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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 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Modeling inter‐reader variability in clinical target volume delineation for soft tissue sarcomas using diffusion model

Abstract Background Accurate delineation of the clinical target volume (CTV) is essential in the radiotherapy treatment of soft tissue sarcomas. However, this process is subject to inter‐reader variability due to the need for clinical assessment of risk and extent of potential microscopic spread. This can lead to inconsistencies in treatment planning, potentially impacting treatment outcomes. Most existing automatic CTV delineation methods do not account for this variability and can only generate a single CTV for each case. Purpose This study aims to develop a deep learning‐based technique to generate multiple CTV contours for each case, simulating the inter‐reader variability in the clinical practice. Methods We employed a publicly available dataset consisting of fluorodeoxyglucose positron emission tomography (FDG‐PET), x‐ray computed tomography (CT), and pre‐contrast T1‐weighted magnetic resonance imaging (MRI) scans from 51 patients with soft tissue sarcoma, along with an independent validation set containing five additional patients. An experienced reader drew a contour of the gross tumor volume (GTV) for each patient based on multi‐modality images. Subsequently, two additional readers, together with the first one, were responsible for contouring three CTVs in total based on the GTV. We developed a diffusion model‐based deep learning method that is capable of generating arbitrary number of different and plausible CTVs to mimic the inter‐reader variability in CTV delineation. The proposed model incorporates a separate encoder to extract features from the GTV masks, leveraging the critical role of GTV information in accurate CTV delineation. Results The proposed diffusion model demonstrated superior performance with the highest Dice Index (0.902 compared to values below 0.881 for state‐of‐the‐art models) and the best generalized energy distance (GED) (0.209 compared to values exceeding 0.221 for state‐of‐the‐art models). It also achieved the second‐highest recall and precision metrics among the compared ambiguous image segmentation models. Results from both datasets exhibited consistent trends, reinforcing the reliability of our findings. Additionally, ablation studies exploring different model structures and input configurations highlighted the significance of incorporating prior GTV information for accurate CTV delineation. Conclusions The proposed diffusion model successfully generates multiple plausible CTV contours for soft tissue sarcomas, effectively capturing inter‐reader variability in CTV delineation.

Dong, Yafei [Yale Biomedical Imaging Institute Yal↗
DOE OSTI2015

Infrared light-assisted preparation of Ag nanoparticles-reduced graphene oxide nanocomposites for non-enzymatic H{sub 2}O{sub 2} sensing

Graphical abstract: An infrared light irradiation method has been developed for preparation of AgNPs/rGO nanocomposites for electrochemical detection of H{sub 2}O{sub 2}. - Highlights: • AgNPs/rGO nanocomposites have been prepared by photochemical method. • AgNPs/rGO nanocomposites exhibit good sensing performances for detection of H{sub 2}O{sub 2}. • The present work provides a simple and green method for preparation of rGO-based materials. - Abstract: A green method has been developed for preparation of Ag nanoparticles/reduced graphene oxide (AgNPs/rGO) nanocomposites by infrared light irradiation. The characterizations indicate the successful preparation of AgNPs/rGO nanocomposites. Most importantly, AgNPs/rGO nanocomposites exhibit excellent electrocatalytic activity for reduction of H{sub 2}O{sub 2}, leading to a high-performance non-enzymatic H{sub 2}O{sub 2} sensor with linear detection range and detection limit about 0.1 mM to 140 mM (r = 0.9896) and 3.0 μM, respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Flexible Acyclic Polyol-Chloride Anion Complexes and Their Characterization by Photoelectron Spectroscopy and Variable Temperature Binding Constant Determinations

Flexible acyclic alcohols with 1–5 hydroxyl groups were bound to chloride anion and these complexes were interrogated by negative ion photoelectron spectroscopy and companion density functional theory computations. The resulting vertical detachment energies are reproduced on average to 0.10 eV by M06-2X/aug-cc-pVTZ predictions and range from 4.45 – 5.96 eV. These values are 0.84 – 2.35 eV larger than the adiabatic detachment energy of Cl– as a result of the larger hydrogen bond networks in the bigger polyols. Adiabatic detachment energies of the alcohol–Cl– clusters are more difficult to determine both experimentally and computationally. This is due to the large geometry changes that occur upon photodetachment and the large bond dissociation energy of H–Cl which enables the resulting chlorine atom to abstract a hydrogen from any of the methylene (CH2) or methine (CH) positions. Both ionic and non-ionic hydrogen bonds (i.e., OH•••Cl– and OH•••OH•••Cl–) form in the larger polyols complexes, and are found to be energetically comparable. Subtle structural differences, consequently can lead to the formation of different types of hydrogen bonds and maximizing the ionic ones is not always preferred. Solution equilibrium binding constants between the alcohols and tetrrabuylammonium chloride (TBACl) in acetonitrile at -24.2, 22.0, and 53.6 °C were also determined. The free energies of association are nearly identical for all of the substrates (i.e., ΔG° = -2.8 ± 0.7 kcal mol–1). Compensating enthalpy and entropy values reveal, contrary to expectation and the intrinsic gas-phase preferences, that the bigger systems with more hydroxyl groups are entropically favored and enthalpically disfavored relative to the smaller species. This suggests that more solvent molecules are released upon binding TBACl to alcohols with more hydroxyl groups and is consistent with the measured negative heat capacities. These quantities increase with molecular complexity of the substrate, however, contrary to common interpretation of these values.

anion molecular recognition↗
DOE OSTI2020

Exchange biased anomalous Hall effect driven by frustration in a magnetic kagome lattice

Abstract Co $$_{3}$$ 3 Sn $$_{2}$$ 2 S $$_{2}$$ 2 is a ferromagnetic Weyl semimetal that has been the subject of intense scientific interest due to its large anomalous Hall effect. We show that the coupling of this material’s topological properties to its magnetic texture leads to a strongly exchange biased anomalous Hall effect. We argue that this is likely caused by the coexistence of ferromagnetism and geometric frustration intrinsic to the kagome network of magnetic ions, giving rise to spin-glass behavior and an exchange bias.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Discovering equations that govern experimental materials stability under environmental stress using scientific machine learning

Abstract While machine learning (ML) in experimental research has demonstrated impressive predictive capabilities, extracting fungible knowledge representations from experimental data remains an elusive task. In this manuscript, we use ML to infer the underlying differential equation (DE) from experimental data of degrading organic-inorganic methylammonium lead iodide (MAPI) perovskite thin films under environmental stressors (elevated temperature, humidity, and light). Using a sparse regression algorithm, we find that the underlying DE governing MAPI degradation across a broad temperature range of 35 to 85 °C is described minimally by a second-order polynomial. This DE corresponds to the Verhulst logistic function, which describes reaction kinetics analogous to self-propagating reactions. We examine the robustness of our conclusions to experimental variance and Gaussian noise and describe the experimental limits within which this methodology can be applied. Our study highlights the promise and challenges associated with ML-aided scientific discovery by demonstrating its application in experimental chemical and materials systems.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Low-frequency Raman active modes of twisted bilayer MoS 2

Abstract We study the low-frequency Raman active modes of twisted bilayer MoS 2 for several twist angles using a force-field approach and a parametrized bond polarizability model. We show that twist angles near high-symmetry stacking configurations exhibit stacking frustration that leads to significant buckling of the moiré superlattice. We find that atomic relaxation due to the twist is of prime importance. The periodic displacement of the Mo atoms shows the realization of a soliton network, and in turn, leads to the emergence of a number of frequency modes not seen in the high-symmetry stacking systems. Some of the modes are only seen in the XZ Raman polarization setup while others are seen in the XY setup. The symmetry of the normal modes, and how this affects the Raman tensors is examined in detail.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Discovering mechanisms for materials microstructure optimization via reinforcement learning of a generative model

Abstract The design of materials structure for optimizing functional properties and potentially, the discovery of novel behaviors is a keystone problem in materials science. In many cases microstructural models underpinning materials functionality are available and well understood. However, optimization of average properties via microstructural engineering often leads to combinatorically intractable problems. Here, we explore the use of the reinforcement learning (RL) for microstructure optimization targeting the discovery of the physical mechanisms behind enhanced functionalities. We illustrate that RL can provide insights into the mechanisms driving properties of interest in a 2D discrete Landau ferroelectrics simulator. Intriguingly, we find that non-trivial phenomena emerge if the rewards are assigned to favor physically impossible tasks, which we illustrate through rewarding RL agents to rotate polarization vectors to energetically unfavorable positions. We further find that strategies to induce polarization curl can be non-intuitive, based on analysis of learned agent policies. This study suggests that RL is a promising machine learning method for material design optimization tasks, and for better understanding the dynamics of microstructural simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Mitigating the effects of undersampling in weak lensing shear estimation with metacalibration

ABSTRACT metacalibration is a state-of-the-art technique for measuring weak gravitational lensing shear from well-sampled galaxy images. We investigate the accuracy of shear measured with metacalibration from fitting elliptical Gaussians to undersampled galaxy images. In this case, metacalibration introduces aliasing effects leading to an ensemble multiplicative shear bias about 0.01 for Euclid and even larger for the Roman Space Telescope, well exceeding the missions’ requirements. We find that this aliasing bias can be mitigated by computing shapes from weighted moments with wider Gaussians as weight functions, thereby trading bias for a slight increase in variance of the measurements. We show that this approach is robust to the point-spread function in consideration and meets the stringent requirements of Euclid for galaxies with moderate to high signal-to-noise ratios. We therefore advocate metacalibration as a viable shear measurement option for weak lensing from upcoming space missions.

Kannawadi, Arun↗
DOE OSTI2022

Building an extensible cell wall

Abstract This article recounts, from my perspective of four decades in this field, evolving paradigms of primary cell wall structure and the mechanism of surface enlargement of growing cell walls. Updates of the structures, physical interactions, and roles of cellulose, xyloglucan, and pectins are presented. This leads to an example of how a conceptual depiction of wall structure can be translated into an explicit quantitative model based on molecular dynamics methods. Comparison of the model’s mechanical behavior with experimental results provides insights into the molecular basis of complex mechanical behaviors of primary cell wall and uncovers the dominant role of cellulose–cellulose interactions in forming a strong yet extensible network.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Impacts of the Large Seasonal Cycle of Upwelling Zone Sea Surface Temperatures on the Atmosphere

Abstract The amplitude of the annual cycle of sea surface temperatures (SSTs) within the tropics is the largest in the eastern Atlantic and Pacific Oceans. Upwelling activity in these regions is maximum during late boreal summer and autumn, resulting in cool SSTs, and minimum in spring, leading to warm SSTs. The fundamental question of how this large seasonal cycle affects the atmosphere has received relatively little scientific attention. In this study, we use perturbed-SST experiments in an atmosphere model to identify the effects of the seasonal cycle of upwelling zone SSTs on the atmospheric state. Although annual-mean upwelling zone SSTs are cool, preventing their convective coupling with the free troposphere for much of the year, their boreal spring warmth can activate precipitating convection. We find that in this season, upwelling zone SSTs affect the atmosphere by 1) altering the intensity and position of the local intertropical convergence zone and 2) inducing a thermally forced Matsuno–Gill response, altering subtropical winds. On the seasonal time scale, the Atlantic upwelling zone is more effective than the Pacific in inducing this response. We also find that, consistent with prior work, the Pacific upwelling zone excites extratropical modes of internal atmospheric variability. Upwelling zone SSTs have remained poorly simulated through generations of climate models; our experiments allow us to diagnose the atmospheric biases that arise in response to upwelling zone SST biases. Our experiments show that upwelling zone SST biases are most impactful in boreal spring, particularly over the Atlantic.

Ramesh, Nandini↗
DOE OSTI2014

Variations of thermoelectric properties of Mg{sub 2.2}Si{sub 1−y}Sn{sub y−0.013}Sb{sub 0.013} materials with different Si/Sn ratios

Mg{sub 2}Si–Mg{sub 2}Sn solid solutions are a promising class of thermoelectric materials. Mg{sub 2.2}Si{sub 1−y}Sn{sub y−0.013}Sb{sub 0.013} compounds with different Si/Sn ratios were prepared by B{sub 2}O{sub 3} “flux” method followed by hot-pressing. The effect of Si/Sn ratio on the thermoelectric properties of the Mg{sub 2}Si–Mg{sub 2}Sn solid solutions at a fixed Sb doping level were measured in the temperature range 300–760 K. With the increase of Sn content (0.3≤y≤0.7), power factors are improved and lattice thermal conductivity decreased. Band convergence induced by Si/Sn ratio leads to enhanced effective mass and the materials parameter β which qualifies a kind of thermoelectric material is improved evidently. A maximum ZT of ∼1.1 at ∼760 K was achieved for the Mg{sub 2.2}Si{sub 0.3}Sn{sub 0.7–0.013}Sb{sub 0.013} sample arising from a high power factor of ∼4×10{sup -3} W m{sup −1} K{sup −2} and a low lattice thermal conductivity of ∼1.6 W m{sup −1} K{sup −1} at ∼760 K. - Graphical abstract: (a)Temperature dependence of power factor of Mg{sub 2.2}Si{sub 1−y}Sn{sub y−0.13}Sb{sub 0.013} samples. (b)Temperature dependence of lattice thermal conductivity of Mg{sub 2.2}Si{sub 1−y}Sn{sub y−0.13}Sb{sub 0.013} samples. (c)Temperature dependence of dimensionless figure of merit ZT of Mg{sub 2.2}Si{sub 1−y}Sn{sub y−0.13}Sb{sub 0.013} samples. - Highlights: • Mg{sub 2.2}Si{sub 1−y}Sn{sub y−0.013}Sb{sub 0.013} was prepared by B{sub 2}O{sub 3} ''flux'' method followed by hot-pressing. • Band convergence leads to enhanced m{sup ⁎} and improved materials parameter β. • ZT{sub max} of ∼1.1 at ∼760 K was achieved for the Mg{sub 2.2}Si{sub 0.3}Sn{sub 0.7−0.013}Sb{sub 0.013} sample.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Discovering Hidden Material Properties of MgCl 2 at Atomic Resolution with Structured Temporal Electron Illumination of Picosecond Time Resolution

Abstract A combination of atomic resolution phase contrast electron microscopy and pulsed electron beams reveals pristine properties of MgCl 2 at 1.7 Å resolution that were previously masked by air and beam damage. Both the inter‐ and intra‐layer bonding in pristine MgCl 2 are weak, which leads to uncommonly large local orientation variations that characterize this Ziegler–Natta catalyst support. By delivering electrons with 1–10 ps pulses and ≈160 ps delay times, phonons induced by the electron irradiation in the material are allowed to dissipate before the subsequent delivery of the next electron packet, thus mitigating phonon accumulations. As a result, the total electron dose can be extended by a factor of 80–100 to study genuine material properties at atomic resolution without causing object alterations, which is more effective than reducing the sample temperature. In conditions of minimal damage, beam currents approach femtoamperes with dose rates around 1 eÅ −2 s −1 . Generally, the utilization of pulsed electron beams is introduced herein to access genuine material properties while minimizing beam damage.

Kisielowski, Christian↗
DOE OSTI2017

Uncovering the Atomistic Mechanism for Calcite Step Growth

Abstract Determining a complete atomic‐level picture of how minerals grow from aqueous solution remains a challenge as macroscopic rates can be a convolution of many reactions. For the case of calcite (CaCO 3 ) in water, computer simulations have been used to map the complex thermodynamic landscape leading to growth of the two distinct steps, acute and obtuse, on the basal surface. The carbonate ion is found to preferentially adsorb at the upper edge of acute steps while Ca 2+ only adsorbs after CO 3 2− . In contrast to the conventional picture, ion pairs prefer to bind at the upper edge of the step with only one ion, at most, coordinated to the step and lower terrace. Migration of the first carbonate ion to a growth site is found to be rate‐limiting for kink nucleation, with this process having a lower activation energy on the obtuse step.

De La Pierre, Marco↗
DOE OSTI2015

Enhancement of redox- and phase-stability of thermoelectric CaMnO{sub 3−δ} by substitution

Redox Reactivity and structural phase transitions have a major impact on transport and me-chemical properties of thermoelectric CaMnO{sub 3−δ}. In this study series of Ca{sub 1−x}A{sub x}Mn{sub 1−y}B{sub y}O{sub 3−δ} (0≤x,y≤0.8) compounds, each with A-site (Dy{sup 3+}, Yb{sup 3+}) or B-site (Nb{sup 5+}, Ta{sup 5+} and Mo{sup 6+}, W{sup 6+}) substitution, were synthesized and crystallographically analyzed. It was found that the high-temperature oxygen content is widely independent from the substituent. Subsequently, with increasing temperature the differences in the Seebeck coefficient vanish above 1200 K. With increasing substitution the orthorhombic distortion of the perovskite-like phase increases. The orthorhombic distortion and the upper temperature limit of the stability of the orthorhombic crystal structure show an almost linear dependency. Accordingly, the mechanical stability of all-oxides thermoelectric converters at temperatures exceeding 1000 K will be increased employing materials with high substitution level and substituents inducing a high orthorhombic distortion. - Graphical abstract: Thermoelectric n-type CaMn{sub 0.98}W{sub 0.02}O{sub 3−δ}—Transport properties and expansion coefficient of: Oxygen loss (green region) and upper stability limit of the orthorhombic phase (yellow region) strongly affect the transport properties. Both features also cause lattice expansion, which leads to cracking of thermoelectric all-oxide converters. We report how the upper limit for application can be shifted to even higher temperatures. - Highlights: • Level of Mn{sup 3+} at RT determines reduction behavior of Ca{sub 1−x}A{sub x}Mn{sub 1−y}B{sub y}O{sub 3−δ} at HT. • Differences in Seebeck coefficient vanish at T>1200 K independent from substitution. • Substitution increases orthorhombicity of Ca{sub 1−x}A{sub x}Mn{sub 1−y}B{sub y}O{sub 3−δ}. • Linear dependence of orthorhombicity and phase stability. • Design guidelines for increase of mechanical stability of all-oxide converters.

36 MATERIALS SCIENCE↗
DOE OSTI2018

High energy storage properties of (Ni1/3Nb2/3)4+ complex-ion modified (Ba0.85Ca0.15)(Zr0.10Ti0.90)O3 ceramics

Highlights: • BCZT-xNN ceramics showed single phase perovskite structure without an obvious second phase after adding NN, and exhibited both good temperature (−55 to 160 °C) and frequency (10{sup 2}–10{sup 7} Hz) stability. • The highest energy storage density can reach 0.66 J/cm{sup 3} and the energy efficiency is 88.1% was achieved in x = 0.3. • The environmental friendly (lead-free) BCZT-xNN ceramics are good candidate for application in energy storage devices. • This paper also developes a new method to obtain high energy storage density and efficiency of ceramic capacitor, which aims to adjust the T{sub c} of ceramics far below room temperature. - Abstract: In this study, paraelectric ceramics, (Ba{sub 0.85}Ca{sub 0.15})(Zr{sub 0.10}Ti{sub 0.90}){sub 1-x}(Ni{sub 1/3}Nb{sub 2/3}){sub x}O{sub 3,} abbreviated as BCZT-xNN (with x = 0.1, 0.2, 0.3, 0.4) were prepared via a solid-state reaction method. By introducing a B-site complex-ion, (Ni{sub 1/3}Nb{sub 2/3}){sup 4+}, the Curie temperature of the ceramic could be reduced to below room temperature. The effects of this B-site (Ni{sub 1/3}Nb{sub 2/3}){sup 4+} complex-ion substitution on the phase structure, surface microstructure as well as the dielectric, ferroelectric, and energy storage properties of the ceramic were systematically investigated. After adding NN, BCZT-xNN shows a single phase perovskite structure without evidence of a second phase . In addition, we observed high stability with respect to both temperature (−55 to 160 °C) and frequency (10{sup 2}–10{sup 7} Hz). Doping with NN produces slim polarization-electric field hysteresis loops and enhanced energy storage properties, while the efficiency decreases. When x = 0.3, the highest energy storage density reached 0.66 J/cm{sup 3} for a high electric field (20 kV/mm), and the respective energy efficiency was 88.1%. These properties indicate that the environmental friendly BCZT-xNN ceramics are promising candidates for commercial energy storage devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Reinforcing cycling stability and rate capability of LiNi0.5Mn1.5O4 cathode by dual-modification of coating and doping of a fast-ion conductor

Highlights: • Li{sub 2}SiO{sub 3}-modified LiNi{sub 0.5}Mn{sub 1.5}O{sub 4} with well-defined octahedral morphology have been controllably obtained. • The combination of the modification of fast ions conductor and solid state method will be an optional method. • The cyclic performance and rate capability of LiNi{sub 0.5}Mn{sub 1.5}O{sub 4}-based materials have been significantly improved. - Abstract: A simple solid state method was utilized to synthesize excellent spinel Li{sub 2}SiO{sub 3}-modified LiNi{sub 0.5}Mn{sub 1.5}O{sub 4} cathodes. Dual-modification of coating and doping of fast-ion conductor Li{sub 2}SiO{sub 3} leads to stable crystal structure and additional three-dimensional (3-D) channels for Li{sup +}-ion diffusion, and protects the electrode surface from electrolyte attack. The Li{sub 2}SiO{sub 3}-modified material possesses coexistence of ordered P4{sub 3}32 and disordered Fd-3m phases. As a result of improved structure, morphology and conductivity, the Li{sub 2}SiO{sub 3}-modified LiNi{sub 0.5}Mn{sub 1.5}O{sub 4} shows more superior cyclic performance, rate capability and high temperature stability than the pristine: capacity retention of 95.17% at 0.1 C after 100 cycles vs. that of 79.23%; rate capability of 130–89.1 mAh g{sup −1} at 0.1–10 C vs. that of 120–57.6 mAh g{sup −1}; and high temperature capacity retention of 99.42% at 0.1 C vs. that of 79.59%. Our study provides a facile approach to stabilize crystal structure, optimize morphology and conductivity, and thus enhance electrochemical performance of LiNi{sub 0.5}Mn{sub 1.5}O{sub 4}-based materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Dead layer on silicon p-i-n diode charged-particle detectors

Abstract Semiconductor detectors in general have a dead layer at their surfaces that is either a result of natural or induced passivation, or is formed during the process of making a contact. Charged particles passing through this region produce ionization that is incompletely collected and recorded, which leads to departures from the ideal in both energy deposition and resolution. The silicon p-i-n diode used in the KATRIN neutrinomass experiment has such a dead layer. We have constructed a detailed Monte Carlo model for the passage of electrons from vacuum into a silicon detector, and compared the measured energy spectra to the predicted ones for a range of energies from 12 to 20 keV. The comparison provides experimental evidence that a substantial fraction of the ionization produced in the "dead" layer evidently escapes by discussion, with 46% being collected in the depletion zone and the balance being neutralized at the contact or by bulk recombination. The most elementary model of a thinner dead layer from which no charge is collected is strongly disfavored.

Dead layer↗
DOE OSTI2016

All-optical materials design of chiral edge modes in transition-metal dichalcogenides

Monolayer transition-metal dichalcogenides are novel materials which at low energies constitute a condensed-matter realization of massive relativistic fermions in two dimensions. Here, we show that this picture breaks for optical pumping—instead, the added complexity of a realistic materials description leads to a new mechanism to optically induce topologically protected chiral edge modes, facilitating optically switchable conduction channels that are insensitive to disorder. In contrast to graphene and previously discussed toy models, the underlying mechanism relies on the intrinsic three-band nature of transition-metal dichalcogenide monolayers near the band edges. Photo-induced band inversions scale linearly in applied pump field and exhibit transitions from one to two chiral edge modes on sweeping from red to blue detuning. As a result, we develop an ab initio strategy to understand non-equilibrium Floquet–Bloch bands and topological transitions, and illustrate for WS 2 that control of chiral edge modes can be dictated solely from symmetry principles and is not qualitatively sensitive to microscopic materials details.

36 MATERIALS SCIENCE↗