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At least 235 records · Page 13

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DOE OSTI2022

A deterministic gradient-based approach to avoid saddle points

Abstract Loss functions with a large number of saddle points are one of the major obstacles for training modern machine learning (ML) models efficiently. First-order methods such as gradient descent (GD) are usually the methods of choice for training ML models. However, these methods converge to saddle points for certain choices of initial guesses. In this paper, we propose a modification of the recently proposed Laplacian smoothing gradient descent (LSGD) [Osher et al., arXiv:1806.06317 ], called modified LSGD (mLSGD), and demonstrate its potential to avoid saddle points without sacrificing the convergence rate. Our analysis is based on the attraction region, formed by all starting points for which the considered numerical scheme converges to a saddle point. We investigate the attraction region’s dimension both analytically and numerically. For a canonical class of quadratic functions, we show that the dimension of the attraction region for mLSGD is $\lfloor (n-1)/2\rfloor$ , and hence it is significantly smaller than that of GD whose dimension is $n-1$ .

Mathematics↗

DOE OSTI2024

Gravitational production of completely dark photons with nonminimal couplings to gravity

Dark photons are a theorized massive spin-1 particle which can be produced via various mechanisms, including cosmological gravitational particle production (GPP) in the early universe. In this work, we extend previous results for GPP of dark photons to include nonminimal couplings to gravity. We find that nonminimal couplings can induce a ghost instability or lead to runaway particle production at high momentum and discuss the constraints on the parameter space such that the theory is free of instabilities. Within the instability-free regime we numerically calculate the particle production and find that the inclusion of nonminimal couplings can lead to an enhancement of the particle number. As a result, GPP of nonminimally coupled dark photons can open the parameter space for production of a cosmological relevant relic density (constituting all or part of the dark matter) as compared to the minimally-coupled theory. These results are independent of the choice of inflation model, which we demonstrate by repeating the analysis for a class of rapid-turn multi-field inflation models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Challenges for density functional theory: calculation of CO adsorption on electrocatalytically relevant metals

Density Functional Theory (DFT) is currently the most tractable choice of theoretical model used to understand the mechanistic pathways for electrocatalytic processes such as CO 2 or CO reduction. In this work, we assess the performance of two DFT functionals designed specifically to describe surface interactions, RTPSS and RPBE, as well as two popular meta-GGA functionals, SCAN and B97M-rV, that have not been a priori optimized for better interfacial properties. We assess all four functionals against available experimental data for prediction of bulk and bare surface properties on four electrocatalytically relevant metals, Au, Ag, Cu, and Pt, and for binding CO to surfaces of these metals. To partially mitigate issues such as thermal and anharmonic corrections associated with comparing computations with experiments, molecular benchmarks against high level quantum chemistry are reported for CO complexes with Au, Ag, Cu and Pt atoms, as well as the CO–water complex and the water dimer. Overall, we find that the surface modified RPBE functional performs reliably for many of the benchmarks examined here, and the meta-GGA functionals also show promising results. Specifically B97M-rV predicts the correct site preference for CO binding on Ag and Au (the only functional tested here to do so), while RTPSS performs well for surface relaxations and binding of CO on Pt and Cu.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Structure prediction of porous organic crystals

In this work, we explore the possibility of applying automated crystal structure prediction to reproduce the experimentally identified metastable porous polymorphs. Using our recently developed High-Throughput Organic Crystal Structure Prediction ( HTOCSP ) framework, we conducted a systematic study on five representative organic crystalline systems including hydrogen-bonded frameworks (HOFs), featured by the presence of significant porosity, in conjunction with different choices of energy models from classical, machine learning force fields, tight binding to density functional theory. Our results suggest that the current structure generation framework, with careful selection of symmetry conditions, is likely to generate rather complex and abundant metastable crystal candidates for porous crystals. In conjunction with the recent advance in universal machine learning force fields, it becomes possible to identify experimental structures as the energetically favorable candidates from a simple energy versus density analysis, thus paving the way for computational design of complex porous materials with the target systems prior to the experimental synthesis and characterization.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Improved surrogates in inertial confinement fusion with manifold and cycle consistencies

Neural networks have become the method of choice in surrogate modeling because of their ability to characterize arbitrary, high-dimensional functions in a data-driven fashion. This paper advocates for the training of surrogates that are 1) consistent with the physical manifold, resulting in physically meaningful predictions, and 2) cyclically consistent with a jointly trained inverse model; i.e., backmapping predictions through the inverse results in the original input parameters. We find that these two consistencies lead to surrogates that are superior in terms of predictive performance, are more resilient to sampling artifacts, and tend to be more data efficient. Using inertial confinement fusion (ICF) as a test-bed problem, we model a one-dimensional semianalytic numerical simulator and demonstrate the effectiveness of our approach.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

A Survey of Multimaterial Treatments for Thermal Radiative Transfer

Arbitrary Lagrangian-Eulerian methods are a popular choice for hydrodynamic modeling in radiation (rad-hydro) simulations. Because these methods involve a relaxation step that moves the mesh relative to material boundaries, multimaterial spatial zones are generally present. Accurate treatments of these zones are needed to resolve various physical phenomena of interest for inertial confinement fusion applications. However, these codes are often paired with single-material, deterministic thermal radiative transfer (TRT) codes that are oblivious to the material compositions of each zone. These single-material TRT codes can only accept homogenized material properties (opacities, specific heats, etc.) from the hydrodynamic code and output homogenized solutions. After each TRT time step, the multimaterial hydrodynamic code must dehomogenize the quantities computed by the TRT package in order to update subzonal material temperatures. The process by which hydrodynamic codes perform this dehomogenization has not been well documented in previous literature, and the methods can vary significantly from code to code. The purpose of this paper is to document, study, and compare existing techniques used for rad-hydro simulations as well as present a new method with potentially promising results. We summarize several methods and give comparisons on infinite-medium problems as well a finite-medium problem for two of the methods.

42 ENGINEERING↗

DOE OSTI2024

Numerical challenges in modeling gravothermal collapse in Self-Interacting Dark Matter halos

When dark matter has a large cross section for self scattering, halos can undergo a process known as gravothermal core collapse, where the inner core rapidly increases in density and temperature. To date, several methods have been used to implement Self-Interacting Dark Matter (SIDM) in N-body codes, but there has been no systematic study of these different methods or their accuracy in the core-collapse phase. In this paper, we compare three different numerical implementations of SIDM, including the standard methods from the GIZMO and Arepo codes, by simulating idealized dwarf halos undergoing significant dark matter self interactions (σ/m = 50 cm 2 /g). When simulating these halos, we also vary the mass resolution, time-stepping criteria, and gravitational force-softening scheme. The various SIDM methods lead to distinct differences in a halo's evolution during the core-collapse phase, as each results in spurious scattering rate differences and energy gains/losses. The use of adaptive force softening for gravity can lead to numerical heating that artificially accelerates core collapse, while an insufficiently small simulation time step can cause core evolution to stall or completely reverse. Additionally, particle numbers must be large enough to ensure that the simulated halos are not sensitive to noise in the initial conditions. Even for the highest-resolution simulations tested in this study (10 6 particles per halo), we find that variations of order 10% in collapse time are still present. Here, the results of this work underscore the sensitivity of SIDM modeling on the choice of numerical implementation and motivate a careful study of how these results generalize to halos in a cosmological context.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Efficient lattice QCD computation of radiative-leptonic-decay form factors at multiple positive and negative photon virtualities

In previous work [D. Giusti, Methods for high-precision determinations of radiative-leptonic decay form factors using lattice QCD, Phys. Rev. D 107, 074507 (2023)], we showed that form factors for radiative leptonic decays of pseudoscalar mesons can be determined efficiently and with high precision from lattice QCD using the “three-dimensional (3D) method,” in which three-point functions are computed for all values of the current insertion time and the time integral is performed at the data-analysis stage. Here, we demonstrate another benefit of the 3D method: the form factors can be extracted for any number of nonzero photon virtualities from the same three-point functions at no extra cost. We present results for the $D_s → ℓνγ*$ vector form factor as a function of photon energy and photon virtuality, for both positive and negative virtuality, for a single ensemble with 340 MeV pion mass and 0.11 fm lattice spacing. In our analysis, we separately consider the two different time orderings and the different quark flavors in the electromagnetic current. We discuss in detail the behavior of the unwanted exponentials contributing to the three-point functions, as well as the choice of fit models and fit ranges used to remove them for various values of the virtuality. While positive photon virtuality is relevant for decays to multiple charged leptons, negative photon virtuality suppresses soft contributions and is of interest in QCD-factorization studies of the form factors.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Comments on Control of Wave Energy Converters

The main objective of this letter is to consolidate the knowledge about the dynamics and control of oscillating-body wave energy converters (WECs). A number of studies have shown that control systems strongly affect power absorption; however, there remains a need for a concise and integrated explanation of the theoretical and practical implications that control can have on both performance and the broader WEC design process. This short letter attempts to fill this gap by presenting a discussion on the key practical aspects concerning the dynamics and control of oscillating-body WEC. In particular, the focus is on the choice of control models and a simple causal control scheme suitable for real-time implementation. To conclude, consideration is given to the effect of the power takeoff (PTO) on the maximization of electrical power, thus leading to the derivation of useful conditions for the control co-design of the PTO system.

42 ENGINEERING↗

DOE OSTI2020

Hydrolytic Aging in Rubber-Like Materials: A Micro-Mechanical Approach to Modeling

Abstract The effect of hydrolytic aging on mechanical responses of Rubber likes materials, in particular, Mullins effect and the permanent set has been modeled. Hydrolytic aging is considered as the result of the competition between two phenomena (1) chain scission and (2) cross-link scission/reformation. Both phenomena were modeled and thus, the strain energy of the polymer matrix is written with respect to three independent mechanisms; i) the shrinking original matrix which has not been attacked by water, ii) conversion of the first network to a new network due to the reduction of the crosslinks, and iii) energy loss from network degradation due to water attacks to ester groups. The model is validated with respect to a set of experimental data. Besides accuracy, the simplicity and few numbers of fitting parameters make the model a good choice for further implementations.

Bahrololoumi, Amir↗

DOE OSTI2021

Terry Turbopump Expanded Operating Band Modeling and Simulation Efforts in Fiscal Year 2021 Extended Period of Performance (Final Report)

This report documents the progress made under the Terry Turbine Expanded Operating Band (TTEXOB) program's modeling and simulation (MODSIM) initiative at Sandia National Laboratories (SNL ). It describes the US Federal Fiscal Year 2021 (FY21) extended period-of-performance MODSIM work completed since the closure of FY20 with due reference to the Texas A&M University (TAMU) hybrid milestone 5/6 experimental program. This work, which falls under Milestone 7 of the program, provides a counterpart to the various experiments. The overall TTEXOB program and its milestone-based approach are described in the program's Summary Plan. Details of the individual milestone test plans can be found in the corresponding detailed test plan, e.g. the Milestone 3 and 4 Detailed Test Plan. SNL MODISM is conducted alongside experiments performed at TAMU, and SNL technical staff regularly consults with TAMU on the experimental program. In FY21, MELCOR code models and capabilities were exercised in two different contexts: experimental comparisons to the TAMU ZS-1 and GS-2, and stand-alone analyses of a station black-out (SBO) scenario in a generic boiling water reactor (BWR). Code to experiment comparisons met with fair success when turbine losses were well characterized as for the ZS-1 turbine. Both deterministic and Bayesian calibration processes were used to find a recommended turbine torque multiplier for ZS-1 type turbines. This process could be repeated for GS-2 type turbines if GS-2 losses were better understood. Stand-alone generic BWR SBO calculations revealed that three different modes of self-regulating turbopump behavior may be observed depending on certain modeling parameters and choices having to do with turbine nozzles. Aspects of this predicted behavior may have been observed in TAMU GS-2 experiments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

EV Retail Rate Design 101

Electric vehicle (EV) adoption has increased significantly over the past several years. More than 640,000 light-duty plug-in EVs were sold in the US in 2021, which was more than twice the number sold in 2020. Driven by existing state and federal financial incentives as well as increased choice in electric models, EVs are popular among car buyers and now account for more than 1-in-10 of all light- duty vehicles sold in the US. At the state-level, total California EV sales recently passed one million, while New York, Washington, and Florida each have more than 100,000 total EVs on the road.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2024

Biofuels Induced Land Use Change Emissions: The Role of Implemented Land Use Emission Factors

Biofuels’ induced land-use change (ILUC) emissions have been widely studied over the past 15 years. Many studies have addressed uncertainties associated with these estimates. These studies have broadly examined uncertainties associated with the choice of economic models, their assumptions and parameters, and a few bio-physical variables. However, uncertainties in land-use emission factors that represent the soil and vegetation carbon contents of various land types across the world and are used to estimate carbon fluxes due to land conversions are mostly overlooked. This paper calls attention to this important omission. It highlights some important sources of uncertainty in land-use emissions factors, explores the range in these factors from established data sources, and compares the influence of their variability on ILUC emissions for several sustainable aviation fuel (SAF) pathways. The estimated land-use changes for each pathway are taken from a well-known computable general equilibrium model, GTAP-BIO. Two well-known carbon calculator models (CCLUB and AEZ-EF) that represent two different sets of emissions factors are used to convert the GTAP-BIO estimated land-use changes to ILUC emissions. The results show that the calculated ILUC emissions obtained from these carbon calculators for each examined SAF pathway are largely different, even for the same amortization time horizon. For example, the ILUC emissions values obtained from the AEZ-EF and CCLUB models for producing jet fuel from corn ethanol for a 25-year amortization period are 24.9 gCO 2 e/MJ and 15.96 gCO 2 e/MJ, respectively. This represents a 60% difference between the results of these two carbon calculators for the same set of land-use changes. The results show larger differences for other pathways as well.

09 BIOMASS FUELS↗

DOE OSTI2023

DNS of a Simplified Gas Turbine Premixer: Auto-Ignition and Flame Stabilization

With the increasing need for fuel-flexibility, an understanding of auto-ignition inside gas turbine premixers is crucial. Direct numerical simulation (DNS) is a great tool to reveal the fine grain details of physics inside the premixer and guide the choice of the models to use for less expensive simulations. We present numerical simulations of a simplified and downscaled premixer, with multiple air jets in rich fuel crossflow. The simulations show intense fuel-air mixing and flame-turbulence interaction. We examine flow acceleration by the incoming jets, and the combustion within the device. We observe low-temperature and high-temperature combustion signatures, and compute the flame index to quantify local stabilization modes.

combustion↗

DOE OSTI2024

Automobile and Technology Lifecycle-Based Assignment (ATLAS) v2.0.12

ATLAS is a comprehensive vehicle transaction and technology adoption microsimulator. ATLAS evolves the fleet mix of individual households by simulating the transaction (vehicle addition, disposal, and replacement) and choice (vehicle type, vintage, powertrain, and tenure) decisions in response to the co-evolving demographics, land use, and vehicle technology simulations. Different from the existing vehicle models that are either static or aggregated (e.g. stock model), ATLAS is fully disaggregated and dynamic following a sequential and circumstantial decision-making trajectory. This fine-grained approach not only enhances the realism of the simulation but also provides a nuanced understanding of the dynamics inherent in vehicle fleet evolution. ATLAS outputs are fully compatible with subsequent agent-based transportation modeling system and can enable distributional effect analysis regarding the fleet turnover among heterogeneous populations. ATLAS expands the typical new sale focused vehicle choice modeling to including used vehicle transactions that are of increasing interests to understanding the vehicle adoption behavior among lower income households.

Jin, Ling↗

DOE OSTI2022

Increases in Future AR Count and Size: Overview of the ARTMIP Tier 2 CMIP5/6 Experiment

Abstract The Atmospheric River (AR) Tracking Method Intercomparison Project (ARTMIP) is a community effort to systematically assess how the uncertainties from AR detectors (ARDTs) impact our scientific understanding of ARs. This study describes the ARTMIP Tier 2 experimental design and initial results using the Coupled Model Intercomparison Project (CMIP) Phases 5 and 6 multi‐model ensembles. We show that AR statistics from a given ARDT in CMIP5/6 historical simulations compare remarkably well with the MERRA‐2 reanalysis. In CMIP5/6 future simulations, most ARDTs project a global increase in AR frequency, counts, and sizes, especially along the western coastlines of the Pacific and Atlantic oceans. We find that the choice of ARDT is the dominant contributor to the uncertainty in projected AR frequency when compared with model choice. These results imply that new projects investigating future changes in ARs should explicitly consider ARDT uncertainty as a core part of the experimental design.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Revenue-Maximizing Shared Parking and Electric Vehicle Charging Management in Multi-Unit Dwellings

In urban areas, searching for parking and electric vehicle (EV) charging can result in cruising, congestion, and environmental externalities. Recognizing the business opportunity of offering private parking and charging infrastructure access within multi-unit dwellings (MUDs) during daytime, we model a shared parking and EV charging management system. We maximize the revenue of MUD charging hubs in mixed land use, catering to public demand. Our approach accounts for the objectives of the two stakeholders involved: a demand model is fitted on the choices of EV charging users, and the supply model optimizes the allocation of parking and charging requests in an MUD parking lot. A binary integer linear programming model for the allocation of parking and charging spaces with a rolling horizon is integrated with matching rules that handle both parking and charging requests. In our numerical experiments in a neighborhood of Chicago, Illinois, we estimate the performance of the MUD parking and charging system with metrics that include revenue, number of matchings, and utilization rates. At any given time, MUDs with lower prices attract more charging requests, particularly those of longer duration, resulting in higher revenue and greater charging utilization. Dynamic pricing facilitates a more equitable distribution of requests; as MUD parking lots reach capacity and their fees increase, other MUDs become more competitive, attracting additional requests. Comparing our method against first-come-first-served and optimal-solution benchmarks, we demonstrate our model’s effectiveness in dynamically managing mixed parking and charging demand in MUD charging hubs.

electric vehicle, multi-unit dwelling, charging in↗

DOE OSTI2025

Systematic uncertainties in the measurement of the neutron lifetime using the Lunar Prospector neutron spectrometer

The lifetime of free neutrons measured in the laboratory has a longstanding disparity of ≈9 s. A space-based technique has recently been proposed to independently measure the neutron lifetime using interactions between the galactic cosmic rays and a low atmosphere planetary body. This technique has not produced competitive results yet due to constraints of nonoptimized data that contain large systematic errors. We use data from the neutron spectrometer on-board NASA's Lunar Prospector, and study two large systematics in the measurement of neutron lifetime: the lunar subsurface temperature and the lunar surface composition. We use the HeCd and HeSn neutron spectrometer data when the spacecraft was in a highly elliptical orbit during the orbit insertion period. We report the neutron lifetime using four different models that each have different choices of surface temperature and composition. The 5° [Prettyman et al ., J. Geophys. Res.: Planets 111, 2005JE002656 (2006)] and 2° [Wilson et al., Phys. Rev. C 104, 045501 (2021)] rebinned maps result in 777.6±11.7 s and 739.6±10.8 s, respectively. For the 20° map (Prettyman et al., 2006), constant equatorial and a latitude-dependent temperature model result in 738.6±10.8 s and 767.3±11.2 s, respectively. Increasing the complexities of the models accounting for the systematic effects increase the measured lifetime. However, the reported measurements are not competitive with the laboratory results due to large unaccounted systematics resulting from nonoptimized measurements and modeling assumptions. This work serves as a study of systematic uncertainties for future neutron lifetime measurements using the space-based technique. We estimate the effect on the lifetime from the choice of temperature model to be to be 28.7 ±15.5 s, and choice of compositional map (for 20° and 5° maps) to be 10.3 ±12.2 s.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗