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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Surface science insight note: Optimizing XPS instrument performance for quantification of spectra

X-ray photoelectron spectroscopy (XPS) provides quantitative information from photoemission peaks and shapes observed within the background due to the inelastic scattering of photoelectrons. To quantify the signal, both photoemission peaks and background in spectra must be adjusted for instrumental transmission variations that are a consequence of changes in efficiency when recording electrons with different kinetic energy. While it is generally assumed that correcting spectroscopic data for transmission is a necessary part of quantification by XPS, there are consequences for the quantification of spectra measured using an instrument for which transmission has significant curvature. In this Insight, the implications of curvature in transmission characteristics are discussed and a method based on XPS microscopy is proposed that ensures the transmission response of an instrument is free from significant curvature. An example of an instrument for which a flat transmission response is presented is achieved through collecting spectra using lens modes designed to measure stigmatic images.

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

An overview of the Earth system science of solar geoengineering: Overview of the earth system science of solar geoengineering

Solar geoengineering has been proposed as a means to cool the planet by increasing the reflection of sunlight back to space, for example by injecting reflective aerosol particles into the middle atmosphere. Such proposals are not able to physically substitute for mitigation of greenhouse gas emissions as a response to the risks of climate change, but might eventually be applied as a complementary approach to reduce climate risks. Thus, the Earth system consequences of solar geoengineering are central to understanding its potentials and risks. Here we review the state-of-the-art knowledge about geoengineering by stratospheric sulphate aerosol injection. We examine the common responses found in studies of an idealized form of solar geoengineering, in which the intensity of incoming sunlight is directly reduced in models. The studies reviewed are consistent in suggesting that solar geoengineering would generally reduce the differences in climate in comparison to future scenarios with elevated greenhouse gas concentrations and no solar geoengineering. However, it is clear that a solar geoengineered climate would be novel in some respects, for example a notable reduction in the intensity of the hydrological cycle. We provide an overview of the unique aspects of the response to stratospheric aerosol injection and the uncertainties around its consequences. We also consider the issues raised by the partial control over the climate that solar geoengineering would allow. Finally, this overview also highlights the key research gaps that will need to be resolved in order to effectively guide future decisions on the potential use of solar geoengineering.

58 GEOSCIENCES↗
DOE OSTI2024

Provable Repair of Vision Transformers

Vision Transformers have emerged as state-of-the-art image recognition tools, but may still exhibit incorrect behavior. Incorrect image recognition can have disastrous consequences in safety-critical real-world applications such as self-driving automobiles. In this paper, we present Provable Repair of Vision Transformers (PRoViT), a provable repair approach that guarantees the correct classification of images in a repair set for a given Vision Transformer without modifying its architecture. PRoViT avoids negatively affecting correctly classified images (drawdown) by minimizing the changes made to the Vision Transformer’s parameters and original output. Here, we observe that for Vision Transformers, unlike for other architectures such as ResNet or VGG, editing just the parameters in the last layer achieves correctness guarantees and very low drawdown. We introduce a novel method for editing these last-layer parameters that enables PRoViT to efficiently repair state-of-the-art Vision Transformers for thousands of images, far exceeding the capabilities of prior provable repair approaches.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Model for Independent Particle Motion

Independent particle model in nuclear physics assumes that the nucleon in the nucleus moves in the average (mean field) potential generated by all other nucleons. This chapter gives a short overview of basic features of the independent particle motion in atomic nuclei and its theoretical realization in the framework of shell models for spherical, deformed, and rotating nuclei as well as in more sophisticated approaches such as microscopic+macroscopic model and density functional theories. Independent particle motion of nucleons leads to global and single-particle consequences. The global ones manifest themselves in the shell structure, and its consequences for the global structure of nuclear landscape, the existence of superheavy nuclei, and the superdeformation at high spin are briefly reviewed. Finally, the latter shows itself in the single-particle properties such as energies, alignments, and densities; their manifestations are illustrated on specific examples.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Resolution effects in the hybrid strong/weak coupling model

Within the context of a hybrid strong/weak coupling model of jet quenching, we study the consequences of the fact that the plasma produced in a heavy ion collision cannot resolve the substructure of a collimated parton shower propagating through it with arbitrarily fine spatial resolution. We introduce a screening length parameter, L res , proportional to the inverse of the local temperature in the plasma, estimating a range for the value of the proportionality constant via comparing weakly coupled QCD calculations and holographic calculations appropriate in strongly coupled plasma. We then modify the hybrid model so that when a parton in a jet shower splits, its two offspring are initially treated as unresolved, and are only treated as two separate partons losing energy independently after they are separated by a distance L res . This modification delays the quenching of partons with intermediate energy, resulting in the survival of more hadrons in the final state with p T in the several GeV range. We analyze the consequences of different choices for the value of the resolution length, L res , and demonstrate that introducing a nonzero L res results in modifications to the jet shapes and jet fragmentations functions, as it makes it more probable for particles carrying a small fraction of the jet energy at larger angles from the jet axis to survive their passage through the quark-gluon plasma. Furthermore, these effects are, however, small in magnitude, something that we confirm via checking for effects on missing- p T observables.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

An uplifting discussion of T-duality

It is well known that string theory has a T-duality symmetry relating circle compactifications of large and small radius. This symmetry plays a foundational role in string theory. We note here that while T-duality is order two acting on the moduli space of compactifications, it is order four in its action on the conformal field theory state space. More generally, involutions in the Weyl group W (G) which act at points of enhanced G symmetry have canonical lifts to order four elements of G, a phenomenon first investigated by J. Tits in the mathematical literature on Lie groups and generalized here to conformal field theory. This simple fact has a number of interesting consequences. One consequence is a reevaluation of a mod two condition appearing in asymmetric orbifold constructions. We also briefly discuss the implications for the idea that T-duality and its generalizations should be thought of as discrete gauge symmetries in spacetime.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Search for flavour-changing neutral current top-quark decays t → qZ in proton-proton collisions at $\sqrt{s}=13 $ TeV with the ATLAS detector

A search for flavour-changing neutral-current processes in top-quark decays is presented. Data collected with the ATLAS detector from proton-proton collisions at the Large Hadron Collider at a centre-of-mass energy of $\sqrt{s}=13 $ TeV, corresponding to an integrated luminosity of 36.1 fb-1, are analysed. The search is performed using top-quark pair events, with one top quark decaying through the t → qZ (q = u, c) flavour-changing neutral-current channel, and the other through the dominant Standard Model mode t → bW. Only Z boson decays into charged leptons and leptonic W boson decays are considered as signal. Consequently, the final-state topology is characterized by the presence of three isolated charged leptons (electrons or muons), at least two jets, one of the jets originating from a b-quark, and missing transverse momentum from the undetected neutrino. Here, the data are consistent with Standard Model background contributions, and at 95% confidence level the search sets observed (expected) upper limits of 1.7 × 10 -4 (2.4 × 10 -4 ) on the t → uZ branching ratio and 2.4 × 10 -4 (3.2 × 10 -4 ) on the t → cZ branching ratio, constituting the most stringent limits to date.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Cosmological decoherence from thermal gravitons

A bstract We study the effects of gravitationally-driven decoherence on tunneling processes associated with false vacuum decays, such as the Coleman-De Luccia instanton. We compute the thermal graviton-induced decoherence rate for a wave function describing a perfect fluid of nonzero energy density in a finite region. When the effective cosmological constant is positive, the thermal graviton background sourced by a de Sitter horizon provides an unavoidable decoherence effect, which may have important consequences for tunneling processes in cosmological history. We discuss generalizations and consequences of this effect and comment on its observability and applications to black hole physics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

What can solve the strong CP problem?

Three possible strategies have been advocated to solve the strong CP problem. The first is the axion, a dynamical mechanism that relaxes any initial value of the CP violating angle $\overline{θ}$ to zero. The second is the imposition of new symmetries that are believed to set $\overline{θ}$ to zero in the UV. The third is the acceptance of the fine tuning of parameters. We argue that the latter two solutions do not solve the strong CP problem. The θ term of QCD is not a parameter — it does not exist in the Hamiltonian. Rather, it is a property of the quantum state that our universe finds itself in, arising from the fact that there are CP violating states of a CP preserving Hamiltonian. It is not eliminated by imposing parity as a symmetry since the underlying theory is already parity symmetric and that does not preclude the existence of CP violating states. Moreover, since the value of θ realized in our universe is a consequence of measurement, it is inherently random and cannot be fine tuned by choice of parameters. Rather any fine tuning would require a tuning between parameters in the theory and the random outcome of measurement. Our results considerably strengthen the case for the existence of the axion and axion dark matter. The confusion around θ arises from the fact that unlike classical mechanics, the Hamiltonian and Lagrangian are not equivalent in quantum mechanics. The Hamiltonian defines the differential time evolution, whereas the Lagrangian is a solution to this evolution. Consequently, initial conditions could in principle appear in the Lagrangian but not in the Hamiltonian. This results in aspects of the initial condition such as θ misleadingly appearing in the Lagrangian as parameters. We comment on the similarity between the θ vacua and the violations of the constraint equations of classical gauge theories in quantum mechanics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Differential Many-Body Effects for Initial and Core Ionic States: Impact on XPS Spectra

In this paper, the contribution of many-body effects to the X-ray photoelectron spectroscopy, XPS, of an NO molecule is studied using wavefunction theory where the specific consequences of different many-body terms are examined and contrasted. It is shown that there is a differential importance of the many-body effects for the different configurations involved in the XPS. These are the ground, initial state configuration and final, N(1s) and O(1s) core hole ionic configurations. The consequences of the many-body effects are examined for the binding energies, BEs, to the two final state multiplets, triplet, and singlet, for each of the core ions and for the relative intensities of the XPS transitions to these multiplets. The many-body effects examined are those described as static effects that arise for individual terms that are important. The objective is to understand the chemical and physical origins that determine the importance of the correlation effects for the XPS, rather than to obtain very accurate predictions of the BEs. An important theoretical construct that is tested and justified is the equivalent core approximation where the core-ionized atom is replaced by the next higher element in the periodic table. This construct allows us to establish a correlation for the relative importance of the many-body effects in terms of effective charges of the different atoms. This is a correlation that has not been considered before and that we expect may have general relevance. The potential of the effects that we have identified for the XPS of NO to be relevant for the XPS of more complex, condensed phase systems is considered.

XPS, Static Correlation, Equivalent core model↗
DOE OSTI2014

Impact of Endografting on the Thoracic Aortic Anatomy: Comparative Analysis of the Aortic Geometry before and after the Endograft Implantation

Purpose: Although the widespread acceptance of thoracic endovascular aortic repair (TEVAR) as a first-line treatment option for a multitude of thoracic aortic diseases, little is known about the consequences of the device implantation on the native aortic anatomy. We propose a comparative analysis of the pre- and postoperative geometry on a clinical series of patients and discuss the potential clinical implications Methods: CT pre- and postoperative acquisitions of 30 consecutive patients treated by TEVAR for different pathologies (20 thoracic aortic aneurysms, 6 false aneurysms, 3 penetrating ulcers, 1 traumatic rupture) were used to model the vascular geometry. Pre- and postoperative geometries were compared for each patient by pairing and matching the 3D models. An implantation site was identified, and focal differences were detected and described. Results: Segmentation of the data sets was successfully performed for all 30 subjects. Geometry differences between the pre- and postoperative meshes were depicted in 23 patients (76 %). Modifications at the upper implantation site were detected in 14 patients (47 %), and among them, the implantation site involved the arch (Z0–3) in 11 (78 %). Conclusion: Modeling the vascular geometry on the basis of imaging data offers an effective tool to perform patient-specific analysis of the vascular geometry before and after the treatment. Future studies will evaluate the consequences of these changes on the aortic function.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2019

Reason of Discontinuation After Transarterial Chemoembolization Influences Survival in Patients with Hepatocellular Carcinoma

Background: Transarterial chemoembolization (TACE) for intermediate-stage hepatocellular carcinoma (HCC) is often repeated until unTACEable progression (UTP) occurs. There is little data on the various reasons for stopping TACE and its consequences for subsequent treatment and survival. Aim: To assess the impact of the various reasons of UTP on survival and consequences for subsequent treatments. Methods: Consecutive HCC patients who underwent TACE between 2003 and 2016 were analyzed retrospectively for the reason of TACE discontinuation. UTP was defined according to the EASL guidelines, considering radiological pattern of progression, liver function and performance status (PS). Overall and post-progression survival (OS, PPS) for different reasons of TACE discontinuation were compared. The correlation between time to untreatable progression by chemoembolization (TTUPc) and OS was analyzed. Results: One hundred and sixty-six patients (BCLC-A 40%, BCLC-B 54%, BCLC-C: 7%) were included, undergoing a median of 2 TACE procedures with a median OS of 22.1 months (95% CI 17.4–26.7). UTP occurred in 116 patients (70%) after a median TTUPc of 11.6 months (95% CI 7.8–15.4). There was a strong positive correlation (ρ = 0.816, p < 0.001) between TTUPc and OS. The main reason of UTP was radiological progression (61%), which was mostly intrahepatic (75%). Hepatic decompensation and worsening of PS were independent predictors of OS and PPS. Conclusion: The majority of HCC patients treated with TACE have UTP due to intrahepatic tumor progression with preserved liver function and PS, making them potential candidates for subsequent liver-directed or systemic treatment. TTUPc may be a valuable surrogate endpoint for OS in patients treated with TACE. Level of Evidence: Level II, prognosis study.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

Ash production and dispersal from sustained low-intensity Mono-Inyo eruptions

Recent rhyolitic volcanism has demonstrated that prolonged low-intensity ash venting may accompany effusive dome formation. In this work, we examine the possibility and some consequences of episodes of extended, weak ash venting at the rhyolitic Mono-Inyo chain in Eastern California. We describe ash-filled cracks within one of the youngest domes, Panum Crater, which provide a textural record of ash venting during dome effusion. We use synchrotron-based X-ray computed tomography to characterize the particles in these tuffisites. Particle sizes in well-sorted tuffisite layers agree well with grain size distributions observed during weak ash venting at Soufrière Hills Volcano, Montserrat, and yield approximate upper and lower bounds on gas velocity and mass flux during the formation of those layers. We simulate ash dispersal with Ash3d to assess the consequences of long-lived Mono-Inyo ash venting for ash deposition and the accompanying volcanic hazards. Finally, our results highlight the sensitivity of large-scale outcomes of volcanic eruptions to small-scale processes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

A 3D Computational Head Model Under Dynamic Head Rotation and Head Extension Validated Using Live Human Brain Data, Including the Falx and the Tentorium

We employ an advanced 3D computational model of the head with high anatomical fidelity, together with measured tissue properties, to assess the consequences of dynamic loading to the head in two distinct modes: head rotation and head extension. We use a subject-specific computational head model, using the material point method, built from T1 magnetic resonance images, and considering the anisotropic properties of the white matter which can predict strains in the brain under large rotational accelerations. The material model now includes the shear anisotropy of the white matter. We validate the model under head rotation and head extension motions using live human data, and advance a prior version of the model to include biofidelic falx and tentorium. Furthermore we then examine the consequences of incorporating the falx and tentorium in terms of the predictions from the computational head model.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2018

Risk-Informed Analysis of Accidents at Reactor Facilities with VVER

An accident with ‘rupture of steam line’ as the initial event was studied for a reactor facility with VVER-1000. A computational analysis was performed of different flow scenarios of an accident with singular and multiple failures of the safety systems. The realization probability and the consequences were evaluated for each accident sequence. The consequences of the accidents are ranked and the most instructive combinations of failures of systems and blockings are determined from the standpoint of risk. The presented method is based on multivariate calculations and an integrated combination of deterministic and probabilistic approaches to safety validation.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

MgO(111) Nanocatalyst for Biomass Conversion: A Study of Carbon Coating Effects on Catalyst Faceting and Performance

Solid base metal oxide catalysts such as MgO offer utility in a wide variety of syntheses from pharmaceuticals to fuels. The (111) facet of MgO shows enhanced, unique properties relative to the other facets. Carbon coatings have emerged as a promising modification to impart metal oxide catalyst stability. Here, we report the synthesis, characterization, and catalytic properties of commercial MgO, MgO(111), and carbon coated derivatives thereof for 2-pentanone condensation. The dimer and trimer products of this reaction can be used as precursors for biofuels upon oxygen removal and thus have relevance in environmental sustainability. Additionally, MgO(111) maintained impressive selectivity towards the dimer product after carbon coating, whereas the other catalysts experienced a decrease in conversion and selectivity as a consequence of the carbon coating. Our findings highlight the catalytic efficacy of MgO(111), provide insight into carbon coating for catalyst stability, and pave the way for continued mechanistic investigations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Effects of ball milling on the structure of cotton cellulose

Cellulose is typically characterized as a mixture of crystalline and amorphous material. A large part of the general understanding of the chemical, biochemical and physical properties of cellulosic materials is thought to depend on the consequences of the ratio of these components. For example, amorphous materials are said to be more reactive and have less tensile strength but comprehensive understanding and definitive analysis remain elusive. Ball milling has been used for decades to increase the ratio of amorphous material. The present work used 13 techniques to follow the changes in cotton fibers (nearly pure cellulose) after ball milling for 15, 45 and 120 min. X-ray diffraction results were analyzed with the Rietveld method; DNP (dynamic nuclear polarization) natural abundance 2D NMR studies in the next paper in this issue assisted with the interpretation of the 1D analyses in the present work. A conventional NMR model’s paracrystalline and inaccessible crystallite surfaces were not needed in the model used for the DNP studies. Sum frequency generation (SFG) spectroscopy also showed profound changes as the cellulose was decrystallized. Optical microscopy and field emission-scanning electron microscopy results showed the changes in particle size; molecular weight and carbonyl group analyses by gel permeation chromatography confirmed chemical changes. Specific surface areas and pore sizes increased. Fourier transform infrared (FTIR) and Raman spectroscopy also indicated progressive changes; some proposed indicators of crystallinity for FTIR were not in good agreement with our results. Thermogravimetric analysis results indicated progressive increase in initial moisture content and some loss in stability. Although understanding of structural changes as cellulose is amorphized by ball milling is increased by this work, continued effort is needed to improve agreement between the synchrotron and laboratory X-ray methods used herein and to provide physical interpretation of the SFG results.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

BioEarth: Envisioning and developing a new regional earth system model to inform natural and agricultural resource management

As managers of agricultural and natural resources are confronted with uncertainties in global change impacts, the complexities associated with the interconnected cycling of nitrogen, carbon, and water present daunting management challenges. Existing models provide detailed information on specific sub-systems (land, air, water, economics, etc). An increasing awareness of the unintended consequences of management decisions resulting from interconnectedness of these sub-systems, however, necessitates coupled regional earth system models (EaSMs). Decision makers’ needs and priorities can be integrated into the model design and development processes to enhance decision-making relevance and "usability" of EaSMs. BioEarth is a current research initiative with a focus on the U.S. Pacific Northwest region that explores the coupling of multiple stand-alone EaSMs to generate usable information for resource decision-making. Direct engagement between model developers and non-academic stakeholders involved in resource and environmental management decisions throughout the model development process is a critical component of this effort. BioEarth utilizes a "bottom-up" approach, upscaling a catchment-scale model to basin and regional scales, as opposed to the "top-down" approach of downscaling global models utilized by most other EaSM efforts. This paper describes the BioEarth initiative and highlights opportunities and challenges associated with coupling multiple stand-alone models to generate usable information for agricultural and natural resource decision-making.

agricultural↗