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At least 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Long‐Term Impacts of Global Solid Biofuel Emissions on Ambient Air Quality and Human Health for 2000–2019

Globally, solid biofuels (SB) have been widely used for household cooking and energy production for decades due to electricity shortages and socio-economic barriers to adopting renewable energy alternatives. This has detrimental effects on air quality, human health, and climate through trace gas and aerosol emissions. Despite numerous studies, the long-term consequences of SB emissions remain poorly understood. Here, we use the Community Earth System Model and the Community Emissions Data System emission inventory to investigate the SB emission impacts on air quality and human health for 2000–2019. Global SB emission increased the ambient PM 2.5 (particulate matter with aerodynamic diameters ≤2.5 μm) and ozone (O 3 ) concentrations up to 23.61 μg/m 3 and 13.69 ppbv, with significant effects found in India, China, and the Rest of Asia (ROA). Our study estimates total annual premature deaths (APDs) associated with global SB-attributable PM 2.5 and O 3 exposure as 1.11 million [95% confidence interval (95% CI): 1.00–1.22 million] in 2000 up to 1.43 million (95% CI: 1.30–1.56 million) in 2019. China's SB emissions and associated APDs have reduced substantially, whereas India and ROA had a major leap in both estimates in 2019 compared to 2000. China's progress in cutting residential SB emissions accounts for its improvements. Our study urges the reduction of SB usage and emissions to potentially improve overall air quality and human health conditions, especially in highly populated, low- and middle-income countries, where the poor air quality and associated health burden attributable to SB emissions are estimated to be higher.

O 3↗
DOE OSTI2020

Materials Data on PmSbAu2 by Materials Project

PmAu2Sb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Au and six equivalent Sb3- atoms. All Pm–Au bond lengths are 3.12 Å. All Pm–Sb bond lengths are 3.60 Å. Au is bonded in a body-centered cubic geometry to four equivalent Pm3+ and four equivalent Sb3- atoms. All Au–Sb bond lengths are 3.12 Å. Sb3- is bonded in a distorted body-centered cubic geometry to six equivalent Pm3+ and eight equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PmRuO3 by Materials Project

PmRuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pm3+ is bonded to twelve equivalent O2- atoms to form PmO12 cuboctahedra that share corners with twelve equivalent PmO12 cuboctahedra, faces with six equivalent PmO12 cuboctahedra, and faces with eight equivalent RuO6 octahedra. All Pm–O bond lengths are 2.80 Å. Ru3+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight equivalent PmO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–O bond lengths are 1.98 Å. O2- is bonded in a distorted linear geometry to four equivalent Pm3+ and two equivalent Ru3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pm2O3 by Materials Project

Pm2O3 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Pm3+ sites. In the first Pm3+ site, Pm3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing PmO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Pm–O bond distances ranging from 2.35–2.44 Å. In the second Pm3+ site, Pm3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing PmO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Pm–O bond lengths are 2.39 Å. O2- is bonded to four Pm3+ atoms to form a mixture of distorted edge and corner-sharing OPm4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PmWO3 by Materials Project

PmWO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pm3+ is bonded to twelve equivalent O2- atoms to form PmO12 cuboctahedra that share corners with twelve equivalent PmO12 cuboctahedra, faces with six equivalent PmO12 cuboctahedra, and faces with eight equivalent WO6 octahedra. All Pm–O bond lengths are 2.92 Å. W3+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent PmO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 2.06 Å. O2- is bonded to four equivalent Pm3+ and two equivalent W3+ atoms to form a mixture of distorted edge, face, and corner-sharing OPm4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pm2MgSe4 by Materials Project

MgPm2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four Se2- atoms to form MgSe4 trigonal pyramids that share corners with three equivalent PmSe6 pentagonal pyramids and a faceface with one PmSe6 pentagonal pyramid. There are a spread of Mg–Se bond distances ranging from 2.46–2.61 Å. There are two inequivalent Pm3+ sites. In the first Pm3+ site, Pm3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pm–Se bond distances ranging from 2.87–3.23 Å. In the second Pm3+ site, Pm3+ is bonded to six Se2- atoms to form distorted PmSe6 pentagonal pyramids that share corners with three equivalent MgSe4 trigonal pyramids, edges with two equivalent PmSe6 pentagonal pyramids, and a faceface with one MgSe4 trigonal pyramid. There are a spread of Pm–Se bond distances ranging from 2.76–3.05 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Pm3+ atoms. In the second Se2- site, Se2- is bonded in a T-shaped geometry to one Mg2+ and two Pm3+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Pm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PmInO3 by Materials Project

PmInO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pm3+ is bonded to twelve equivalent O2- atoms to form PmO12 cuboctahedra that share corners with twelve equivalent PmO12 cuboctahedra, faces with six equivalent PmO12 cuboctahedra, and faces with eight equivalent InO6 octahedra. All Pm–O bond lengths are 2.93 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight equivalent PmO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.07 Å. O2- is bonded in a distorted linear geometry to four equivalent Pm3+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PmEuO3 by Materials Project

EuPmO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one europium molecule and one PmO3 framework. In the PmO3 framework, Pm3+ is bonded to six equivalent O2- atoms to form corner-sharing PmO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pm–O bond lengths are 2.22 Å. O2- is bonded in a linear geometry to two equivalent Pm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PmErO3 by Materials Project

ErPmO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with six equivalent ErO6 octahedra and faces with eight equivalent PmO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Er–O bond lengths are 2.13 Å. Pm3+ is bonded to twelve equivalent O2- atoms to form PmO12 cuboctahedra that share corners with twelve equivalent PmO12 cuboctahedra, faces with six equivalent PmO12 cuboctahedra, and faces with eight equivalent ErO6 octahedra. All Pm–O bond lengths are 3.02 Å. O2- is bonded in a linear geometry to two equivalent Er3+ and four equivalent Pm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pm2MgS4 by Materials Project

MgPm2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five S2- atoms to form MgS5 square pyramids that share corners with four PmS6 octahedra, edges with four PmS6 octahedra, and edges with four equivalent MgS5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Mg–S bond distances ranging from 2.51–2.65 Å. There are two inequivalent Pm3+ sites. In the first Pm3+ site, Pm3+ is bonded to six S2- atoms to form PmS6 octahedra that share corners with three equivalent PmS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with six PmS6 octahedra, and an edgeedge with one MgS5 square pyramid. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Pm–S bond distances ranging from 2.76–2.91 Å. In the second Pm3+ site, Pm3+ is bonded to six S2- atoms to form PmS6 octahedra that share corners with three equivalent PmS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with four PmS6 octahedra, and edges with three equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Pm–S bond distances ranging from 2.70–2.95 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mg2+ and two equivalent Pm3+ atoms to form a mixture of edge and corner-sharing SPm2Mg3 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Pm3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Pm3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Mg2+ and three Pm3+ atoms to form SPm3Mg2 square pyramids that share corners with two equivalent SPm2Mg3 square pyramids and edges with five SPm3Mg2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pm2Se3 by Materials Project

Pm2Se3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pm3+ sites. In the first Pm3+ site, Pm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pm–Se bond distances ranging from 3.04–3.52 Å. In the second Pm3+ site, Pm3+ is bonded to seven Se2- atoms to form a mixture of distorted corner and edge-sharing PmSe7 pentagonal bipyramids. There are a spread of Pm–Se bond distances ranging from 2.96–3.03 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Pm3+ atoms to form a mixture of distorted corner and edge-sharing SePm5 square pyramids. In the second Se2- site, Se2- is bonded to five Pm3+ atoms to form a mixture of distorted corner and edge-sharing SePm5 trigonal bipyramids. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to five Pm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pm2SiPt by Materials Project

Pm2PtSi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm3+ is bonded in a body-centered cubic geometry to four equivalent Pt2- and four equivalent Si4- atoms. All Pm–Pt bond lengths are 3.14 Å. All Pm–Si bond lengths are 3.14 Å. Pt2- is bonded in a body-centered cubic geometry to eight equivalent Pm3+ atoms. Si4- is bonded in a body-centered cubic geometry to eight equivalent Pm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Hydrothermal Corrosion of Latest Generation of FeCrAl Alloys for Nuclear Fuel Cladding

After the Fukushima nuclear disaster, the nuclear materials community has been vastly investing in accident tolerant fuel (ATF) concepts to modify/replace Zircaloy cladding material. Iron–chromium–aluminum (FeCrAl) alloys are one of the leading contenders in this race. In this study, we investigated FA-SMT (or APMT-2), PM-C26M, and Fe17Cr5.5Al over a time period of 6 months in simulated BWR environments and compared their performance with standard Zirc-2 and SS316 materials. Our results implied that water chemistry along with alloy chemistry has a profound effect on the corrosion rate of FeCrAl alloys. Apart from SS316 and Zirc-2 tube specimens, all FeCrAl alloys showed a mass loss in hydrogen water chemistry (HWC). FA-SMT displayed minimal mass loss compared to PM-C26M and Fe17Cr5.5Al because of its higher Cr content. The mass gain of FeCrAl alloys in normal water chemistry (NWC) is significantly less when compared to Zirc-2.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Stabilization of the Polar Structure and Giant Second-Order Nonlinear Response of Single Crystal γ-NaAs 0.95 Sb 0.05 Se 2

The dearth of suitable materials significantly restricts the practical development of infrared (IR) laser systems with highly efficient and broadband tuning. Recently, γ-NaAsSe 2 is reported, and it exhibits a large nonlinear second-harmonic generation (SHG) coefficient of 590 pm V —1 at 2 µm. However, the crystal growth of γ-NaAsSe 2 is challenging because it undergoes a phase transition to centrosymmetric δ-NaAsSe 2 . Herein, the stabilization of non-centrosymmetric γ-NaAsSe 2 by doping the As site with Sb, which results in γ-NaAs 0.95 Sb 0.05 Se 2 is reported. The congruent melting behavior is confirmed by differential thermal analysis with a melting temperature of 450 °C and crystallization temperature of 415 °C. Single crystals with dimensions of 3 mm × 2 mm are successfully obtained via zone refining and the Bridgman method. The purification of the material plays a significant role in crystal growth and results in a bandgap of 1.78 eV and thermal conductivity of 0.79 Wm —1 K —1 . The single-crystal SHG coefficient of γ-NaAs 0.95 Sb 0.05 Se 2 exhibits an enormous value of |d 11 | = 648 ± 74 pm V —1 , which is comparable to that of γ-NaAsSe 2 and ≈20× larger than that of AgGaSe 2 . Importantly, the bandgap of γ-NaAs 0.95 Sb 0.05 Se 2 (1.78 eV) is similar to that of AgGaSe 2 , thus rendering it highly attractive as a high-performing nonlinear optical material.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Colossal Cryogenic Electro‐Optic Response Through Metastability in Strained BaTiO 3 Thin Films

The search for thin film electro-optic materials that can retain superior performance under cryogenic conditions has become critical for quantum computing. Barium titanate thin films show large linear electro-optic coefficients in the tetragonal phase at room temperature, which is severely degraded down to ≈200 pm V −1 in the rhombohedral phase at cryogenic temperatures. There is immense interest in manipulating these phase transformations and retaining superior electro-optic properties down to liquid helium temperature. Utilizing the thermodynamic theory of optical properties, a large low-temperature electro-optic response is designed by engineering the energetic competition between different ferroelectric phases, leading to a low-symmetry monoclinic phase with a massive electro-optic response. The existence of this phase is demonstrated in a strain-tuned BaTiO 3 thin film that exhibits a linear electro-optic coefficient of 2516 ± 100 pm V −1 at 5 K, which is an order of magnitude higher than the best reported performance thus far. Importantly, the electro-optic coefficient increases by 100 × during cooling, unlike the conventional films, where it degrades. Further, at the lowest temperature, significant higher order electro-optic responses also emerge. These results represent a new framework for designing materials with property enhancements by stabilizing highly tunable metastable phases with strain.

barium titanate↗
DOE OSTI2025

Effect of Stoichiometry on the Structure and Polarization of BaTiO 3

Barium titanate (BaTiO 3 ) is a material of interest for photonic device applications due to its strong optical non-linearity. However, BaTiO 3 -based devices have not found widespread adoption, in part due to the challenges associated with synthesizing high quality thin-films. Here, high-resolution scanning transmission electron microscope (STEM) imaging is used to investigate the atomic structure of both on- and off-stoichiometric BaTiO 3 synthesized by molecular beam epitaxy (MBE). Here, this investigation reveals an asymmetry in the way the BaTiO 3 atomic lattice accommodates off-stoichiometry growth and unveils features beyond what is expected from diffraction or surface characterization techniques. Excess titanium incorporates into the BaTiO 3 lattice to form pervasive defects despite titanium-rich films having a low surface roughness and high-quality appearance in diffraction. Excess barium forms a rough, water-soluble surface layer but does not significantly impact the quality of the BaTiO 3 lattice. STEM is used to map titanium atom displacement in real-space. The average displacement distance is 30–60 pm in the strained thin-films, higher than the <20 pm displacement in bulk BaTiO 3 . Additionally, the titanium atom displacement direction deviates from the c-axis of the unit cell, which may have implications for the material's electro-optic tensor and thus for electro-optic device design.

Cavanagh, Ashley E. [Harvard Univ., Cambridge, MA ↗
DOE OSTI2020

Selective Enrichment Coupled with Proteomics to Identify S-Acylated Plasma Membrane Proteins in Arabidopsis

Protein S-acylation, predominately in the form of palmitoylation, is a reversible lipid post-translational modification (PTM) on cysteines that plays important roles in protein localization, trafficking, activity, and complex assembly. The functions and regulatory mechanisms of Sacylation have been extensively studied in mammals, owing to remarkable development of the high-resolution proteomics and the discovery of the S-acylation-related enzymes. However, the advance of S-acylation studies in plants lags farther behind than that in mammals, mainly due to the lack of knowledge about proteins responsible for this process, such as protein acyltransferases (PATs) and their substrates. In this article, a systematic protocol to study global S-acylation in Arabidopsis seedlings is described. The procedures are presented in detail, including preparation of Arabidopsis seedlings, enrichment of plasma membrane (PM) proteins, followed by enrichment of S-acylated proteins/peptides based on the acyl-biotin exchange (ABE) method, and large-scale identification of S-acylated proteins/peptides via mass spectrometry. This approach enables researchers to study S-acylation of PM proteins in plants in a systematic and straightforward way. Basic protocol 1: Preparation of Arabidopsis seedling materials Basic protocol 2: Isolation and enrichment of plasma membrane proteins Support protocol 1: Determination of protein concentration using BCA assay Basic Protocol 3: Enrichment of S-acylated proteins by ABE method Support protocol 2: Protein precipitation by methanol/chloroform method Basic Protocol 4: Trypsin digestion and proteomic analysis Alternate protocol 1: Pre-resin digestion and peptide level enrichment.

S-acylation, palmitoylation, plasma membrane prote↗
DOE OSTI2025

Measurement of inclusive and differential cross sections of single top quark production in association with a W boson in proton-proton collisions at $\sqrt{s}$ = 13.6 TeV

The first measurement of the inclusive and normalised differential cross sections of single top quark production in association with a W boson in proton-proton collisions at a centre-of-mass energy of 13.6 TeV is presented. The data were recorded with the CMS detector at the LHC in 2022, and correspond to an integrated luminosity of 34.7 fb −1 . The analysed events contain one muon and one electron in the final state. For the inclusive measurement, multivariate discriminants exploiting the kinematic properties of the events are used to separate the signal from the dominant top quark-antiquark production background. A cross section of $82.3\pm 2.1{\left(\textrm{stat}\right)}_{-9.7}^{+9.9}\left(\textrm{syst}\right)\pm 3.3\left(\textrm{lumi}\right)$ pb is obtained, consistent with the predictions of the standard model. A fiducial region is defined according to the detector acceptance to perform the differential measurements. The resulting differential distributions are unfolded to particle level and show good agreement with the predictions at next-to-leading order in perturbative quantum chromodynamics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗