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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

ReMU: regional minimal updating for model-based derivative-free optimization

Derivative-free optimization (DFO) problems are optimization problems where derivative information is unavailable or extremely difficult to obtain. Model-based DFO solvers have been applied extensively in scientific computing. Powell's NEWUOA (2004) [Powell, The NEWUOA software for unconstrained optimization without derivatives, in Large-Scale Nonlinear Optimization, Nonconvex Optimization and its Applications Vol. 83, G. Di Pillo and M. Roma, eds., Springer, 2006, pp. 255–297] and Wild's POUNDerS (2014) [Wild, Solving derivative-free nonlinear least squares problems with POUNDERS, in Advances and Trends in Optimization with Engineering Applications, T. Terlaky, M.F. Anjos, and S. Ahmed, eds., SIAM, 2017, pp. 529–540] explore the numerical power of the minimal norm Hessian (MNH) model for DFO and contributed to the open discussion on building better models with fewer data to achieve faster numerical convergence. Another decade later, we propose the regional minimal updating (ReMU) models, and extend the previous models into a broader class, including the H 2 norm models [Xie and Yuan, Least H 2 norm updating of quadratic interpolation models for derivative-free trust-region algorithms, IMA J. Numer. Anal. 46 (2025), pp. 21–50]. This paper shows motivation behind ReMU models, computational details, theoretical and numerical results on particular extreme points and the barycentre of ReMU's weight coefficient region, and the associated KKT matrix error and distance. Novel metrics, such as the truncated Newton step error, are proposed to numerically understand the new models' properties. A new algorithmic strategy, based on iteratively adjusting the ReMU model type, is also proposed, and shows numerical advantages by combining and switching between the barycentric model and the classic least Frobenius norm model in an online fashion.

derivative-free trust-region methods↗
DOE OSTI2020

On the statistical treatment of the Cabibbo angle anomaly

We point out that testing the equality of the Cabibbo angle as extracted from $\Gamma(K\rightarrow \pi l\nu)$, the ratio $\Gamma(K\rightarrow l\nu)/\Gamma(\pi\rightarrow l\nu)$ and nuclear $\beta$ decays is not identical to a test of first row unitarity of the Cabibbo-Kobayashi-Maskawa (CKM) matrix. The reason is that a CKM unitarity test involves only two parameters, while the degrees of freedom for the assessment of the goodness-of-fit of the universality of the Cabibbo angle entailed by the Standard Model (SM) is equal to the number of measurements minus one. Beyond the SM all different processes could in principle give different Cabibbo angles. Consequently, the difference between the two tests becomes relevant starting from three observables giving results for the Cabibbo angle that are in tension with each other. With current data, depending on the treatment of the nuclear $\beta$ decays, we find that New Physics is favored over the SM at $5.1\,\sigma$ or $3.6\,\sigma$ while CKM unitarity is rejected at $4.8\sigma$ or $3.0\sigma$, respectively. We argue that the best method to test the SM is to test the equality of the Cabibbo angle, because CKM unitarity is only one aspect of the SM.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Towards a liana plant functional type for vegetation models

Lianas (woody climbers) are crucial components of tropical forests and they have been increasingly recognized to have profound effects on tropical forest carbon dynamics. Despite their importance, lianas' representation in vegetation models remains limited, partly due to the complexity of liana-tree dynamics and the diversity in liana life history strategies. This paper provides a comprehensive review of advances and challenges for mechanistically representing lianas in forest ecosystem models and a proposed path towards effectively representing lianas in these models. Defining a liana plant functional type is a significant challenge because of the high morphological and physiological diversity amongst liana species, and because of their structural association with trees. Here, we identify critical liana traits that likely should contribute to establishing a liana plant functional type, along with key processes to properly represent lianas in ecosystem models. Subsequently, we discuss a variety of possible liana implementation strategies with their associated strengths, limitations, computational costs and data requirements. A fundamental redesign of the tree-centric demographic vegetation models seems appropriate to accommodate the unique growth and competition strategies of lianas. We illustrate the potential of such models with a single-site case study where we disentangle putative mechanisms of liana increasing abundance. Furthermore, we underscore the critical need for comprehensive liana demographic and functional data (including long-term, physiological, and pantropical observations) for the qualitative implementation and evaluation in the proposed modeling efforts. Currently, there is a scarcity of liana data and the data that do exist have a neotropical bias. We finally introduce a new liana functional trait database that can centralize existing liana trait data, incentivize improved data gathering and thus facilitate model development and scientific analyses.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Optimization and supervised machine learning methods for fitting numerical physics models without derivatives

Here, we address the calibration of a computationally expensive nuclear physics model for which derivative information with respect to the fit parameters is not readily available. Of particular interest is the performance of optimization-based training algorithms when dozens, rather than millions or more, of training data are available and when the expense of the model places limitations on the number of concurrent model evaluations that can be performed. As a case study, we consider the Fayans energy density functional model, which has characteristics similar to many model fitting and calibration problems in nuclear physics. We analyze hyperparameter tuning considerations and variability associated with stochastic optimization algorithms and illustrate considerations for tuning in different computational settings.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Structure of Odd-A Ag Isotopes Studied via Algebraic Approaches

The structure of the odd-A silver isotopes Ag 103–115 is discussed within the frame of the interacting boson–fermion model (IBFM). An overview of their key properties is presented, with a particular attention paid to the “ J -1 anomaly”, represented by an abnormal ordering of the lowest 7/2 + and 9/2 + states. By examining previously published data and newly performed calculations, it is demonstrated that the experimentally known level schemes and electromagnetic properties of Ag 103–115 can be reproduced well within IBFM-1 by using a consistent set of model parameters. The contribution of different single-particle orbitals to the structure of the lowest-lying excited nuclear states in Ag 103–115 is discussed. Given that the J-1 anomaly brings down the 7/2 + level from the j −3 multiplet to energies, which can be thermally populated in hot stellar environments, the importance of low-lying excited states in odd-A silver isotopes for astrophysical processes is outlined.

IBFM-1↗
DOE OSTI2025

Extended Heat Transfer Model Dataset

Data repository for the paper: Molerus and Wirth's Heat Transfer Model for Bubbling Fluidized Beds: Proposal for an Extended Model Including Immersed Tube Banks and Particle Cross-Flow Powder Technology 2025

contact time↗
DOE OSTI2023

A level-set immersed boundary method for reactive transport in complex topologies with moving interfaces

A simulation framework based on the level-set and the immersed boundary methods (LS-IBM) has been developed for reactive transport problems in porous media involving a moving solid-fluid interface. The interface movement due to surface reactions is tracked by the level-set method, while the immersed boundary method captures the momentum and mass transport at the interface. The proposed method is capable of accurately modeling transport near evolving boundaries in Cartesian grids. The framework formulation guarantees second order accuracy in space. Since the interface velocity is only defined at the moving boundary, an interface velocity propagation method is also proposed. The method can be applied to other moving interface problems of the “Stefan” type. Here, we validate the proposed LS-IBM both for flow and transport close to an immersed object with reactive boundaries as well as for crystal growth. Lastly, the proposed method provides a powerful tool to model more realistic problems involving moving reactive interfaces in complex domains.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Turbulent kinetic energy over large offshore wind farms observed and simulated by the mesoscale model WRF (3.8.1)

Abstract. Wind farms affect local weather and microclimates;hence, parameterizations of their effects have been developed for numerical weather prediction models.While most wind farm parameterizations (WFPs) include drag effects of wind farms, models differ on whether or not an additionalturbulent kinetic energy (TKE) source should be included in theseparameterizations to simulate the impact of wind farms on the boundary layer.Therefore, we use aircraft measurements above large offshore wind farms in stable conditions to evaluateWFP choices. Of the three case studies we examine, we find the simulated ambient backgroundflow to agree with observations of temperature stratification and winds. This agreement allows us toexplore the sensitivity of simulated wind farm effects with respect to modeling choicessuch as whether or not to include a TKE source, horizontal resolution, vertical resolutionand advection of TKE. For a stably stratified marine atmospheric boundary layer (MABL), a TKE source and a horizontal resolutionon the order of 5 km or finer are necessary to represent the impact of offshore wind farms on the MABL.Additionally, TKE advection results in excessively reduced TKE over the wind farms, which in turn causesan underestimation of the wind speed deficit above the wind farm. Furthermore, using fine verticalresolution increases the agreement of the simulated wind speed with satellite observations of surface wind speed.

17 WIND ENERGY↗
DOE OSTI2020

Relations between b → cτν decay modes in scalar models

As a consequence of the Ward identity for hadronic matrix elements, we find relations between the differential decay rates of semileptonic decay modes with the underlying quark-level transition b → cτν, which are valid in scalar models. The decay-mode dependent scalar form factor is the only necessary theoretical ingredient for the relations. Otherwise, they combine measurable decay rates as a function of the invariant mass-squared of the lepton pair $q^2$ in such a way that a universal decay-mode independent function is found for decays to vector and pseudoscalar mesons, respectively. This can be applied to the decays $B → D^{\ast}τv, B_s → D^\ast_sτv, B_c → J/ψτv$ and $B → Dτv, B_s → D_sτv, B_c → η_cτv$, with implications for $R(D^{(\ast)}), R(D^{(\ast)}_s), R(J/ψ), R(η_c)$, and $\mathcal{B}(B_c → τv)$. The slope and curvature of the characteristic $q^2$-dependence is proportional to scalar new physics parameters, facilitating their straight forward extraction, complementary to global fits.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Food security under high bioenergy demand toward long-term climate goals

Bioenergy is expected to play an important role in the achievement of stringent climate-change mitigation targets requiring the application of negative emissions technology. Using a multi-model framework, we assess the effects of high bioenergy demand on global food production, food security, and competition for agricultural land. Various scenarios simulate global bioenergy demands of 100, 200, 300, and 400 exajoules (EJ) by 2100, with and without a carbon price. Six global energy-economy-agriculture models contribute to this study, with different methodologies and technologies used for bioenergy supply and greenhouse-gas mitigation options for agriculture. We find that the large-scale use of bioenergy, if not implemented properly, would raise food prices and increase the number of people at risk of hunger in many areas of the world. For example, an increase in global bioenergy demand from 200 to 300 EJ causes a -11% to +40% change in food crop prices and decreases food consumption from -45 to -2 kcal person -1 day -1 , leading to an additional 0 to 25 million people at risk of hunger compared with the case of no bioenergy demand (90th percentile range across models). This risk does not rule out the intensive use of bioenergy but shows the importance of its careful implementation, potentially including regulations that protect cropland for food production or for the use of bioenergy feedstock on land that is not competitive with food production.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Aridification of Colorado River Basin's Snowpack Regions Has Driven Water Losses Despite Ameliorating Effects of Vegetation

Abstract The Colorado River Basin is an important natural resource for the semi‐arid southwestern United States (US), where it provides water to more than 40 million people. While nearly 1.5°C of anthropogenic warming has occurred across this region from the 1880s to 2021, climate models show little agreement in the precipitation change during the same historical period, with no trend in the mean of the latest (sixth) generation of Global Climate Models. As such, here we focus on how the CO 2 increase and associated anthropogenic warming over the historical period has impacted runoff across the Colorado Basin. We find that the Colorado Basin's runoff over the historical period has decreased by 8.1% per degree Celsius of warming (°C −1 ). However, the magnitude of this sensitivity is reduced to 6.8% °C −1 when considering vegetation response to historical CO 2 . For present‐day conditions, this translates to runoff reductions of 10.3% due to anthropogenic increases in both temperature and CO 2 since 1880. We demonstrate that Colorado Basin's natural flow has been decreased by roughly the storage of Lake Mead during the 2000–2021 megadrought due to this long term anthropogenic influence, suggesting the basin's first shortage in 2021 would likely not have occurred without anthropogenic warming. We further show warming has led to disproportionate aridification in snowpack regions, causing runoff to decline at double the rate relative to non‐snowpack regions. Thus, despite only making up ∼30% of the basin's drainage area, 86% of runoff decreases in the Colorado Basin is driven by water loss in snowpack regions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Mathematical modeling and parameter estimation of MFI membranes for para/ortho‐xylene separation

Abstract A mathematical model of a membrane with a thin, oriented, and selective MFI layer, which also includes contributions from defects, pore blockages, support layer, and external mass transfer, was formulated based on the Maxwell‐Stefan equations. It was validated using reported (Kim et al., Angew Chemie Int Ed, 2018, 57:480–485; Jeon et al., Nature, 2017, 543:690–694) para/ortho‐xylene separation data from five MFI membranes. The diffusivities of the xylenes were considered to be the same for all membranes, while the thickness and the density of defects and pore blockage were treated as unique properties of each membrane, and their contributions were estimated by fitting the model to the corresponding separation data. The effects of these properties and the role of permeate pressure on the separation performance were subsequently analyzed. The proposed modeling, parameter estimation, and analysis framework allow one to quantitatively interpret the variation of separation performance, to understand separation bottlenecks, and to provide guidance for designing membranes with desired performance.

Liu, Jingjun↗