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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Universal properties of the FQH state from the topological entanglement entropy and disorder effects

The topological entanglement entropy (TEE) is a robust measurement of the quantum many-body state with topological order. In fractional quantum Hall (FQH) state, it has a connection to the quantum dimension of the state itself and its quasihole excitations from the conformal field theory (CFT) description. We study the entanglement entropy (EE) in the Moore–Read (MR) and Read–Rezayi (RR) FQH states. The non-Abelian quasihole excitation induces an extra correction of the TEE which is related to its quantum dimension. With considering the effects of the disorder, the ground state TEE is stable before the spectral gap closing and the level statistics seems to have significant change with a stronger disorder, which indicates a many-body localization (MBL) transition. - Highlights: • The TEE in Read–Rezayi FQH series are studied on cylinder in real space. • Ground state TEE is robust before gap closing in the presence of the disorder. • Strong disorder drives the system into a MBL phase.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Hilbert-space fragmentation, multifractality, and many-body localization

Investigating many-body localization (MBL) using exact numerical methods is limited by the exponential growth of the Hilbert space. However, localized eigenstates display multifractality and only extend over a vanishing fraction of the Hilbert space. Here, building on this remarkable property, we develop a simple yet efficient decimation scheme to discard the irrelevant parts of the Hilbert space of the random-field Heisenberg chain. This leads to a Hilbert space fragmentation in small clusters, allowing to access larger systems at strong disorder. The MBL transition is quantitatively predicted, together with a geometrical interpretation of MBL multifractality as a shattering of the Hilbert space.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Hoobas: A highly object-oriented builder for molecular dynamics

Polydispersity and random sequences are ubiquitous features of polymers, and molecular dynamics simulations can help elucidate the impact of disorder in polymer systems. However, currently available packages for building polymer topologies do not enable the user to include randomness in a straightforward fashion. Here, we introduce Hoobas, a molecular builder package that easily handles polydispersity using a prototype-builder design pattern. This enables fast and easy building of systems comprised of thousands of distinct objects. It is written in the Python programming language, which ensures compatibility with a wide range of molecular dynamics packages and tools, as well as easy integration into most workflows.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

Supratentorial Ependymoma: Disease Control, Complications, and Functional Outcomes After Irradiation

Purpose: Ependymoma is less commonly found in the supratentorial brain and has known clinical and molecular features that are unique. Our single-institution series provides valuable information about disease control for supratentorial ependymoma and the complications of supratentorial irradiation in children. Methods and Materials: A total of 50 children with newly diagnosed supratentorial ependymoma were treated with adjuvant radiation therapy (RT); conformal methods were used in 36 after 1996. The median age at RT was 6.5 years (range, 1-18.9 years). The entire group was characterized according to sex (girls 27), race (white 43), extent of resection (gross-total 46), and tumor grade (anaplastic 28). The conformal RT group was prospectively evaluated for neurologic, endocrine, and cognitive effects. Results: With a median follow-up time of 9.1 years from the start of RT for survivors (range, 0.2-23.2 years), the 10-year progression-free and overall survival were 73% + 7% and 76% + 6%, respectively. None of the evaluated factors was prognostic for disease control. Local and distant failures were evenly divided among the 16 patients who experienced progression. Eleven patients died of disease, and 1 of central nervous system necrosis. Seizure disorders were present in 17 patients, and 4 were considered to be clinically disabled. Clinically significant cognitive effects were limited to children with difficult-to-control seizures. The average values for intelligence quotient and academic achievement (reading, spelling, and math) were within the range of normal through 10 years of follow-up. Central hypothyroidism was the most commonly treated endocrinopathy. Conclusion: RT may be administered with acceptable risks for complications in children with supratentorial ependymoma. These results suggest that outcomes for these children are improving and that complications may be limited by use of focal irradiation methods.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2012

Inhibitory effects of azole-type fungicides on interleukin-17 gene expression via retinoic acid receptor-related orphan receptors α and γ

The retinoic acid receptor-related orphan receptors α and γ (RORα and RORγ), are key regulators of helper T (Th)17 cell differentiation, which is involved in the innate immune system and autoimmune disorders. However, it remains unclear whether environmental chemicals, including pesticides, have agonistic and/or antagonistic activity against RORα/γ. In this study, we investigated the RORα/γ activity of several azole-type fungicides, and the effects of these fungicides on the gene expression of interleukin (IL)-17, which mediates the function of Th17 cells. In the ROR-reporter gene assays, five azole-type fungicides (imibenconazole, triflumizole, hexaconazole, tetraconazole and imazalil) suppressed RORα- and/or RORγ-mediated transcriptional activity as did benzenesulphonamide T0901317, a ROR inverse agonist and a liver X receptor (LXR) agonist. In particular, imibenconazole, triflumizole and hexaconazole showed RORγ inverse agonistic activity at concentrations of 10{sup −6} M. However, unlike T0901317, these fungicides failed to show any LXRα/β agonistic activity. Next, five azole-type fungicides, showing ROR inverse agonist activity, were tested on IL-17 mRNA expression in mouse T lymphoma EL4 cells treated with phorbol myristate acetate and ionomycin. The quantitative RT-PCR analysis revealed that these fungicides suppressed the expression of IL-17 mRNA without effecting RORα and RORγ mRNA levels. In addition, the inhibitory effect of imibenconazole as well as that of T0901317 was absorbed in RORα/γ-knocked down EL4 cells. Taken together, these results suggest that some azole-type fungicides inhibit IL-17 production via RORα/γ. This also provides the first evidence that environmental chemicals can act as modulators of IL-17 expression in immune cells. -- Highlights: ► Nuclear receptors, RORα and RORγ, are key regulators of Th17 cell differentiation. ► Five azole-type fungicides act as RORα/γ inverse agonists. ► These fungicides suppress the expression of IL-17 mRNA in mouse EL4 cells. ► Environmental chemicals can act as modulators of IL-17 expression via RORα/γ.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Emergence of heavy-fermion behavior and distorted square nets in partially vacancy-ordered Y 4 Fe x Ge 8 (1.0 ≤ x ≤ 1.5)

Disorders in intermetallic systems belonging to the CeNiSi 2 -family are frequently overlooked. Even compounds presumed to be stoichiometric, such as YFeGe 2 , can be misidentified. Here, in this study, we report a series of Y 4 Fe x Ge 8 (1.0 ≤ x ≤ 1.5) compounds and show, using high-resolution synchrotron X-ray diffraction, that they feature asymmetrical structural distortions in the Fe and Ge sites that lead to a superstructure with partially ordered Fe vacancies and distorted Ge square-net in the triclinic crystal system, space group P[1 with combining macron] with a = 11.4441(3) Å, b = 32.7356(7) Å, c = 11.4456(3) Å, α = 79.6330(10)°, β = 88.3300(10)°, and γ = 79.6350 (10)°. The unit cell is 16 times the conventional orthorhombic cell with the space group Cmcm. We identified the lower and upper limits for Fe in Y 4 Fe x Ge 8 (1.0 ≤ x ≤ 1.5). Our physical property measurements yielded a Sommerfeld coefficient γ = 39.8 mJ mole −1 K −2 , a Kadowaki–Woods ratio of 1.2 × 10 −5 μΩ cm mole 2 K 2 mJ −2 , and a Wilson ratio of 1.83, suggesting heavy fermion behavior in the absence of f electrons, a rather rare case. Furthermore, we observed strong spin frustration and noted findings indicating possible superconductivity associated with the Fe content.

Zhao, Hengdi [Argonne National Laboratory (ANL), A↗
DOE OSTI2013

Ion-pairing in aqueous CaCl 2 and RbBr solutions. Simultaneous structural refinement of XAFS and XRD data

We present a new methodology involving the simultaneous refinement of both x-ray absorption and x-ray diffraction spectra (X-ray Absorption/Diffraction Structural Refinement,XADSR), to study hydration and ion pair structure of CaCl 2 and RbBr salts in concentrated aqueous solutions. The XADSR analysis includes the XAFS spectra analysis of both the cation and anion as a probe of their short-range structure with an XRD spectral analysis as a probe of the global structural. Together they deliver a comprehensive picture of the cation and anion hydration, the contact ion pair (CIP) structure and the solvent-separated ion pair (SSIP) structure. XADSR analysis of 6.0 m aqueous CaCl 2 reveals that there are an insignificant number of Ca 2+ -Cl- CIP’s, but there are approximately 3.4 SSIP’s separated by about 4.99 Å. In contrast XADSR analysis of aqueous RbBr yields about 0.7 pair CIP at a bond length 3.51 Å. The present work demonstrates a new approach for a direct co-refinement of XRD and XAFS spectra in a simple and reliable fashion, opening new opportunities for analysis in various disordered and crystalline systems. This work was supported by the U.S. Department of Energy (DOE), Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences. Pacific Northwest National Laboratory (PNNL) is operated for the U.S. Department of Energy by Battelle.

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

Dynamic disorder and the energetic costs of information transduction

We study a model of dynamic disorder relevant for signal transduction pathways in which enzymatic reaction rates fluctuate over several orders of magnitude. For the simple networks we consider, dynamic disorder drives the system far from equilibrium and imposes an energetic burden for high fidelity signaling capability. We study how the dynamics of the underlying stochastic behavior in the reaction rate process is related to the energetic cost of transmitting information through the network.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Investigation on optical absorption properties of ion irradiated single walled carbon nanotubes

In the present study change in the optical absorption properties of single walled carbon nanotubes (SWCNTs) under nickel ion (60 MeV) irradiation at various fluences has been investigated. Langmuir Blodgett technique is used to deposit SWCNT thin film of uniform thickness. AFM analysis shows a network of interconnected bundles of nanotubes. UV-Vis-NIR absorption spectra indicate that the sample mainly contain SWCNTs of semiconducting nature. It has been found in absorption spectra that there is decrease in the intensity of the characteristic SWCNT peaks with increase in fluence. At fluence value 1×10{sup 14} ions/cm{sup 2} there is almost complete suppression of the characteristic SWCNTs peaks.The decrease in the optical absorption with increase in fluence is due to the increase in the disorder in the system which leads to the decrease in optically active states.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Negative spontaneous magnetization and semi-spin glass magnetic order in mixed spinel Co{sub 0.6}Zn{sub 0.4}Fe{sub 1.7}Mn{sub 0.3}O{sub 4}

In this paper, we establish the negative spontaneous magnetization in Mn and Zn substituted cobalt ferrite Co{sub 0.6}Zn{sub 0.4}Fe{sub 1.7}Mn{sub 0.3}O{sub 4} (CZFMO). It is suggested that the origin of negative spontaneous magnetization is due to the substitution of small sized Mn{sup +4} ions (compared to Fe{sup +3} ions) at the octahedral B site in compound Co{sub 0.6}Zn{sub 0.4} Fe{sub 2}O{sub 4}. The low value of Poisson's ratio ∼0.202 for this compound possibly contributes towards the easy distortion in the bond length and bond angle, causing increase in Fe-O bond distance/decrease in Fe-O-Fe bond angle with Mn substitution, leading to considerably weak Fe-O-Fe superexchange interaction at the octahedral B site. The neutron diffraction data clearly illustrated the significant reduction in ordered magnetic moment at the B site, with the resultant negative spontaneous magnetization (M = M{sub B} − M{sub A}) in this mixed spinel system. The spin disorder also gives rise to an interesting semi-spin glass behavior in CZFMO.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

First-principles determination of band-to-band electronic transition energies in cubic and hexagonal AlGaInN alloys

We provide approximate quasiparticle-corrected band gap energies for quaternary cubic and hexagonal Al{sub x}Ga{sub y}In{sub 1–x–y}N semiconductor alloys, employing a cluster expansion method to account for the inherent statistical disorder of the system. Calculated values are compared with photoluminescence measurements and discussed within the currently accepted model of emission in these materials by carrier localization. It is shown that bowing parameters are larger in the cubic phase, while the range of band gap variation is bigger in the hexagonal one. Experimentally determined transition energies are mostly consistent with band-to-band excitations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Defect-driven extreme magnetoresistance in an I-Mn-V semiconductor

The search for appropriate materials for technological applications is challenging, as real materials are subject to uncontrolled doping and thermal effects. Tetragonal NaMnBi of the I-Mn-V class of antiferromagnetic semiconductors with a Néel transition ( T N ), above room temperature, can exhibit an extreme magnetoresistance (MR), greater than 10 000% at 2 K and 600% at room temperature and 9 T by quenching disorder into the system. Coupled with the large MR is a re-orientation of the magnetic moment, from a collinear spin arrangement along c to a canted one along the (011) crystallographic axis. The extreme MR is observed in samples with about 15% of Bi vacancies which in turn effectively introduces charge carriers into the lattice, leading to a drastic change in the electronic transport, from semiconducting to metallic, and to the very large MR under the magnetic field. In the absence of Bi defects, the MR is severely suppressed, suggesting that the hybridization of the Mn and Bi orbitals may be key to the field induced large MR. Finally, this is the only material of its class that exhibits the extreme MR and may potentially find use in microelectronic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Activated vortex lattice transition in a superconductor with combined sixfold and twelvefold anisotropic interactions

Abstract Numerical simulations are used to examine the transition dynamics between metastable and ground state vortex lattice phases in a system with combined sixfold and twelvefold contributions to the vortex–vortex interactions. The system is initially annealed using a twelvefold anisotropy, yielding domains of two different orientations and separated by grain boundaries. The vortex–vortex interaction is then suddenly changed to a sixfold anisotropy, rendering the twelvefold state metastable. Applying a drive that mimics an oscillating magnetic field causes the metastable state to decay, indicated by the structure factor that evolves from twelve to six peaks. The results fit the behavior seen in recent small-angle neutron scattering studies of the vortex lattice in MgB 2 . At higher drive amplitudes, the decay exhibits a two step process in which the initial fast decrease is followed by a slower regime where avalanches or bursts are correlated with dislocation annihilation events. The results are compared to other types of metastable systems with quenched disorder that decay under a periodic external drive.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Intrinsic Properties of Fe-Substituted L1(0) Magnets

First-principle supercell calculations are used to determine how 3d elemental additions, especially Fe additions, modify the magnetization, exchange and anisotropy of L1(0)-ordered ferromagnets. Calculations are performed using the VASP code and partially involve configurational averaging over site disorder. Three isostructural systems are investigated: Fe-Co-Pt, Mn-Al-Fe, and transition metal-doped Fe-Ni. In all three systems the iron strongly influences the magnetic properties of these compounds, but the specific effect depends on the host. In CoPt(Fe) iron enhances the magnetization, with subtle changes in the magnetic moments that depend on the distribution of the Fe and Co atoms. The addition of Fe to MnAl is detrimental to the magnetization, because it creates antiferromagnetic exchange interactions, but it enhances the magnetic anisotropy. The replacement of 50% of Mn by Fe in MnFeAl2 enhances the anisotropy from 1.77 to 2.5 MJ/m(3). Further, the substitution of light 3d elements such as Ti, V, Cr into L1(0)-ordered FeNi is shown to substantially reduce the magnetization.

Manchanda, P↗
DOE OSTI2019

Designer quantum materials

Quantum materials have long promised to revolutionize everything from energy transmission (high temperature superconductors) to both quantum and classical information systems (topological materials). However, their discovery and application has proceeded in an Edisonian fashion due to both an incomplete theoretical understanding and the difficulty of growing and purifying new materials. This project leverages Sandia's unique atomic precision advanced manufacturing (APAM) capability to design small-scale tunable arrays (designer materials) made of donors in silicon. Their low-energy electronic behavior can mimic quantum materials, and can be tuned by changing the fabrication parameters for the array, thereby enabling the discovery of materials systems which can't yet be synthesized. In this report, we detail three key advances we have made towards development of designer quantum materials. First are advances both in APAM technique and underlying mechanisms required to realize high-yielding donor arrays. Second is the first-ever observation of distinct phases in this material system, manifest in disordered 2D sheets of donors. Finally are advances in modeling the electronic structure of donor clusters and regular structures incorporating them, critical to understanding whether an array is expected to show interesting physics. Combined, these establish the baseline knowledge required to manifest the strongly-correlated phases of the Mott-Hubbard model in donor arrays, the first step to deploying APAM donor arrays as analogues of quantum materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Topological Phenomena in Artificial Quantum Materials Revealed by Local Chern Markers

A striking example of frustration in physics is Hofstadter’s butterfly, a fractal structure that emerges from the competition between a crystal’s lattice periodicity and the magnetic length of an applied field. Current methods for predicting the topological invariants associated with Hofstadter’s butterfly are challenging or impossible to apply to a range of materials, including those that are disordered or lack a bulk spectral gap. Here, in this work, we demonstrate a framework for predicting a material’s local Chern markers using its position-space description and validate it against experimental observations of quantum transport in artificial graphene in a semiconductor heterostructure, inherently accounting for fabrication disorder strong enough to close the bulk spectral gap. By resolving local changes in the system’s topology, we reveal the topological origins of antidot-localized states that appear in artificial graphene in the presence of a magnetic field. Moreover, we show the breadth of this framework by simulating how Hofstadter’s butterfly emerges from an initially unpatterned 2D electron gas as the system’s potential strength is increased and predict that artificial graphene becomes a topological insulator at the critical magnetic field. Overall, we anticipate that a position-space approach to determine a material’s Chern invariant without requiring prior knowledge of its occupied states or bulk spectral gaps will enable a broad array of fundamental inquiries and provide a novel route to material discovery, especially in metallic, aperiodic, and disordered systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2002

The nature of the autonomic dysfunction in multiple system atrophy

The concept that multiple system atrophy (MSA, Shy-Drager syndrome) is a disorder of the autonomic nervous system is several decades old. While there has been renewed interest in the movement disorder associated with MSA, two recent consensus statements confirm the centrality of the autonomic disorder to the diagnosis. Here, we reexamine the autonomic pathophysiology in MSA. Whereas MSA is often thought of as "autonomic failure", new evidence indicates substantial persistence of functioning sympathetic and parasympathetic nerves even in clinically advanced disease. These findings help explain some of the previously poorly understood features of MSA. Recognition that MSA entails persistent, constitutive autonomic tone requires a significant revision of our concepts of its diagnosis and therapy. We will review recent evidence bearing on autonomic tone in MSA and discuss their therapeutic implications, particularly in terms of the possible development of a bionic baroreflex for better control of blood pressure.

NASA Discipline Regulatory Physiology↗
DOE OSTI2023

Direct observation of magnetic ordering induced via systematic lattice disorder in artificial rhombus spin ices

It is critical to understand the effect of lattice geometry on the order parameter of a condensed matter system, as it controls phase transitions in such systems. Artificial spin ices (ASIs) are two-dimensional lattices of Ising-like nanomagnets that provide an opportunity to explore such phenomena by lithographically controlling the lattice geometry to observe its influence on magnetic ordering and frustration effects. Here we report a systematic approach to studying the effects of disorder in rhombus ASIs generated from combinations of five vertex motifs. We investigate four geometries characterized by a geometric order parameter, with symmetries ranging from periodic to quasiperiodic to random. Lorentz transmission electron microscopy data indicates magnetic domain behavior depends on chains of strongly-coupled islands in the periodic and sixfold-twinned lattices, while the behavior of the disordered lattice is dominated by vertex motifs with large configurational degeneracy. Utilizing micromagnetic simulations, a quantitative analysis of the lattice energetics showed that the experimental rotationally-demagnetized state of the disordered ASI was closer in energy to the idealized ground state compared to other periodic and twinned ASIs. Finally, our work provides a unique pathway for using degeneracy, magnetic frustration, and order to control the magnetization behavior of designer disordered systems.

36 MATERIALS SCIENCE↗