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At least 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

A study of real-world micrograph data quality and machine learning model robustness

Abstract Machine-learning (ML) techniques hold the potential of enabling efficient quantitative micrograph analysis, but the robustness of ML models with respect to real-world micrograph quality variations has not been carefully evaluated. We collected thousands of scanning electron microscopy (SEM) micrographs for molecular solid materials, in which image pixel intensities vary due to both the microstructure content and microscope instrument conditions. We then built ML models to predict the ultimate compressive strength (UCS) of consolidated molecular solids, by encoding micrographs with different image feature descriptors and training a random forest regressor, and by training an end-to-end deep-learning (DL) model. Results show that instrument-induced pixel intensity signals can affect ML model predictions in a consistently negative way. As a remedy, we explored intensity normalization techniques. It is seen that intensity normalization helps to improve micrograph data quality and ML model robustness, but microscope-induced intensity variations can be difficult to eliminate.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Doubling down on borophene electronics

The discovery of graphene, an atomic-thick carbon layer that can be exfoliated off a bulk graphite, has demonstrated various surprising properties and inspired a fervent quest for other new quasi-two-dimensional materials. Many analogues have been discovered, including borophene, silicene, germanene, stanene, phosphorene, arsenene, antimonene and bismuthine — one-atom-thick sheets of boron, silicon, germanium, tin, phosphorus, arsenic, antimony and bismuth, respectively. Borophene is a prototype for a synthetic two-dimensional (2D) material that does not have bulk layered counterparts. Furthermore, the growth of borophene often requires interfacial coupling with the metal substrate to stabilize its 2D form. Despite realizing rich polymorphs, the synthesized borophene is currently limited to only single atomic layers. Now, writing in Nature Materials, Xiaolong Liu and colleagues report the synthesis of double-layer (DL) borophene, which offers another degree of freedom to tune borophene structures and physical properties for electronic applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Pilot Study of 64 Cu(I) for PET Imaging of Melanoma

Currently, 64 Cu(II) labeled tracers including 64 CuCl 2 have been widely applied in the research of molecular imaging and therapy. Human copper transporter 1 (hCTR1) is the major high affinity copper influx transporter in mammalian cells, and specially responsible for the transportation of Cu(I) not Cu(II). Thus, we investigated the feasible application of 64 Cu(I) for PET imaging. 64 Cu(II) was reduced to 64 Cu(I) with the existence of sodium L-ascorbate, DL-Dithiothreitol or cysteine. Cell uptake and efflux assay was investigated using B16F10 and A375 cell lines, respectively. Small animal PET and biodistribution studies were performed in both B16F10 and A375 tumor-bearing mice. Compared with 64 Cu(II), 64 Cu(I) exhibited higher cellular uptake by melanoma, which testified CTR1 specially influx of Cu(I). But, due to oxidation reaction in vivo, no significant difference between 64 Cu(I) and 64Cu(II) was observed through PET images and biodistribution. In addition, radiation absorbed doses for major tissues of human were calculated based on the mouse biodistribution. Radiodosimetry calculations for 64/67 Cu(I) and 64/67Cu(II) were similar, which suggested that although melanoma were with high radiation absorbed doses, high radioactivity accumulation by liver and kidney should be noticed for the further application. Thus, 64 Cu(I) should be further studied to evaluate it as a PET imaging radiotracer.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2015

Poly(lactide)-block-poly([epsilon]-caprolactone-co-[epsilon]-decalactone)-block-poly(lactide) copolymer elastomers

Batch ring opening transesterification copolymerization of ε-caprolactone and ε-decalactone was used to generate statistical copolymers over a wide range of compositions and molar masses. Reactivity ratios determined for this monomer pair, r CL = 5.9 and r DL = 0.03, reveal ε-caprolactone is added preferentially regardless of the propagating chain end. Relative to poly(ε-caprolactone) the crystallinity and melting point of these statistical copolymers were depressed by the addition of ε-decalactone; copolymers containing greater than 31 mol% (46 wt%) ε-decalactone were amorphous. Poly(lactide)-block-poly(ε-caprolactone-co-ε-decalactone)-block-poly(lactide) triblock polymers were also prepared and used to explore the influence of midblock composition on the temperature dependent Flory-Huggins interaction parameter (χ). In addition, uniaxial extension tests were used to determine the effects of midblock composition, poly(lactide) content, and molar mass on the mechanical properties of these new elastomeric triblocks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Quantum machine learning for chemistry and physics

Machine learning (ML) has emerged as a formidable force for identifying hidden but pertinent patterns within a given data set with the objective of subsequent generation of automated predictive behavior. In recent years, it is safe to conclude that ML and its close cousin, deep learning (DL), have ushered in unprecedented developments in all areas of physical sciences, especially chemistry. Not only classical variants of ML, even those trainable on near-term quantum hardwares have been developed with promising outcomes. Such algorithms have revolutionized materials design and performance of photovoltaics, electronic structure calculations of ground and excited states of correlated matter, computation of force-fields and potential energy surfaces informing chemical reaction dynamics, reactivity inspired rational strategies of drug designing and even classification of phases of matter with accurate identification of emergent criticality. In this review we shall explicate a subset of such topics and delineate the contributions made by both classical and quantum computing enhanced machine learning algorithms over the past few years. We shall not only present a brief overview of the well-known techniques but also highlight their learning strategies using statistical physical insight. The objective of the review is not only to foster exposition of the aforesaid techniques but also to empower and promote cross-pollination among future research in all areas of chemistry which can benefit from ML and in turn can potentially accelerate the growth of such algorithms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Dust-acoustic Gardner solitons and double layers in dusty plasmas with nonthermally distributed ions of two distinct temperatures

A rigorous theoretical investigation has been performed on dust-acoustic (DA) solitary structures in an unmagnetized dusty plasma, consisting of negatively charged mobile dust grains, Boltzmann distributed electrons, and nonthermally distributed ions of two distinct temperatures. The Korteweg-de Vries (K-dV), modified K-dV (mK-dV) and Gardner equations, and their solitary waves (SWs) and double layer (DL) (in case of Gardner equation) solutions are derived by using the reductive perturbation technique. The basic features of the DA Gardner solitons (GSs) and DLs are studied analytically as well as numerically. It has been observed that the GSs significantly differ from K-dV and mK-dV solitons, and only positive potential DLs exist in the system. It is also studied that two-temperature nonthermal ions significantly modify the nature and basic properties of the DA SWs. The present investigation can be very effective for understanding and studying the nonlinear characteristics of the DA waves in laboratory and space dusty plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Linear-scaling symmetry-adapted perturbation theory with scaled dispersion

We present a linear-scaling symmetry-adapted perturbation theory (SAPT) method that is based on an atomic orbital (AO) formulation of zeroth-order SAPT (SAPT0). The non-dispersive terms are realized with linear-scaling cost using both the continuous fast multipole method (CFMM) and the linear exchange (LinK) approach for integral contractions as well as our efficient Laplace-based coupled-perturbed self-consistent field method (DL-CPSCF) for evaluating response densities. The reformulation of the dispersion term is based on our linear-scaling AO Møller-Plesset second-order perturbation theory (AO-MP2) method, that uses our recently introduced QQR-type screening [S. A. Maurer, D. S. Lambrecht, J. Kussmann, and C. Ochsenfeld, J. Chem. Phys. 138, 014101 (2013)] for preselecting numerically significant energy contributions. Similar to scaled opposite-spin MP2, we neglect the exchange-dispersion term in SAPT and introduce a scaling factor for the dispersion term, which compensates for the error and at the same time accounts for basis set incompleteness effects and intramonomer correlation. We show in extensive benchmark calculations that the new scaled-dispersion (sd-)SAPT0 approach provides reliable results for small and large interacting systems where the results with a small 6-31G** basis are roughly comparable to supermolecular MP2 calculations in a triple-zeta basis. The performance of our method is demonstrated with timings on cellulose fragments, DNA systems, and cutouts of a protein-ligand complex with up to 1100 atoms on a single computer core.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Impedimetric investigation of gold nanoparticles - guanine modified electrode

In this paper we report the preparation of a modified electrode with gold nanoparticles and guanine. The colloidal suspension of gold nanoparticles was obtained by Turkevich method and was next analyzed by UV-Vis spectroscopy and Transmission Electron Microscopy (TEM). The gold electrode was modified by self-assembling the gold nanoparticles with guanine, the organic molecule playing also the role of linker. The electrochemical characteristics of the bare and modified electrode were investigated by Electrochemical Impedance Spectroscopy (EIS). A theoretical model was developed based on an electrical equivalent circuit which contain solution resistance (R{sub s}), charge transfer resistance (R{sub ct}), Warburg impedance (Z{sub W}) and double layer capacitance (C{sub dl})

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Molecular dynamics study of the mechanical loss in amorphous pure and doped silica

Gravitational wave detectors and other precision measurement devices are limited by the thermal noise in the oxide coatings on the mirrors of such devices. We have investigated the mechanical loss in amorphous oxides by calculating the internal friction using classical, atomistic molecular dynamics simulations. We have implemented the trajectory bisection method and the non-local ridge method in the DL-POLY molecular dynamics simulation software to carry out those calculations. These methods have been used to locate the local potential energy minima that a system visits during a molecular dynamics trajectory and the transition state between any two consecutive minima. Using the numerically calculated barrier height distributions, barrier asymmetry distributions, relaxation times, and deformation potentials, we have calculated the internal friction of pure amorphous silica and silica mixed with other oxides. The results for silica compare well with experiment. Finally, we use the numerical calculations to comment on the validity of previously used theoretical assumptions.

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

Preparation and characterization of double layer thin films ZnO/ZnO:Ag for methylene blue photodegradation

Double layer (DL) thin films of zinc oxide and silver-doped zinc oxide (ZnO/ZnO:Ag) were deposited on glass substrate by sol-gel spray coating technique. The prepared thin films were subjected for optical and photocatalytic studies. UV-visible transmission spectra shows that the subtitution of Ag in ZnO leads to band gap reduction. The influence of Ag doping on the photocatalytic activity of ZnO for the degradation of methylene blue dye was studied under solar radiation. The light absorption over an extended visible region by Ag ion doping in ZnO film contributed equally to improve the photocatalytic activity up to 98.29%.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A novel means to generate high pressure

Diamond anvil cells are the most popular means of generating pressures above 2 GPa. However, in many experiments, such as nuclear magnetic resonance and x-ray absorption, the metallic pressurizing gasket (which confines much of the sample) represents an occluding barrier that requires a low Z gasket material (e.g., Be), a split gasket, or other means to enable better coupling of the sample to electromagnetic radiation. In this paper, we demonstrate a novel method for generating high pressures that confines the sample just above the plane of the gasket by using a diamond with a laser hole drilled into the center of the tip. The sample is then confined by the hole, which is sealed by a flat gasket that fits over the hole. When load is applied to the diamonds, metal flows from the deformed gasket into the hole thereby pressurizing the sample similarly to how a piston pressurizes gas inside a cylinder. The pressurized sample is above the metallic gasket plane just inside the tip of the diamond, and thus easily accessible via x rays or visible light that skims just above the plane of the gasket providing an enhanced aperture of radiation collection. Furthermore, we have demonstrated the utility of this method by obtaining Raman spectra of SnC 2 O 4 and x-ray diffraction spectra of seleno-DL-cystine, all at high pressures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

THE CLUSTER POPULATION OF THE IRREGULAR GALAXY NGC 4449 AS SEEN BY THE HUBBLE ADVANCED CAMERA FOR SURVEYS

We present a study of the star cluster population in the starburst irregular galaxy NGC 4449 based on B, V, I, and H{alpha} images taken with the Advanced Camera for Surveys on the Hubble Space Telescope. We derive cluster properties such as size, ellipticity, and total magnitude. Cluster ages and masses are derived fitting the observed spectral energy distributions with different population synthesis models. Our analysis is strongly affected by the age-metallicity degeneracy; however, if we assume a metallicity of {approx}1/4 solar, as derived from spectroscopy of H II regions, we find that the clusters have ages distributed quite continuously over a Hubble time, and they have masses from {approx}10{sup 3} M{sub sun} up to {approx}2 x 10{sup 6} M{sub sun}, assuming a Salpeter initial mass function down to 0.1 M{sub sun}. Young clusters are preferentially located in regions of young star formation (SF), while old clusters are distributed over the whole NGC 4449 field of view, like the old stars (although we note that some old clusters follow linear structures, possibly a reflection of past satellite accretion). The high SF activity in NGC 4449 is confirmed by its specific frequency of young massive clusters, higher than the average value found in nearby spirals and in the Large Magellanic Cloud (but lower than in other starburst dwarfs such as NGC 1705 and NGC 1569), and by the flat slope of the cluster luminosity function (dN(L{sub V} ){proportional_to}L{sup -1.5}{sub V} dL for clusters younger than 1 Gyr). We use the upper envelope of the cluster log(mass) versus log(age) distribution to quantify cluster disruption, and do not find evidence for the high (90%) long-term infant mortality found by some studies. For the red clusters, we find correlations between size, ellipticity, luminosity, and mass: brighter and more massive clusters tend to be more compact, and brighter clusters also tend to be more elliptical.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

A macroscopic description of a generalized self-organized criticality system: Astrophysical applications

We suggest a generalized definition of self-organized criticality (SOC) systems: SOC is a critical state of a nonlinear energy dissipation system that is slowly and continuously driven toward a critical value of a system-wide instability threshold, producing scale-free, fractal-diffusive, and intermittent avalanches with power law-like size distributions. We develop here a macroscopic description of SOC systems that provides an equivalent description of the complex microscopic fine structure, in terms of fractal-diffusive transport (FD-SOC). Quantitative values for the size distributions of SOC parameters (length scales L, time scales T, waiting times Δt, fluxes F, and fluences or energies E) are derived from first principles, using the scale-free probability conjecture, N(L)dL∝L {sup –d}, for Euclidean space dimension d. We apply this model to astrophysical SOC systems, such as lunar craters, the asteroid belt, Saturn ring particles, magnetospheric substorms, radiation belt electrons, solar flares, stellar flares, pulsar glitches, soft gamma-ray repeaters, black-hole objects, blazars, and cosmic rays. The FD-SOC model predicts correctly the size distributions of 8 out of these 12 astrophysical phenomena, and indicates non-standard scaling laws and measurement biases for the others.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

TMAP modeling of D release from baked multi-layer Be–D co-deposits

Single-layer Beryllium–Deuterium (Be–D) co-deposits were analyzed using Thermal Desorption mass Spectrometry (TDS) as outlined in the companion paper. This work details the TMAP modeling and the analysis of selected samples that received double-layer (DL) coatings to study co-deposit thickness and prior bake effects. Here, TDS data were simulated with detrap energies 0.8, 0.9, and 1.0 eV. In DLs formed at 393 K, modeling revealed that under-layers baked at 623 K for either 2 or 20 h had little pumping effect on over-layers, suggesting empty trap removal during bake. Extrapolated to ITER, data and analysis suggest less impact on the ongoing ITER bake efficiency than previously predicted.

36 MATERIALS SCIENCE↗
DOE OSTI2017

The effect of the isotope on the H-mode density limit

In order to understand the mechanisms for the H-mode density limit in machines with fully metallic walls, systematic investigations of H-mode density limit plasmas in experiments with deuterium and hydrogen external gas fuelling have been performed on JET-ILW. The observed H-mode density limit on JET in D- as well as in H-plasmas demonstrates similar operation phases: the stable H-mode phase, degrading H-mode, breakdown of the H-mode with energy confinement deterioration accompanied by a dithering cycling phase, followed by the L-mode phase. The density limit is not related to an inward collapse of the hot core plasma due to an overcooling of the plasma periphery by radiation. Indeed, independently of the isotopic effect, the total radiated power stay almost constant during the H-mode phase until the H-L back transition. It was observed in D- and H-plasmas that neither detachment, nor the X-point MARFE itself do trigger the H-L transition and that they thus do not present a limit on the plasma density. It is the plasma confinement, most likely determined by edge parameters, which is ultimately responsible for the H-mode DL. By comparing similar discharges but fuelled with either deuterium or hydrogen, we have found that the H-mode density limit exhibits a dependence on the isotope mass: the density limit is up to 35% lower in hydrogen compared to similar deuterium plasma conditions (the obtained density limit is in agreement with the Greenwald limit for D-plasma). In addition, the density limit is nearly independent of the applied power both in deuterium or hydrogen fuelling conditions. The measured Greenwald fractions are consistent with the predictions from a theoretical model based on an MHD instability theory in the near-SOL. The JET operational domains are significantly broadened when increasing the plasma effective mass (e.g. tritium or deuterium–tritium operation), i.e. the L to H power threshold is reduced whereas the density limit for the L-mode back transition is increased.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Investigating permafrost carbon dynamics in Alaska with artificial intelligence

Abstract Positive feedbacks between permafrost degradation and the release of soil carbon into the atmosphere impact land–atmosphere interactions, disrupt the global carbon cycle, and accelerate climate change. The widespread distribution of thawing permafrost is causing a cascade of geophysical and biochemical disturbances with global impacts. Currently, few earth system models account for permafrost carbon feedback (PCF) mechanisms. This research study integrates artificial intelligence (AI) tools and information derived from field-scale surveys across the tundra and boreal landscapes in Alaska. We identify and interpret the permafrost carbon cycling links and feedback sensitivities with GeoCryoAI, a hybridized multimodal deep learning (DL) architecture of stacked convolutionally layered, memory-encoded recurrent neural networks (NN). This framework integratesin-situmeasurements and flux tower observations for teacher forcing and model training. Preliminary experiments to quantify, validate, and forecast permafrost degradation and carbon efflux across Alaska demonstrate the fidelity of this data-driven architecture. More specifically, GeoCryoAI logs the ecological memory and effectively learns covariate dynamics while demonstrating an aptitude to simulate and forecast PCF dynamics—active layer thickness (ALT), carbon dioxide flux (CO 2 ), and methane flux (CH 4 )—with high precision and minimal loss (i.e. ALT RMSE : 1.327 cm [1969–2022]; CO 2 RMSE : 0.697µmolCO 2 m −2 s −1 [2003–2021]; CH 4 RMSE : 0.715 nmolCH 4 m −2 s −1 [2011–2022]). ALT variability is a sensitive harbinger of change, a unique signal characterizing the PCF, and our model is the first characterization of these dynamics across space and time.

Environmental Sciences & Ecology↗
DOE OSTI2017

Measurement of the τ Lepton Polarization and R ( D * ) in the Decay B ¯ → D * τ - ν ¯ τ

Here, we discuss the first measurement of the τ lepton polarization P τ ( D * ) in the decay B ¯ → D * τ - ν ¯ τ as well as a new measurement of the ratio of the branching fractions R ( D * ) = B ( B ¯ → D * τ - ν ¯ τ ) / B ( B ¯ → D * ℓ - ν ¯ ℓ ) , where ℓ - denotes an electron or a muon, and the τ is reconstructed in the modes τ - → π - ν τ and τ - → ρ - ν τ . We use the full data sample of 772 × 1 0 6 B B ¯ pairs recorded with the Belle detector at the KEKB electron-positron collider. Our findings, P τ ( D * ) = - 0.38 ± 0.51 ( stat ) - 0.16 + 0.21 ( syst ) and R ( D * ) = 0.270 ± 0.035 ( stat ) - 0.025 + 0.028 ( syst ) , are consistent with the theoretical predictions of the standard model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗