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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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At least 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Building Alternative Indices of Socioeconomic Status for Population Modeling in Data-Sparse Contexts (Short Paper)

Population modeling requires clear definitions of socioeconomic status (SES) to ensure overall estimate accuracy and locate potentially underserved subpopulations. This presents a challenge as SES can be measured in myriad ways and for divergent purposes, and the data required to calculate these metrics may be lacking, particularly in low and middle income countries (LMICs). To support more refined SES measurement, we explore improvements upon the Demographic and Health Survey’s (DHS) Wealth Index (DHS-WI) using alternative characterizations of SES based on multiple correspondence analysis (MCA) and hierarchical clustering. We produce the MCA-derived metrics first on a full suite of household economic, demographic, and dwelling variables, then on a reduced set of occupant-only SES characteristics. We explore the utility of these metrics relative to DHS-WI based on their ability to 1) differentiate DHS household types and 2) identify mixtures of SES levels within DHS samples and mapped at high spatial resolution. We find that our full suite MCA yields more clearly defined SES segments and that our reduced MCA delineates occupant SES most clearly, suggesting potential pathways to improve upon the DHS-WI in future population modeling efforts for LMICs.

Cunningham, Angela↗
DOE OSTI2022

Magnetic exchange interactions in binuclear and tetranuclear iron(III) complexes described by spin‐flip DFT and Heisenberg effective Hamiltonians

Abstract Low‐energy spectra of single‐molecule magnets (SMMs) are often described by Heisenberg Hamiltonians. Within this formalism, exchange interactions between magnetic centers determine the ground‐state multiplicity and energy separation between the ground and excited states. In this contribution, we extract exchange coupling constants ( J ) for a set of iron (III) binuclear and tetranuclear complexes from all‐electron calculations using non‐collinear spin‐flip time‐dependent density functional theory (NC‐SF‐TDDFT). For 12 binuclear complexes with J ‐values ranging from −6 to −132 cm −1 , our benchmark calculations using the short‐range hybrid ω PBEh functional and 6‐31G(d,p) basis set agree well with the experimentally derived values (mean absolute error of 4.7 cm −1 ). For the tetranuclear SMMs, the computed J constants are within 6 cm −1 from the experimentally derived values. We explore the range of applicability of the Heisenberg model by analyzing bonding patterns in these Fe(III) complexes using natural orbitals (NO), their occupations, and the number of effectively unpaired electrons. The results illustrate the efficiency of the spin‐flip protocol for computing the exchange couplings and the utility of the NO analysis in assessing the validity of effective spin Hamiltonians.

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

Hopping mediated transport between finite pools of redox proteins

Transport reactions in biology involve the flow of particles—electrons, ions, or molecules—between reservoirs. Here, we explore how electron transport between finite reservoirs depends on the nature of the reservoirs, including their size, occupancy, and interactions. We compare the transport kinetics produced by narrowband and wideband infinite reservoir models (described earlier) with a finite narrowband reservoir model. The transport between finite reservoirs is found to depend on both the initial charge distribution and the number of carriers present. Whether or not a steady-state transport regime is accessed prior to reaching the equilibrium charge distribution depends on these initial conditions.

10 SYNTHETIC FUELS↗
DOE OSTI2024

X-ray Security Imaging on Personal Dosimetry [Slides]

Federal regulations mandate that personal dosimetry devices — like optically stimulated luminescence (OSLs) — must be worn by all US Department of Energy (DOE) and associated radiation workers to track their occupational dose. Unfortunately, the inadvertent passage of OSLs through x-ray security scanners can compromise their validity. With the advent of high energy, advanced resolution security technology used in airports, this once insignificant issue now requires that Radiological Control (RadCon) be able to accurately discern non-occupational dose to effected OSLs. This presentation will discuss the principles, methods, and, rather surprising, models for establishing the corrective dose estimates at the Idaho National Laboratory (INL), and its implication across the DOE.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2024

Intern Sized Poster for Dosimetry Research

Federal regulations mandate that personal dosimetry devices — like optically stimulated luminescence (OSLs) — must be worn by all US Department of Energy (DOE) and associated radiation workers to track their occupational dose. Unfortunately, the inadvertent passage of OSLs through x-ray security scanners can compromise their validity. With the advent of high energy, advanced resolution security technology used in airports, this once insignificant issue now requires that Radiological Control (RadCon) be able to accurately discern non-occupational dose to effected OSLs. This presentation will discuss the principles, methods, and, rather surprising, models for establishing the corrective dose estimates at the Idaho National Laboratory (INL), and its implication across the DOE.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2024

Intern Sized Poster for Dosimetry Research

Federal regulations mandate that personal dosimetry devices — like optically stimulated luminescence (OSLs) — must be worn by all US Department of Energy (DOE) and associated radiation workers to track their occupational dose. Unfortunately, the inadvertent passage of OSLs through x-ray security scanners can compromise their validity. With the advent of high energy, advanced resolution security technology used in airports, this once insignificant issue now requires that Radiological Control (RadCon) be able to accurately discern non-occupational dose to effected OSLs. This presentation will discuss the principles, methods, and, rather surprising, models for establishing the corrective dose estimates at the Idaho National Laboratory (INL), and its implication across the DOE.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2024

X-ray Security Imaging on Personal Dosimetry

Federal regulations mandate that personal dosimetry devices — like optically stimulated luminescence (OSLs) — must be worn by all US Department of Energy (DOE) and associated radiation workers to track their occupational dose. Unfortunately, the inadvertent passage of OSLs through x-ray security scanners can compromise their validity. With the advent of high energy, advanced resolution security technology used in airports, this once insignificant issue now requires that Radiological Control (RadCon) be able to accurately discern non-occupational dose to effected OSLs. This presentation will discuss the principles, methods, and, rather surprising, models for establishing the corrective dose estimates at the Idaho National Laboratory (INL), and its implication across the DOE.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2022

Entanglement and seniority

In quantum mechanics entanglement is the most striking phenomenon which has no counterpart in classical systems. Although, different approaches have already been developed to study correlations in the case of indistinguishable particles, the exploration of the so-called mode entanglement is still in its initial stage in nuclear physics. Study of mode-entanglement in the seniority model, derivation of analytic formulas for the one-body reduced density matrix of states with seniority $ν$ = 0, 1, 2, and $ν$ = 3, and also determination of the particle number dependence of the one-body reduced density matrix for arbitrary seniority. In addition, comparison of the predictions of the seniority model with the results of the shell model to gain insight into the structure and correlations of the ground and lowest yrast states. In the seniority model the analytic results are calculated using the quasi-spin formalism. The numerical shell model calculations are carried out in the standard shell model framework using an inert core. The applied realistic effective interactions are derived earlier using the $G$-matrix formalism. The density matrix renormalization group method is also applied in order to directly calculate the mode entropies. In the seniority model simple analytical expressions are given for the mode entropies. The peculiar behavior of the half-filled shells and the seniority-zero states are revealed. Numerical results are presented for the lightest stable calcium isotopes and for 94 Ru nucleus. For 94 Ru, the seniority model accounts for the 0$g$ 9/2 mode entropies, but seniority mixing is important for certain yrast states. Furthermore, interaction induced quantum fluctuations decrease the occupation of the 0$f$ 5/2 , 1$p$ 3/2 and 1$p$ 1/2 shells, and amount in non-negligible mode entropies on these shells, too, clearly outside the scope of the simple (0$g$ 9/2 ) 4 seniority model. The 0$f$ 7/2 shell-based seniority model is more accurate for the Ca isotopes, but seniority mixing is substantial for some 44 Ca yrast states, too. Mode and one-body entanglement entropies are useful tools to investigate the structure of quantum correlations in nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Ground-state properties of the Hubbard model in one and two dimensions from the Gutzwiller conjugate gradient minimization theory

We introduce Gutzwiller conjugate gradient minimization (GCGM) theory, an ab initio quantum many-body theory for computing the ground-state properties of infinite systems. GCGM uses the Gutzwiller wave function but does not use the commonly adopted Gutzwiller approximation (GA), which is a major source of inaccuracy. Instead, the theory uses an approximation that is based on the occupation probability of the on-site configurations, rather than approximations that decouple the site-site correlations as used in the GA. We test the theory in the one-dimensional and two-dimensional Hubbard models at various electron densities and find that GCGM reproduces energies and double occupancies in reasonable agreement with benchmark data at a very small computational cost.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Mathematical solutions in internal dose assessment: A comparison of Python-based differential equation solvers in biokinetic modeling

Abstract In biokinetic modeling systems employed for radiation protection, biological retention and excretion have been modeled as a series of discretized compartments representing the organs and tissues of the human body. Fractional retention and excretion in these organ and tissue systems have been mathematically governed by a series of coupled first-order ordinary differential equations (ODEs). The coupled ODE systems comprising the biokinetic models are usually stiff due to the severe difference between rapid and slow transfers between compartments. In this study, the capabilities of solving a complex coupled system of ODEs for biokinetic modeling were evaluated by comparing different Python programming language solvers and solving methods with the motivation of establishing a framework that enables multi-level analysis. The stability of the solvers was analyzed to select the best performers for solving the biokinetic problems. A Python-based linear algebraic method was also explored to examine how the numerical methods deviated from an analytical or semi-analytical method. Results demonstrated that customized implicit methods resulted in an enhanced stable solution for the inhaled 60 Co (Type M) and 131 I (Type F) exposure scenarios for the inhalation pathway of the International Commission on Radiological Protection (ICRP) Publication 130 Human Respiratory Tract Model (HRTM). The customized implementation of the Python-based implicit solvers resulted in approximately consistent solutions with the Python-based matrix exponential method ( expm ). The differences generally observed between the implicit solvers and expm are attributable to numerical precision and the order of numerical approximation of the numerical solvers. This study provides the first analysis of a list of Python ODE solvers and methods by comparing their usage for solving biokinetic models using the ICRP Publication 130 HRTM and provides a framework for the selection of the most appropriate ODE solvers and methods in Python language to implement for modeling the distribution of internal radioactivity.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2026

Kondo effect in ferromagnetic quantum critical CeRh 6 ⁢Ge 4

The mechanism of a pressure-induced quantum critical point in the heavy fermion ferromagnet CeRh 6 ⁢Ge 4 has attracted interest, as ferromagnetic quantum criticality in a clean itinerant Ce compound is typically avoided. The localized versus itinerant character of the 4⁢𝑓 electrons is a key aspect for understanding this behavior. We investigated the electronic structure of the 4⁢𝑓 shell in CeRh 6 ⁢Ge 4 using core-level photoelectron and x-ray absorption spectroscopy, demonstrating the hybridization of Ce 4⁢𝑓 with the conduction electrons. Linearly polarized x-ray absorption reveals a temperature-dependent linear dichroism consistent with the crystal-electric-field sequence as inferred from the static susceptibility. This dichroism cannot be described by an ionic full-multiplet model alone, but is reproduced by including the Kondo effect within a single-impurity Anderson model in the noncrossing approximation. The Kondo effect mixes higher-lying crystal-field states into a resulting multiorbital ground state with 4⁢𝑓 occupancy, 𝑛 𝑓 ∼ 0.9. Deviations at low temperatures between the measured linear dichroism and calculated dichroism suggest an orbital-dependent Kondo effect. A scenario in which there is a multiorbital ground state and orbital-dependent Kondo hybridization should be a starting point for a model of pressure-induced criticality in CeRh 6 ⁢Ge 4 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Electronic Structure Theory and Novel Materials

This grant supported research on electronic structure and materials theory, with focus on three main issues: (i) novel techniques to deal with correlation in the electronic ground-state, (ii) topological materials, (iii) the phase diagram of lattice spin models. Regarding (i), we applied to the homogeneous electron liquid an approach that we previously developed in the context of molecular systems. In this scheme the electronic occupation probabilities and the natural spin orbitals are used to construct an approximate two-body density matrix for the electronic ground-state. Regarding (ii) we used standard electronic structure methods based on density functional theory to model topological materials and interpret experimental observations. Finally, regarding (iii) we further developed a numerical approach to compute the renormalized couplings within real space renormalization group theory in the context of lattice spin models. The main findings were the following. (i) We found that with our approximate two-body density matrix, which works well for small molecules, is not sufficiently accurate for condensed phase systems. Missing a systematic way of improving on the adopted approximations, we decided not to pursue this approach. (ii) We performed two studies. In one, we investigated the influence of Te defects on the topological properties of a WTe2 monolayer, finding that while Te vacancies, even in modest concentration, destroy the topological character, Te adatoms do not, consistent with a recent experiment. In another study, we predicted Weyl semimetal character and strong anomalous Hall effect in the Heusler compensated ferrimagnet Ti2MnAl. (iii) We developed a new Monte Carlo method to do real space renormalization group calculations for lattice spin models. We subsequently extended the scheme to deal with lattice spin models in presence of quenched disorder, finding that the approach can distinguish systems with finite and strong disorder. In the finite disorder case, the method allows one to find with good approximation the critical coupling distribution and the critical exponents.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Configuration mixing in 28 Mg and the 26 Mg (t,p) 28 Mg reaction

We have studied the 26 Mg(t,p) 28 Mg reaction. The nucleus 28 Mg lies between 24 Mg and 32 Mg, the latter of which is central to the “island of inversion” characterized by low-lying neutron fp-shell configurations. The present results show that the second-excited 0 + state in 28 Mg contains large fp-shell occupation for the neutrons. The experiment was performed in inverse kinematics using the HELIcal Orbit Spectrometer (HELIOS) at Argonne National Laboratory. Shell-model calculations using the SDPF-MU interaction yielded level energies and two-neutron transfer amplitudes that were used in one-step distorted-wave Furthermore, born approximation calculations to provide theoretical predictions of the proton angular distributions. In many, but not all cases, the data were in good agreement with theoretical predictions.

20 ≤ A ≤ 38↗
DOE OSTI2025

Mechanism of Lithium Ion Exchange Into Spinel Manganese Oxide

Lithium manganese oxide (LMO) is an effective absorbent for lithium recovery from brines, characterized by its high adsorption capacity, excellent regeneration performance, and selectivity. Here, this study investigates the mechanisms of material degradation during lithium loading and unloading in LMO, employing a combination of time‐resolved Raman spectroscopy, X‐ray diffraction, and X‐ray photoelectron spectroscopy. Key findings reveal that the A 1g vibrational mode wavenumber shifts from 635 cm −1 at the onset of lithium ion exchange to 656 cm −1 after 12 min, indicating local symmetry loss and manganese (Mn) loss during lithium intercalation. The proposed lithium exchange mechanism involves initial occupation of tetrahedral interstitial voids, followed by migration into interstitial sites between Mn octahedral sites. Computational modeling suggests that the loss of symmetry in MnO cubane‐like groups occurs as lithium migrates, significantly affecting the Raman spectra. Importantly, the study demonstrates that after 100 cycles of lithium/hydrogen loading, a 24% loss in Mn is observed, which correlates with decreased structural stability; however, the structural integrity of LMO is enhanced when subjected to multiple cycles without complete loading. Here, these insights contribute to the understanding of LMO's performance in lithium recovery applications and highlight potential strategies to optimize its use in future technologies.

15 GEOTHERMAL ENERGY↗
DOE OSTI2021

Benzo[a]pyrene (BaP) metabolites predominant in human plasma following escalating oral micro-dosing with [ 14 C]-BaP

Benzo[a]pyrene (BaP) is formed by incomplete combustion of organic materials (petroleum, coal, tobacco, etc.). BaP is designated by the International Agency for Research on Cancer as a group 1 known human carcinogen; a classification supported by numerous studies in preclinical models and epidemiology studies of exposed populations. Risk assessment relies on toxicokinetic and cancer studies in rodents at doses 5–6 orders of magnitude greater than average human uptake. Using a dose–response design at environmentally relevant concentrations, this study follows uptake, metabolism, and elimination of [ 14 C]-BaP in human plasma by employing UPLC - accelerator mass spectrometry (UPLC-AMS). Volunteers were administered 25, 50, 100, and 250 ng (2.7–27 nCi) of [ 14 C]-BaP (with interceding minimum 3-week washout periods) with quantification of parent [ 14 C]-BaP and metabolites in plasma measured over 48 h. [ 14 C]-BaP median T max was 30 min with C max and area under the curve (AUC) approximating dose-dependency. Marked inter-individual variability in plasma pharmacokinetics following a 250 ng dose was seen with 7 volunteers as measured by the C max (8.99 ± 7.08 ng × mL -1 ) and AUC0-48hr (68.6 ± 64.0 fg × hr -1 × mL -1 ). Approximately 3–6% of the [ 14 C] recovered (AUC 0-48 hr ) was parent compound, demonstrating extensive metabolism following oral dosing. Metabolite profiles showed that, even at the earliest time-point (30 min), a substantial percentage of [ 14 C] in plasma was polar BaP metabolites. The best fit modeling approach identified non-compartmental apparent volume of distribution of BaP as significantly increasing as a function of dose (p = 0.004). Bay region tetrols and dihydrodiols predominated, suggesting not only was there extensive first pass metabolism but also potentially bioactivation. AMS enables the study of environmental carcinogens in humans with de minimus risk, allowing for important testing and validation of physiologically based pharmacokinetic models derived from animal data, risk assessment, and the interpretation of data from high-risk occupationally exposed populations.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Ontologies at Work: Analyzing Information Requirements for Model Predictive Control in Buildings

Model Predictive Control (MPC) has shown significant potential for improving energy efficiency, indoor air quality and occupant comfort of buildings. MPC-based control algorithms have also shown the ability to shift loads and optimize for multiple objectives, including but not limited to reducing the green-house gas emissions, energy costs and peak demand. However, one of the main implementation challenges of these control algorithms is the integration and configuration effort needed to deploy a supervisory MPC controller in a building. By assigning standardized references to information sources and control points in buildings, existing studies have shown that semantic ontologies and corresponding queries have the potential to ease the deployment of such controllers. Yet, the use of semantic information to ease the deployment processes of MPC controllers is still limited. In this paper, we review three MPC experiments and synthesize the information requirements of these optimization problems. We then turn to existing and upcoming semantic ontologies such as Brick, SAREF and ASHRAE Standard 223 to represent these requirements, evaluating their potential to support the implementation of an MPC controller. This investigation concludes with a discussion of existing opportunities and open questions that the community should explore to support more streamlined MPC implementations.

Prakash, Anand Krishnan↗
DOE OSTI2020

OpenStudio-Occupant-Variability-Gem v1.0

This gem contains methods to introduce occupant-related variability to extend core OpenStudio SDK. The goal of introducing the variability is to improve the assumptions related to stochastic occupant movement, occupant-related lighting and electric equipment, and thermostat set points schedules in traditional OpenStudio and EnergyPlus models.

Li, Han↗
DOE OSTI2021

A proposed framework for the development and qualitative evaluation of West Nile virus models and their application to local public health decision-making

West Nile virus (WNV) is a globally distributed mosquito-borne virus of great public health concern. The number of WNV human cases and mosquito infection patterns vary in space and time. Many statistical models have been developed to understand and predict WNV geographic and temporal dynamics. However, these modeling efforts have been disjointed with little model comparison and inconsistent validation. In this paper, we describe a framework to unify and standardize WNV modeling efforts nationwide. WNV risk, detection, or warning models for this review were solicited from active research groups working in different regions of the United States. A total of 13 models were selected and described. The spatial and temporal scales of each model were compared to guide the timing and the locations for mosquito and virus surveillance, to support mosquito vector control decisions, and to assist in conducting public health outreach campaigns at multiple scales of decision-making. Our overarching goal is to bridge the existing gap between model development, which is usually conducted as an academic exercise, and practical model applications, which occur at state, tribal, local, or territorial public health and mosquito control agency levels. The proposed model assessment and comparison framework helps clarify the value of individual models for decision-making and identifies the appropriate temporal and spatial scope of each model. This qualitative evaluation clearly identifies gaps in linking models to applied decisions and sets the stage for a quantitative comparison of models. Specifically, whereas many coarse-grained models (county resolution or greater) have been developed, the greatest need is for fine-grained, short-term planning models (m–km, days–weeks) that remain scarce. We further recommend quantifying the value of information for each decision to identify decisions that would benefit most from model input.

60 APPLIED LIFE SCIENCES↗