaller mean droplet radius than the Lagrangian simulations for the nonprecipitating case. The bin scheme also produces a significantly larger standard deviation of droplet radius than the superdroplet method, likely due to diffusion associated with the vertical advection of bin variables. However, the spectral width in the bin simulations is insensitive to the grid spacing between 50 and 100 m, suggesting other mechanisms may be compensating for diffusion as the grid spacing is modified. For the precipitating case, larger spectral width in the bin simulations initiates rain earlier and enhances rain development in a positive feedback loop. However, with time, rain formation in the superdroplet simulations catches up to the bin simulations. Offline calculations using the same drop size distributions in both schemes show that the different numerical methods for treating collision–coalescence also contribute to differences in rain formation. The stochastic collision–coalescence in the superdroplet method introduces more variability in drop growth for a given rain mixing ratio.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Multi-parametric analysis for mixed integer linear programming: An application to transmission upgrade and congestion management

Upgrading the capacity of existing transmission lines is essential for meeting the growing energy demands, facilitating the integration of renewable energy, and ensuring the security of the transmission system. This study focuses on the selection of lines whose capacities and by how much should be expanded from the perspective of the Independent System Operators (ISOs) to minimize the total system cost. We employ advanced multi-parametric programming and an enhanced branch-and-bound algorithm to address complex mixed-integer linear programming (MILP) problems, considering multi-period time constraints and physical limitations of generators and transmission lines. To characterize the various decisions in transmission expansion, we model the increased capacity of existing lines as parameters within a specified range. This study first relaxes the binary variables to continuous variables and applies the Lagrange method and Karush-Kuhn-Tucker (KKT) conditions to obtain optimal solutions and identify critical regions associated with active and inactive constraints. Moreover, we extend the traditional branch-and-bound (B&B) method by determining the problem’s upper and lower bounds at each node of the B&B decision tree, helping to manage computational challenges in large-scale MILP problems. Here, we compare the difference between the upper and lower bounds to obtain an approximate optimal solution within the decision-makers’ tolerable error range. In addition, the first derivative of the objective function on the parameters of each line is used to inform the selection of lines for easing congestion and maximizing social welfare. Finally, the capacity upgrades are selected by weighing the reductions in system costs against the expense of upgrading line capacities. The findings are supported by numerical simulations and provide transmission-line planners with decision-making guidance.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

Determining the leading-order contact term in neutrinoless double β decay

We present a method to determine the leading-order (LO) contact term contributing to the nn → ppe - e - amplitude through the exchange of light Majorana neutrinos. Our approach is based on the representation of the amplitude as the momentum integral of a known kernel (proportional to the neutrino propagator) times the generalized forward Compton scattering amplitude n ( p 1 ) n ( p 2 ) W + ( k ) → \( p\left({p}_1^{\prime}\right)p\left({p}_2^{\prime}\right){W}^{-}(k) \) , in analogy to the Cottingham formula for the electromagnetic contribution to hadron masses. We construct model-independent representations of the integrand in the low- and high-momentum regions, through chiral EFT and the operator product expansion, respectively. We then construct a model for the full amplitude by interpolating between these two regions, using appropriate nucleon factors for the weak currents and information on nucleon-nucleon ( NN ) scattering in the 1 S 0 channel away from threshold. By matching the amplitude obtained in this way to the LO chiral EFT amplitude we obtain the relevant LO contact term and discuss various sources of uncertainty. We validate the approach by computing the analog I = 2 NN contact term and by reproducing, within uncertainties, the charge-independence-breaking contribution to the 1 S 0 NN scattering lengths. While our analysis is performed in the \( \overline{\mathrm{MS}} \) scheme, we express our final result in terms of the scheme-independent renormalized amplitude \( {\mathcal{A}}_{\nu}\left(\left|\mathbf{p}\right|,\left|\mathbf{p}^{\prime}\right|\right) \) at a set of kinematic points near threshold. We illustrate for two cutoff schemes how, using our synthetic data for \( {\mathcal{A}}_{\nu } \) , one can determine the contact-term contribution in any regularization scheme, in particular the ones employed in nuclear-structure calculations for isotopes of experimental interest.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗