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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 OSTI2021

Validation Metrics for Fixed Effects and Mixed-Effects Calibration

The modern scientific process often involves the development of a predictive computational model. To improve its accuracy, a computational model can be calibrated to a set of experimental data. A variety of validation metrics can be used to quantify this process. Some of these metrics have direct physical interpretations and a history of use, while others, especially those for probabilistic data, are more difficult to interpret. In this work, a variety of validation metrics are used to quantify the accuracy of different calibration methods. Frequentist and Bayesian perspectives are used with both fixed effects and mixed-effects statistical models. Through a quantitative comparison of the resulting distributions, the most accurate calibration method can be selected. Two examples are included which compare the results of various validation metrics for different calibration methods. It is quantitatively shown that, in the presence of significant laboratory biases, a fixed effects calibration is significantly less accurate than a mixed-effects calibration. This is because the mixed-effects statistical model better characterizes the underlying parameter distributions than the fixed effects model. The results suggest that validation metrics can be used to select the most accurate calibration model for a particular empirical model with corresponding experimental data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Line coupling and line mixing effects on calculated widths of symmetric-top molecules with the k-degeneracy: A theoretical study of N 2 -, O 2 -, and air-broadened lines of CH 3 I

Calculations of the N 2 -, O 2 -, and air-broadened widths, together with their temperature dependence exponents have been made for transitions of CH 3 I in the ν 5 and ν 6 bands. The calculations are based on a semi-classical line shape formalism developed by the current authors through modifying and refining the Robert-Bonamy formalism. In recent years, we have applied this formalism for linear molecules, symmetric-top molecules with inversion symmetry, and asymmetric-top molecules. For symmetric-top molecules with the k degeneracy such as CH 3 I, the formalism has a new feature. In this case, one should consider each of the CH 3 I transitions labeled by k i or f ≠ 0 as a doublet. Then, one needs to consider the effects of the line mixing process between these two components. Furthermore, comparisons of our theoretical predictions with some data available demonstrate a very reasonable agreement. Finally, we propose new experiments at higher perturber pressures that would enable one to check the theoretically calculated relaxation matrices and to extend the analysis to the inter-doublet mixing effects.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

The j and k dependencies of the line coupling and line mixing effects: Theoretical studies of the relaxation matrices of N 2 -broadened CH 3 D

Line coupling and line mixing effects in parallel and perpendicular bands of CH 3 D perturbed by N 2 have been studied. The work focuses on exhibiting the j and k dependencies of these two processes. The calculations were based on a previously reported anisotropic intermolecular potential including both the long-range multipole, induction, and dispersion forces and a short-range atom-atom model. Throughout this work, it is shown that components with L 1 = 3 of the atom-atom model are dominant contributions to the diffusion operator. As a consequence, in comparison with other molecular systems such as the CH 3 Cl-N 2 and CH 3 I-N 2 , theoretically predicted line coupling and line mixing effects exhibit completely new j and k dependencies. In general, the theoretically calculated halfwidths and intra-doublets’ off-diagonal elements of the relaxation matrix are in reasonable agreement with measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

HighDimMixedModels.jl: Robust high-dimensional mixed-effects models across omics data

High-dimensional mixed-effects models are an increasingly important form of regression in which the number of covariates rivals or exceeds the number of samples, which are collected in groups or clusters. The penalized likelihood approach to fitting these models relies on a coordinate descent algorithm that lacks guarantees of convergence to a global optimum. Here, we empirically study the behavior of this algorithm on simulated and real examples of three types of data that are common in modern biology: transcriptome, genome-wide association, and microbiome data. Our simulations provide new insights into the algorithm’s behavior in these settings, and, comparing the performance of two popular penalties, we demonstrate that the smoothly clipped absolute deviation (SCAD) penalty consistently outperforms the least absolute shrinkage and selection operator (LASSO) penalty in terms of both variable selection and estimation accuracy across omics data. To empower researchers in biology and other fields to fit models with the SCAD penalty, we implement the algorithm in a Julia package, HighDimMixedModels.jl .

Gorstein, Evan↗
DOE OSTI2021

Theoretical study of CH 3 Cl-N 2 line shapes in the ν 1 band. Line mixing effects in QR doublets and QQ k sub-branches

Line coupling and line mixing effects of CH 3 Cl lines in the ν 1 band perturbed by N 2 have been investigated. We have taken into account the non-diagonality of the exp(–S 2 ) operator within specified line spaces as well as the k-degeneracy of the transitions (due to the double degeneracy of the j,k levels with k ≠ 0). These transitions should be considered as doublets coupled by the line mixing process. A new problem appears in the calculation when the atom-atom potential model is introduced. In order to overcome this difficulty, a pragmatic approach is proposed. Comparisons of theoretically calculated matrix elements of W with measurements of QR(j,k) doublets as well as some QQ k sub-branches, which are strongly affected by line mixing, have been made. Finally, the results show that the formalism improved in this way leads to rather accurate predictions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Nonideal mixing effects in warm dense matter studied with first-principles computer simulations

Here, we study nonideal mixing effects in the regime of warm dense matter (WDM) by computing the shock Hugoniot curves of BN, MgO, and MgSiO 3 . First, we derive these curves from the equations of state (EOS) of the fully interacting systems, which were obtained using a combination of path integral Monte Carlo calculations at high temperature and density functional molecular dynamics simulations at lower temperatures. We then use the ideal mixing approximation at constant pressure and temperature to rederive these Hugoniot curves from the EOS tables of the individual elements. We find that the linear mixing approximation works remarkably well at temperatures above ~2 × 10 5 K, where the shock compression ratio exceeds ~3.2. The shape of the Hugoniot curve of each compound is well reproduced. Regions of increased shock compression, which emerge because of the ionization of L and K shell electrons, are well represented, and the maximum compression ratio of the Hugoniot curves is reproduced with high precision. Some deviations are seen near the onset of the L shell ionization regime, where ionization equilibrium in the fully interacting system cannot be well reproduced by the ideal mixing approximation. This approximation also breaks down at lower temperatures, where chemical bonds play an increasingly important role. However, the results imply that the equilibrium properties of binary and ternary mixtures in the regime of WDM can be derived from the EOS tables of the individual elements. This significantly simplifies the characterization of binary and ternary mixtures in the WDM and plasma phases, which otherwise requires large numbers of more computationally expensive first-principles computer simulations.

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

Evaluation of partial volume correction and analysis of longitudinal [ 18 F]GTP1 tau PET imaging in Alzheimer's disease using linear mixed-effects models

Purpose: We evaluated the impact of partial volume correction (PVC) methods on the quantification of longitudinal [ 18 F]GTP1 tau positron-emission tomography (PET) in Alzheimer's disease and the suitability of describing the tau pathology burden temporal trajectories using linear mixed-effects models (LMEM). Methods: We applied van Cittert iterative deconvolution (VC), 2-compartment, and 3-compartment, and the geometric transfer matrix plus region-based voxelwise methods to data acquired in an Alzheimer's disease natural history study over 18 months at a single imaging site. We determined the optimal PVC method by comparing the standardized uptake value ratio change (%ΔSUVR) between diagnostic and tau burden–level groups and the longitudinal repeatability derived from the LMEM. The performance of LMEM analysis for calculating %ΔSUVR was evaluated in a natural history study and in a multisite clinical trial of semorinemab in prodromal to mild Alzheimer's disease by comparing results to traditional per-visit estimates. Results: The VC, 2-compartment, and 3-compartment PVC methods had similar performance, whereas region-based voxelwise overcorrected regions with a higher tau burden. The lowest within-subject variability and acceptable group separation scores were observed without PVC. The LMEM-derived %ΔSUVR values were similar to the per-visit estimates with lower variability. Conclusion: The results indicate that the tested PVC methods do not offer a clear advantage or improvement over non-PVC images for the quantification of longitudinal [ 18 F]GTP1 PET data. LMEM offers a robust framework for the longitudinal tau PET quantification with low longitudinal test–retest variability. Clinical trial registration: NCT02640092 and NCT03289143.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

A Robust Segmented Mixed Effect Regression Model for Baseline Electricity Consumption Forecasting

Renewable energy production has been surging around the world in recent years. To mitigate the increasing uncertainty and intermittency of the renewable generation, proactive demand response algorithms and programs are proposed and developed to further improve the utilization of load flexibility and increase the efficiency of power system operation. One of the biggest challenges to efficient control and operation of demand response resources is how to forecast the baseline electricity consumption and estimate the load impact from demand response resources accurately. In this paper, we propose a mixed effect segmented regression model and a new robust estimate for forecasting the baseline electricity consumption in Southern California, USA, by combining the ideas of random effect regression model, segmented regression model, and the least trimmed squares estimate. Since the log-likelihood of the considered model is not differentiable at breakpoints, we propose a new backfitting algorithm to estimate the unknown parameters. The estimation performance of the new estimation procedure has been demonstrated with both simulation studies and the real data application for the electric load baseline forecasting in Southern California.

42 ENGINEERING↗
DOE OSTI2021

Estimating basis functions in massive fields under the spatial mixed effects model

Abstract Spatial prediction is commonly achieved under the assumption of a Gaussian random field by obtaining maximum likelihood estimates of parameters, and then using the kriging equations to arrive at predicted values. For massive datasets, fixed rank kriging using the expectation–maximization algorithm for estimation has been proposed as an alternative to the usual but computationally prohibitive kriging method. The method reduces computation cost of estimation by redefining the spatial process as a linear combination of basis functions and spatial random effects. A disadvantage of this method is that it imposes constraints on the relationship between the observed locations and the knots. We develop an alternative method that utilizes the spatial mixed effects model, but allows for additional flexibility by estimating the range of the spatial dependence between the observations and the knots via an alternating expectation conditional maximization algorithm. Experiments show that our methodology improves estimation without sacrificing prediction accuracy while also minimizing the additional computational burden of extra parameter estimation. The methodology is applied to a temperature dataset archived by the United States National Climate Data Center, with improved results over previous methodology.

Pazdernik, Karl↗
DOE OSTI2022

Probing eddy size and its effective mixing length in stably stratified roughness sublayer flows

Stably stratified roughness sublayer flows are ubiquitous yet remain difficult to represent in models and to interpret using field experiments. Here, continuous high-frequency potential temperature profiles from the forest floor up to 6.5 times the canopy height observed with distributed temperature sensing (DTS) are used to link eddy topology to roughness sublayer stability correction functions and coupling between air layers within and above the canopy. The experiments are conducted at two forest stands classified as hydrodynamically sparse and dense. Near-continuous profiles of eddy sizes (length scales) and effective mixing lengths for heat are derived from the observed profiles using a novel conditional sampling approach. The approach utilizes potential temperature isoline fluctuations from a statically stable background state. The transport of potential temperature by an observed eddy is assumed to be conserved (adiabatic movement) and we assume that irreversible heat exchange between the eddy and the surrounding background occurs along the (vertical) periphery of the eddy. This assumption is analogous to Prandtl's mixing-length concept, where momentum is transported rapidly vertically and then equilibrated with the local mean velocity gradient. A distinct dependence of the derived length scales on background stratification, height above ground, and canopy characteristics emerges from the observed profiles. Implications of these findings for (1) the failure of Monin–Obukhov similarity in the roughness sublayer and (2) above-canopy flow coupling to the forest floor are examined. The findings have practical applications in terms of analysing similar DTS data sets with the proposed approach, modelling roughness sublayer flows, and interpreting nocturnal eddy covariance measurements above tall forested canopies.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Tank 27 Solids Disturbance Testing Using M-Star for the Impact of CSMP Usage on Blend Tank Mixing Effectiveness

Savannah River Mission Completion (SRMC) plans to operate Tank 27as a blend tank for future waste disposal operations. It is desirable to avoid additional worker exposure by using the planned commercial submersible mixing pump (CSMP) installations in Risers B2 and B4 to function as the blend pumps for prolonged blend tank operations. The purpose of this task is to evaluate the impacts to mixing across a range of pump installation heights from 1 to 201 inches above the tank floor. The CSMPs shall maintain adequate blending within a 24 hour maximum timeframe and an adequate nozzle discharge velocity as outlined in U-ESR-G-00030, using the specifications of the planned CSMPs listed in PO SRRA149971 and M-DS-G-00081. Specifications include: maximum pump diameter of D=22.5 in., dual nozzles placed tangentially opposed with nominal inside diameter of 2 in., total flow range (both nozzles combined) of 500 to 1950 GPM and maximum RPM of 1800. Tank 27 is expected to have a fill height maximum of 360". This analysis began by using results from the 2010 testing and applying them to the Tank 27 design to calculate a mixing time as a function of pump flow rate. These results were modified to account for the higher liquid level in Tank 27. Once the liquid level was increased to 360 inches, the results were modified to account for a higher viscosity in Tank 27 than in the testing. Once the viscosity was increased, the effect of changing pump elevation was applied to calculations of the mixing time in Tank 27. Finally, the uncertainty from the testing was included in the analysis to recommend a blend time as a function of pump flow rate and elevation. The conclusion from this study is that the particles in tank 27 will be suspended at both the 600 and 900 gpm flow rates. Only particles above 90 micron will not be suspended in significant amounts when the flow rate is 600 gpm. At 900 gpm even 100 micron particles were thoroughly suspended in the tank. From the series of simulations it has been concluded that it will not be possible to mix tank 27 at the proposed fluid flow rates and not suspend the solid particles at the bottom of the tank.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Mixing effects on spectroscopy and partonic observables of heavy mesons with logarithmic confining potential in a light-front quark model

Using the variational principle, we systematically investigate the mass spectra and wave functions of both 1⁢𝑆 and 2⁢𝑆 state heavy pseudoscalar (𝑃) and vector (𝑉) mesons within the light-front quark model. This approach incorporates a Coulomb plus logarithmic confinement potential to accurately describe the constituent quark and antiquark dynamics. Additionally, spin hyperfine interactions are introduced perturbatively to compute the masses of pseudoscalar and vector mesons. The present analyses of the 1⁢𝑆 and 2⁢𝑆 states require the consideration of mixing between them to account for empirical constraints. These constraints include the mass gap Δ⁢𝑀 𝑃 >Δ⁢𝑀 𝑉 , where Δ⁢𝑀 𝑃⁡(𝑉) =𝑀$^{2⁢𝑆}_{𝑃⁡(𝑉)}$−𝑀$^{1⁢𝑆}_{𝑃⁡(𝑉)}$ and the hierarchy of the decay constants 𝑓 1⁢𝑆 >𝑓 2⁢𝑆 . We find the optimal value of the mixing angle to be 𝜃 =1⁢8°, significantly enhancing the consistency between our spectroscopic predictions and the experimental data compiled by the Particle Data Group. Furthermore, based on the predicted mass, the newly observed resonance 𝐵 𝐽⁡ (5840) could be assigned as a 2 1⁢ 𝑆 0 state in the 𝐵 meson family. The study also reports various pertinent observables, including twist-two distribution amplitudes, electromagnetic form factors, charge radii, 𝜉 moments, and transition form factors that are found to be consistent with both available lattice simulations and experimental data. In addition, our predicted branching ratios for the channels of 𝐵 + →𝜏 + ⁢𝜈 𝜏 as well as rare decays of 𝐵 0 and 𝐵$^0_𝑠$ appear in accordance with experimental data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Mixed Effect Modeling of Dose and Linear Energy Transfer Correlations With Brain Image Changes After Intensity Modulated Proton Therapy for Skull Base Head and Neck Cancer

Intensity modulated proton therapy (IMPT) could yield high linear energy transfer (LET) in critical structures and increased biological effect. For head and neck cancers at the skull base this could potentially result in radiation-associated brain image change (RAIC). The purpose of the current study was to investigate voxel-wise dose and LET correlations with RAIC after IMPT.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2026

Band-mixing effects in one-dimensional charge transfer insulators

The low-energy properties of transition metal oxides (TMOs) are governed by the electrons occupying strongly correlated $d$-orbitals that are hybridized with surrounding ligand oxygen $p$ orbitals to varying degrees. Their physics is thus established by a complex interplay between the transition-metal (TM)-ligand hopping $t$, charge transfer energy $\Delta_\mathrm{CT}$, and on-site TM Hubbard repulsion $U$. Here, we study the spectral properties of a one-dimensional (1D) analog of such a $pd$ system, with alternating TM $d$ and ligand anion $p$ orbitals situated along a chain. Using the density matrix renormalization group method, we study the model's single-particle spectral function, x-ray absorption spectrum, and dynamical spin structure factor as a function of $\Delta_\mathrm{CT}$ and $U$. In particular, we present results spanning from the Mott insulating ($\Delta_\mathrm{CT} > U$) to negative charge transfer regime $\Delta_\mathrm{CT} < 0$ to gain a better understanding of the ground and momentum-resolved excited state properties of these different regimes. Our results can guide new studies on TMOs that seek to situate them within the Mott-Hubbard/charge transfer insulator classification scheme.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

On the effect of mixing-driven vaporization in a homogeneous relaxation modeling framework

The homogeneous relaxation model (HRM) is one of the most widely used models to describe the liquid–gas phase transition in multiphase flows due to the occurrence of cavitation. However, in its original formulation, the HRM does not account for the presence of ambient gas species, which generally limits its applicability to the injector's internal flow where ambient gases are negligible. In this work, a mixing-driven vaporization (MDV) model was developed to extend the capability of the HRM in handling the mixing effect in the regions external to the nozzle, where vapor–liquid equilibrium for multi-species mixtures of fuel and ambient gas is considered. Herein, to assess the model performance, simulations of the Engine Combustion Network's Spray G injector were performed with the HRM and the MDV model under both flash-boiling and evaporating conditions. It was found that the MDV model led to a better match against x-ray measurements of fuel density in the near-nozzle region. In contrast to the HRM, the MDV model was able to reproduce the vaporization process in the mixing zone at the edge of the fuel jet, which aligns with the expected physics. This resulted in substantial differences in the prediction of other flow characteristics such as mixture temperature and pressure. Furthermore, this work demonstrates that evaporation timescales have a considerable effect on the MDV model's predictions, as shown by a parametric study in which a time factor was introduced to mimic the effect of different timescales due to different phase change mechanisms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Investigating the Effects of Mixing Dynamics on Twin-Screw Granule Quality Attributes via the Development of a Physics-Based Process Map

Twin-screw granulation (TSG) is an emerging continuous wet granulation technique that has not been widely applied in the industry due to a poor mechanistic understanding of the process. This study focuses on improving this mechanistic understanding by analyzing the effects of the mixing dynamics on the granule quality attributes (PSD, content uniformity, and microstructure). Mixing is an important dynamic process that simultaneously occurs along with the granulation rate mechanisms during the wet granulation process. An improved mechanistic understanding was achieved by identifying and quantifying the physically relevant intermediate parameters that affect the mixing dynamics in TSG, and then their effects on the granule attributes were analyzed by investigating their effects on the granulation rate mechanisms. The fill level, granule liquid saturation, extent of nucleation, and powder wettability were found to be the key physically relevant intermediate parameters that affect the mixing inside the twin-screw granulator. An improved geometrical model for the fill level was developed and validated against existing experimental data. Finally, a process map was developed to depict the effects of mixing on the temporal and spatial evolution of the materials inside the twin-screw granulator. This process map illustrates the mechanism of nucleation and the growth of the granules based on the fundamental material properties of the primary powders (solubility and wettability), liquid binders (viscosity), and mixing dynamics present in the system. Furthermore, it was shown that the process map can be used to predict the granule product quality based on the granule growth mechanism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗