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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 1,693 records · Page 94
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Public charging infrastructure for plug-in electric vehicles: What is it worth?

A lack of charging infrastructure is an important barrier to the growth of the plug-in electric vehicle (PEV) market. Public charging infrastructure has tangible and intangible value, such as reducing range anxiety or building confidence in the future of the PEV market. Quantifying the value of public charging infrastructure can inform analysis of investment decisions and can help predict the impact of charging infrastructure on future PEV sales. Estimates of willingness to pay (WTP) based on stated preference surveys are limited by consumers' lack of familiarity with PEVs. As an alternative, we focus on quantifying the tangible value of public PEV chargers in terms of their ability to displace gasoline use for PHEVs and to enable additional electric (e-) vehicle miles for BEVs, thereby mitigating the limitations of shorter range and longer recharging time. Simulation studies provide data that can be used to quantify e-miles enabled by public chargers and the value of additional e-miles can be inferred from econometric estimates of WTP for increased vehicle range. Functions are synthesized that estimate the WTP for public charging infrastructure by plug-in hybrid and battery electric vehicles, conditional on vehicle range, annual vehicle travel, pre-existing charging infrastructure, energy prices, vehicle efficiency, and household income. A case study based on California's public charging network in 2017 indicates that, to the purchaser of a new BEV with a 100-mile range and home recharging, existing public fast chargers are worth about $1500 for intraregional travel, and fast chargers along intercity routes are valued at over $6500.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2016

Dependence of nuclear quadrupole resonance transitions on the electric field gradient asymmetry parameter for nuclides with half-integer spins

Allowed transition energies and eigenstate expansions have been calculated and tabulated in numerical form as functions of the electric field gradient asymmetry parameter for the zero field Hamiltonian of quadrupolar nuclides with I=3/2,5/2,7/2, and 9/2. These results are essential to interpret nuclear quadrupole resonance (NQR) spectra and extract accurate values of the electric field gradient tensors. Applications of NQR methods to studies of electronic structure in heavy element systems are proposed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Prognostic analysis of high-flow nasal cannula therapy and non-invasive ventilation in mild to moderate hypoxemia patients and construction of a machine learning model for 48-h intubation prediction—a retrospective analysis of the MIMIC database

Background This study aims to investigate the clinical outcome between high-flow nasal cannula (HFNC) and non-invasive ventilation (NIV) therapy in mild to moderate hypoxemic patients on the first ICU day and to develop a predictive model of 48-h intubation. Methods The study included adult patients from the MIMIC III and IV databases who first initiated HFNC or NIV therapy due to mild to moderate hypoxemia (100 < PaO2/FiO2 ≤ 300). The 48-h and 30-day intubation rates were compared using cross-sectional and survival analysis. Nine machine learning and six ensemble algorithms were deployed to construct the 48-h intubation predictive models, of which the optimal model was determined by its prediction accuracy. The top 10 risk and protective factors were identified using the Shapley interpretation algorithm. Result A total of 123,042 patients were screened, of which, 673 were from the MIMIC IV database for ventilation therapy comparison (HFNC n = 363, NIV n = 310) and 48-h intubation predictive model construction (training dataset n = 471, internal validation set n = 202) and 408 were from the MIMIC III database for external validation. The NIV group had a lower intubation rate (23.1% vs. 16.1%, p = 0.001), ICU 28-day mortality (18.5% vs. 11.6%, p = 0.014), and in-hospital mortality (19.6% vs. 11.9%, p = 0.007) compared to the HFNC group. Survival analysis showed that the total and 48-h intubation rates were not significantly different. The ensemble AdaBoost decision tree model (internal and external validation set AUROC 0.878, 0.726) had the best predictive accuracy performance. The model Shapley algorithm showed Sequential Organ Failure Assessment (SOFA), acute physiology scores (APSIII), the minimum and maximum lactate value as risk factors for early failure and age, the maximum PaCO 2 and PH value, Glasgow Coma Scale (GCS), the minimum PaO 2 /FiO 2 ratio, and PaO 2 value as protective factors. Conclusion NIV was associated with lower intubation rate and ICU 28-day and in-hospital mortality. Further survival analysis reinforced that the effect of NIV on the intubation rate might partly be attributed to the other impact factors. The ensemble AdaBoost decision tree model may assist clinicians in making clinical decisions, and early organ function support to improve patients’ SOFA, APSIII, GCS, PaCO 2 , PaO 2 , PH, PaO 2 /FiO 2 ratio, and lactate values can reduce the early failure rate and improve patient prognosis.

Fu, Wei↗
DOE OSTI2019

α -decay energies of superheavy nuclei: Systematic trends

Background: New superheavy nuclei are often identified through their characteristic α -decay energies, which requires accurate calculations of Q α values. While many Q α predictions are available, little is known about their uncertainties, and this makes it difficult to carry out extrapolations to as-yet-unknown systems. Purpose: This work aims to analyze several models, compare their predictions to available experimental data, and study their performance for the unobserved α-decay chains of 296 120 and 298 120, which are of current experimental interest. Our quantified results will also serve as a benchmark for future, more sophisticated statistical studies. Methods: We use nuclear superfluid density functional theory (DFT) with several Skyrme energy density functionals (EDFs). To estimate systematic model uncertainties, we employ uniform model averaging. Results: We investigated the Q α values for even-even nuclei from Fm to Z = 120 . For well-deformed nuclei between Fm and Ds, we find excellent consistency between different model predictions, and a good agreement with experimental results. For transitional nuclei beyond Ds, intermodel differences grow, resulting in an appreciable systematic error. In particular, our models underestimate Q α for the heaviest nucleus 294 Og. Conclusions The robustness of DFT predictions for well-deformed superheavy nuclei supports the idea of using experimental Q α values, together with theoretical predictions, as reasonable ( Z, A ) indicators. Unfortunately, this identification method is not projected to work well in the region of deformed-to-spherical shape transition as one approaches N = 184 . The use of Q α values in the identification of new superheavy nuclei will benefit greatly from progress in developing both new spectroscopic-quality EDFs and more sophisticated statistical techniques of uncertainty quantification.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Spin Wave Resonance Frequency in the Bilayer Ferromagnetic Film

The dependence of spin wave resonance (SWR) frequency on the surface anisotropy, the interlayer and interfacial coupling, the ferromagnetic layer thickness and the external magnetic field in the bilayer ferromagnetic film have been investigated by using the linear spin wave approximation and Green’s function technique. We find that the SWR frequency of the ferromagnetic bilayer films are shifted to higher values corresponding to those of above factors, respectively. The mode of the energetically highest can be controlled by the interfacial coupling, the thickness and the symmetry of the film. The SWR frequency of mode number m = 1 is almost flat except for applied magnetic field. Analytical details and the validity of the method are shown and discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

INTERSTELLAR PICKUP ION ACCELERATION IN THE TURBULENT MAGNETIC FIELD AT THE SOLAR WIND TERMINATION SHOCK USING A FOCUSED TRANSPORT APPROACH

We study the physics of locally born interstellar pickup proton acceleration at the nearly perpendicular solar wind termination shock (SWTS) in the presence of a random magnetic field spiral angle using a focused transport model. Guided by Voyager 2 observations, the spiral angle is modeled with a q -Gaussian distribution. The spiral angle fluctuations, which are used to generate the perpendicular diffusion of pickup protons across the SWTS, play a key role in enabling efficient injection and rapid diffusive shock acceleration (DSA) when these particles follow field lines. Our simulations suggest that variation of both the shape ( q -value) and the standard deviation ( σ -value) of the q -Gaussian distribution significantly affect the injection speed, pitch-angle anisotropy, radial distribution, and the efficiency of the DSA of pickup protons at the SWTS. For example, increasing q and especially reducing σ enhances the DSA rate.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

e + e - angularity distributions at NNLL' accuracy

We present predictions for the e + e – event shape angularities at NNLL' resummed and O (α 2 s ) matched accuracy and compare them to LEP data at center-of-mass energies Q = 91.2 GeV and Q = 197 GeV. We perform the resummation within the framework of Soft-Collinear Effective Theory, and make use of recent results for the two-loop angularity soft function. We determine the remaining NNLL' and O (α 2 s ) ingredients from a fit to the EVENT2 generator, and implement a shape function with a renormalon-free gap parameter to model non-perturbative effects. Using values of the strong coupling α s (m Z ) and the universal non-perturbative shift parameter Ω 1 that are consistent with those obtained in previous fits to the thrust and C -parameter distributions, we find excellent agreement between our predictions and the LEP data for all angularities with a ϵ [–1, 0.5]. This provides a robust test of the predictions of QCD, factorization, and the universal scaling of the non-perturbative shift across different angularities. Promisingly, our results indicate that current degeneracies in the {α s (m Z ), Ω 1 } parameter space could be alleviated upon fitting these parameters to experimental data for the angularity distributions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Integrated data-driven and experimental approaches to accelerate lead optimization targeting SARS-CoV- 2 main protease

Identification of potential therapeutic candidates can be expedited by integrating computational modeling with domain aware machine learning (ML) approaches followed by experimental validation. Generative deep learning models have been recently developed that can generate thousands of new candidates, but their physiochemical properties are typically not optimized. Using our deep learning models and a scaffold as a starting point, we generated tens of thousands of compounds for SARS-CoV-2 M pro that preserve the core scaffold. Here we utilized and implemented several computational tools such as structural alert and toxicity analysis, high throughput virtual screening, ML-based 3D quantitative structure–activity relationships, multi-parameter optimization, and graph neural networks on libraries of generated candidates to predict biological activity and binding affinity a priori. From these collective computational results, eight promising candidates were identified and tested experimentally using Native Mass Spectrometry (MS) and FRET-based functional assays. Two compounds, with quinazoline-2-thiol and acetylpiperidine core moiety showed IC 50 values in the low micromolar range: 2.95±0.0017 µM and 3.41±0.0015 µM, respectively. The molecular dynamics simulations further highlight that binding of these compounds results in allosteric modulations in the chain B and the interface domains of the M pro . The key fragments from these top hits can be used as input for closed loop lead optimization in the integrated pipeline.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Dependence of Catalytic Activity of Nanocrystalline Nickel Ferrite on Its Structural, Morphological, Optical, and Magnetic Properties in Aerobic Oxidation of Benzyl Alcohol

Nanocrystalline nickel ferrite spinel, NiFe{sub 2}O{sub 4}, with average crystallite size of 23.98 and 19.76 nm were successfully synthesized under sol–gel method (SGM) and microwave method (MM) conditions without using any surfactant or otherwise structure-directing (oxalic acid as the fuel) agents. Powder x-ray diffraction, high-resolution scanning electron microscopies indicate that single-crystalline nanoparticles are well-dispersed in the nickel ferrite. The elemental investigation of nickel ferrite was attained from energy-dispersive x-ray (EDX) analysis. Their optical properties (diffuse reflectance spectroscopy and photoluminescence) were described in depth in relative with their structural characteristics and the functionalization performance. After the magnetic measurements, samples showed a ferromagnetic behavior and the magnetization (Ms) value of NiFe{sub 2}O{sub 4}-MM is higher, i.e., 59.33 emu/g than NiFe{sub 2}O{sub 4}-SGM (50.12 emu/g). The magnetic properties could be further changed by controlling the shape, size, and crystallinity of the nanocrystals. Determination of concentration NiFe{sub 2}O{sub 4} ions’ average number of atoms per nanoparticle was calculated by the new method as follows. Consequently, the designated procedure improves catalytic activity of nickel ferrite powders in aerobic oxidation of benzyl alcohol and catalytic reactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Generalization of a stability domain estimation method for nonlinear discrete systems

In this paper, we present a generalization approach of an algebraic existing method to estimate stability regions for discrete nonlinear polynomial systems of degree 3. The existing method is based on the enlargement of a guaranteed stability region by applying various steps of a proposed algorithm. Its main limitation is that the initial result has only been subsequently developed in a particular case of a single iteration. The stability domain obtained is consequently not the widest one. Our main contribution in this paper is to develop generalized functions that allow the enlargement of the guaranteed stability region after k iterations, for any value of k. A required fundamental tool is developed and consists in a general formula allowing to give the result of the Kronecker power calculation of two matrices sum. The advantages of this generalization are to reach a larger region of asymptotic stability and to improve the existing methods results. Two application examples illustrate the proposed method.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Printing polymer blends through in situ active mixing during fused filament fabrication

Fused filament fabrication (FFF) enables production of 3D objects over a range of material compositions at low-cost relative to traditional manufacturing approaches. To date, a limited but growing number of materials are able to be used with FFF, however many applications exist where specific mechanical, thermal, or chemical properties are needed that cannot currently be met with the available feedstock selection. Therefore, a need exists to tune these materials for specific chemical or mechanical properties. One common formulation strategy to address these demanding design parameters is to develop composites or polymer blend filaments. Typically, this is a time-consuming and costly optimization process. Here, we have developed hardware for reproducibly mixing two filaments of similar or dissimilar compositions at the time of printing within individual printed layers. This mixing occurs via software-controlled rotating hardware in the chamber of an extruder’s hot-end. The efficiency of mixing within the printed layers has been characterized in detail as a function of the rotational speed and geometry of the blending hardware. These parameters were exploited to program the ratio and distribution of thermoplastic-based filaments blended within printed extrudate. Example printed specimens were produced with thermoplastic polyurethane (TPU) elastomer blended with rigid polylactic acid (PLA) and Nylon blended with PLA. In addition, a conductive carbon nanotube (CNT)-PLA composite was blended as a function of mixer geometry and input feed ratios with non-conductive PLA and resistance values were measured across the resulting printed specimens.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Reoptimization of Intensity Modulated Proton Therapy Plans Based on Linear Energy Transfer

Purpose: We describe a treatment plan optimization method for intensity modulated proton therapy (IMPT) that avoids high values of linear energy transfer (LET) in critical structures located within or near the target volume while limiting degradation of the best possible physical dose distribution. Methods and Materials: To allow fast optimization based on dose and LET, a GPU-based Monte Carlo code was extended to provide dose-averaged LET in addition to dose for all pencil beams. After optimizing an initial IMPT plan based on physical dose, a prioritized optimization scheme is used to modify the LET distribution while constraining the physical dose objectives to values close to the initial plan. The LET optimization step is performed based on objective functions evaluated for the product of LET and physical dose (LET×D). To first approximation, LET×D represents a measure of the additional biological dose that is caused by high LET. Results: The method is effective for treatments where serial critical structures with maximum dose constraints are located within or near the target. We report on 5 patients with intracranial tumors (high-grade meningiomas, base-of-skull chordomas, ependymomas) in whom the target volume overlaps with the brainstem and optic structures. In all cases, high LET×D in critical structures could be avoided while minimally compromising physical dose planning objectives. Conclusion: LET-based reoptimization of IMPT plans represents a pragmatic approach to bridge the gap between purely physical dose-based and relative biological effectiveness (RBE)-based planning. The method makes IMPT treatments safer by mitigating a potentially increased risk of side effects resulting from elevated RBE of proton beams near the end of range.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2020

Kinetics of low-temperature methane activation on IrO 2 (1 1 0): Role of local surface hydroxide species

The ability of the IrO 2 (1 1 0) surface to promote CH 4 activation at low temperatures (~150 K) suggests possibilities for developing IrO 2 -based catalysts to selectively convert light alkanes to high-value chemicals. In this study, we present experimental results and microkinetic simulations, based on density functional theory (DFT) calculations, of temperature programmed reaction spectra (TPRS) obtained for CH 4 σ-complexes adsorbed on IrO 2 (1 1 0), and focus on clarifying how surface OH groups modify the branching between CH 4 desorption, activation and subsequent reactions during TPRS. Our DFT results predict that surface OH groups strongly destabilize CH 4 σ-complexes on IrO 2 (1 1 0) in addition to deactivating surface O-atoms that are needed to achieve CH 4 activation at low temperature. We demonstrate that a microkinetic model that incorporates the influence of surface OH groups on the CH 4 binding and reactivity reproduces experimental TPRS results which show that adsorbed CH 4 σ-complexes preferentially dissociate at low CH 4 coverage, but that an increasing fraction of the adsorbed CH 4 desorbs at low temperature (~120 K) with increasing initial CH 4 or H coverage. The simulations reveal that low-temperature CH4 desorption during TPRS arises primarily from CH 4 σ-complexes that are kinetically-trapped between adjacent surface OH groups, and are thus destabilized and unable to access reactive O-atoms. In addition, when the effect of adjacent OH groups is incorporated we find that the PBE-D3 functional incorporating dispersion provides CH 4 binding energies that agree more closely with that obtained from the TPRS experiments. Overall, our results demonstrate that the local effect of adjacent OH groups must be incorporated into any microkinetic models to properly capture the selectivity between extensive and partial oxidation in alkane conversion on IrO 2 (1 1 0) under reaction conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Adsorptive recovery of volatile fatty acids from wastewater fermentation broth

This work developed an adsorptive separation and recovery process for anaerobically generated volatile fatty acids (VFAs) from swine wastewater fermentation. Batch adsorption studies were conducted using several weak anion exchange resins and synthetic adsorbent resins to identify a suitable candidate. Relite RAM2 with a tertiary amine functional group showed the highest adsorption (over 98%) of hexanoic acid. Under the different pH values (1.8–7.5) and extraction temperatures (30–50 ↑C), the highest adsorption was observed at a pH of 3.2, which is below the pKa of hexanoic acid, at all the evaluated temperatures. A full factorial design was used to optimize the resin and VFA concentrations, wherein over 99% adsorption could be achieved when the ratio of VFA to resin was below 0.23 (g/g) for model solution (VFAs in water). The adsorption equilibrium could be achieved within 30 min of contact time and 0.5% w/v NaOH was identified as a suitable desorption agent. Under the optimal conditions, 65–72% of VFAs present in fermentation broth was adsorbed, which was increased to 72–76% by using fresh resins. The VFAs adsorption and recovery efficiency were maintained for 9 successive cycles without requiring extensive resin washing and regeneration for both model solution and fermentation broth. Altogether, the work presents a comprehensive study for resin adsorption to recover VFAs and provides a potential industrial-relevant process to recover VFAs from fermentation broth.

09 BIOMASS FUELS↗
DOE OSTI2018

Fission gas bubbles and recrystallization-induced degradation of the effective thermal conductivity in U-7Mo fuels

We have developed a mesoscale model to calculate the degradation of the effective thermal conductivity in irradiated U-Mo alloys caused by the fission-induced gas bubbles and recrystallization. The phase-field approach is employed to generate the grain microstructures of U-7Mo fuels with intra- and inter-granular gas bubbles. Based on the phase-field microstructures, the thermal conductivities of U-7Mo as a function of the fission density can be predicted by the developed mesoscale model. The predicted values of effective thermal conductivities are consistent with available experimental data. Results show that the effective thermal conductivity decreases rapidly with recrystallization compared to the one prior to recrystallization, which can be attributed to the sudden increase of grain boundary densities and corresponding intergranular gas bubbles at high fission densities. Smaller grain size fuel structure has a lower thermal conductivity at the same fission density due to the increased grain boundary density. The current study can provide a better understanding of the fission-induced degradation mechanism of the thermal conductivity in U-Mo fuels.

36 MATERIALS SCIENCE↗
DOE OSTI2015

New hybrid lead iodides: From one-dimensional chain to two-dimensional layered perovskite structure

Two new hybrid lead halides (H{sub 2}BDA)[PbI{sub 4}] (1) (H{sub 2}BDA=1,4-butanediammonium dication) and (HNPEIM)[PbI{sub 3}] (2) (HNPEIM=N-​phenyl-ethanimidamidine cation) have been synthesized and structurally characterized. X-ray diffraction analyses reveal that compound 1 features a two-dimensional corner-sharing perovskite layer whereas compound 2 contains one-dimensional edge-sharing double chains. The N-​phenyl-ethanimidamidine cation within compound 2 was generated in-situ under solvothermal conditions. The optical absorption spectra collected at room temperature suggest that both compounds are semiconductors having direct band gaps, with estimated values of 2.64 and 2.73 eV for 1 and 2, respectively. Results from the density functional theory (DFT) calculations are consistent with the experimental data. Density of states (DOS) analysis reveals that in both compounds 1 and 2, the energy states in the valence band maximum region are iodine 5p atomic orbitals with a small contribution from lead 6s, while in the region of conduction band minimum, the major contributions are from the inorganic (Pb 6p atomic orbitals) and organic components (C and N 2p atomic orbitals) in compound 1 and 2, respectively. - Graphical abstract: Two new hybrid lead halides built on one-dimensional edge-sharing double chains and two-dimensional corner-sharing perovskite layers are synthesized and their structural and electronic properties are analyzed. - Highlights: • Two new hybrid lead iodides are designed, synthesized, and characterized. • They are closely related to, but different from, perovskite structures. • The electronic properties of both compounds are analyzed by DFT calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

A quantitative model of application slow-down in multi-resource shared systems

Scheduling multiple jobs onto a platform enhances system utilization by sharing resources. The benefits from higher resource utilization include reduced cost to construct, operate, and maintain a system, which often include energy consumption. Maximizing these benefits comes at a price-resource contention among jobs increases job completion time. In this study, we analyze slow-downs of jobs due to contention for multiple resources in a system; referred to as dilation factor. We observe that multiple-resource contention creates non-linear dilation factors of jobs. From this observation, we establish a general quantitative model for dilation factors of jobs in multi-resource systems. A job is characterized by a vector-valued loading statistics and dilation factors of a job set are given by a quadratic function of their loading vectors. We demonstrate how to systematically characterize a job, maintain the data structure to calculate the dilation factor (loading matrix), and calculate the dilation factor of each job. We validate the accuracy of the model with multiple processes running on a native Linux server, virtualized servers, and with multiple MapReduce workloads co-scheduled in a cluster. Evaluation with measured data shows that the D-factor model has an error margin of less than 16%. We extended the D-factor model to capture the slow-down of applications when multiple identical resources exist such as multi-core environments and multi-disks environments. Finally, validation results of the extended D-factor model with HPC checkpoint applications on the parallel file systems show that D-factor accurately captures the slow down of concurrent applications in such environments.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Integrin alpha 6 as a stemness driver is a novel promising target for HPV (+) head and neck squamous cell carcinoma

Although the incidence rates of head and neck squamous cell carcinoma (HNSCC) associated with human papilloma virus (HPV) infection have recently been on the rise, the underlying mechanism of its tumorigenesis remains largely unknown. Here, we investigated whether HNSCC cells with high expression of integrin alpha 6 (ITGα6), one of the HPV receptors, have a preference during HPV infection. In addition, we examined the gain or loss of function of the ITGα6 gene in HPV + ve HNSCC cells, as well as its prognostic value in patients with HNSCC. HPV pseudovirus was found to be more infective, with HNSCC cells featuring an overexpressed ITGα6 gene compared to the control cells. Overexpression and suppression of ITGα6 respectively increases and decreases stemness phenotypes of HPV + ve HNSCC cells. Furthermore, ITGα6 can regulate stemness by partially mediating AKT pathway in HPV + ve HNSCC cells. Finally, patients with HPV + ve HNSCC had a poor prognosis in cases of elevated ITGα6 expression; however, the expression levels of ITGα6 did not influence the survival rates of HPV-negative HNSCC patients. In conclusion, ITGα6 can serve as a potential therapeutic target for HPV + ve HNSCC cancer-like stem cells (CSCs).

60 APPLIED LIFE SCIENCES↗