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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Studying the effect of the upper internal structure design on thermal stratification in sodium fast reactors

Thermal stratification and mixing in large reactor pools can pose significant issues with regard to operation and safety of nuclear plants. While significant work has been done in this area on light water reactors it is more critical for sodium reactors and there is far less data with regard to low Prandtl number fluids. Here this paper focuses on the effect of the upper internal structure on the formation of thermal stratification in a scaled sodium fast reactor upper plenum. Six different upper internal structure configurations were tested to observe the effect on thermal stratification. The degree of stratification was quantified using the stratification number. Each configuration was tested from low to high flow rates at a temperature difference of 50 and 100 °C. Over this broad array of testing, it was observed that higher flow rates, more porosity in the upper internal structure design, and a smaller temperature difference yielded a lower degree of stratification. This information can be used to aid in the design of the upper internal structure in a sodium fast reactor. Furthermore, this high resolved temperature data can be used to verify models under prototypic low Prandtl numbers.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2014

Effect of neodymium substitution on structural and ferroelectric properties of BNT ceramics

Graphical abstract: - Highlights: • First time, we synthesized (Bi{sub 1−x}Nd{sub x}){sub 0.5}Na{sub 0.5}TiO{sub 3} system by semi wet technique. • Grain size reduced with doping and Nd acts as an inhibitor in the grain growth. • Specimen with x = 0.02 exhibits excellent ferroelectric properties at RT. • P–E loops show the co-existence of polar and non polar regions around ‘T{sub d}’. - Abstract: Polycrystalline specimens of (Bi{sub 1−x}Nd{sub x}){sub 0.5}Na{sub 0.5}TiO{sub 3} (BNNT) ceramic system with compositions x ≤ 0.04 were synthesized by semi-wet technique using ethylene glycol precursor. Structural and electrical properties were investigated in detail to observe the effect of neodymium (Nd) substitution in BNT system. XRD patterns for all the specimens showed single phase formation with rhombohedral structure. Field emission scanning electron micrographs (FE-SEM) revealed that the grain growth was inhibited significantly with Nd content. The temperature dependence behaviour of dielectric constant revealed that the depolarisation temperature ‘T{sub d}’ decreases whereas temperature of maximum dielectric constant ‘T{sub m}’ increases with Nd concentration. The piezoelectric charge coefficient (d{sub 33}) showed maxima at x = 0.02 and well defined ferroelectric behaviour was observed for all the samples.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Effects of proton irradiation on structural and electrochemical charge storage properties of TiO 2 nanotube electrodes for lithium-ion batteries

The effects of proton irradiation on nanostructured metal oxides have been investigated. Recent studies suggest that the presence of structural defects (e.g. vacancies and interstitials) in metal oxides may enhance the material's electrochemical charge storage capacity. A new approach to introduce defects in electrode materials is to use ion irradiation as it can produce a supersaturation of point defects in the target material. In this work we report the effect of low-energy proton irradiation on amorphous TiO 2 nanotube electrodes at both room temperature and high temperature (250 °C). Upon room temperature irradiation the nanotubes demonstrate an irradiation-induced phase transformation to a mixture of amorphous, anatase, and rutile domains while showing a 35% reduction in capacity compared to anatase TiO 2 . On the other hand, the high temperature proton irradiation induced a disordered rutile phase within the nanotubes as characterized by Raman spectroscopy and transmission electron microscopy, which displays an improved capacity by 20% at ~240 mA h g –1 as well as improved rate capability compared to an unirradiated anatase sample. Voltammetric sweep data were used to determine the contributions from diffusion-limited intercalation and capacitive processes and it was found that the electrodes after irradiation had more contributions from diffusion in lithium charge storage. Finally, our work suggests that tailoring the defect generation through ion irradiation within metal oxide electrodes could present a new avenue for designing advanced electrode materials.

25 ENERGY STORAGE↗
DOE OSTI2011

Nonplanar Shock Waves in Dusty Plasmas

Nonplanar (viz. cylindrical and spherical) electro-acoustic [dust-ion-acoustic (DIA) and dust-acoustic (DA)] shock waves have been investigated by employing the reductive perturbation method. The dust charge fluctuation (strong correlation among highly charged dust) is the source of dissipation, and is responsible for the formation of the DIA (DA) shock structures. The effects of cylindrical and spherical geometries on the time evolution of DIA and DA shock structures are examined and identified. The combined effects of vortex-like electron distribution and dust charge fluctuation (dust-correlation and effective dust-temperature) on the basic features of nonplanar DIA (DA) shock waves are pinpointed. The implications of our results in laboratory dusty plasma experiments are briefly discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Effect of Alkylsilyl Side‐Chain Structure on Photovoltaic Properties of Conjugated Polymer Donors

Abstract Side‐chain engineering is an important strategy for optimizing photovoltaic properties of organic photovoltaic materials. In this work, the effect of alkylsilyl side‐chain structure on the photovoltaic properties of medium bandgap conjugated polymer donors is studied by synthesizing four new polymers J70 , J72 , J73 , and J74 on the basis of highly efficient polymer donor J71 by changing alkyl substituents of the alkylsilyl side chains of the polymers. And the photovoltaic properties of the five polymers are studied by fabricating polymer solar cells (PSCs) with the polymers as donor and an n‐type organic semiconductor (n‐OS) m ‐ITIC as acceptor. It is found that the shorter and linear alkylsilyl side chain could afford ordered molecular packing, stronger absorption coefficient, higher charge carrier mobility, thus results in higher J sc and fill factor values in the corresponding PSCs. While the polymers with longer or branched alkyl substituents in the trialkylsilyl group show lower‐lying highest occupied molecular orbital energy levels which leads to higher V oc of the PSCs. The PSCs based on J70 : m ‐ITIC and J71 : m ‐ITIC achieve power conversion efficiency (PCE) of 11.62 and 12.05%, respectively, which are among the top values of the PSCs reported in the literatures so far.

Bin, Haijun↗
DOE OSTI2016

Design, synthesis, and evaluation of a novel series of macrocyclic inhibitors of norovirus 3CL protease

Norovirus infections have a major impact on public health worldwide, yet there is a current dearth of norovirus-specific therapeutics and prophylactics. Furthermore, this report describes the discovery of a novel class of macrocyclic inhibitors of norovirus 3C-like protease, a cysteine protease that is essential for virus replication. SAR, structural, and biochemical studies were carried out to ascertain the effect of structure on pharmacological activity and permeability. Insights gained from these studies have laid a solid foundation for capitalizing on the therapeutic potential of the series of inhibitors described herein.

3CLprotease↗
DOE OSTI2011

Study the Effect of Substrate Temperature on Structural and Electrical Properties of Electron Beam Evaporated In{sub 1−x}Sb{sub x} Thin Films

Indium Antimonide (InSb) is a promising materials for mid and long wavelength infrared and high speed devices applications because of its small band gap. The Indium Antimonide (InSb) thin films have been deposited onto well cleaned glass substrate at different substrate temperatures (300 K, 323 K, 373 K) by electron beam evaporation technique in the high vacuum chamber at vacuum pressure ∼10{sup −5} torr using prepared non‐stoichiometric InSb powder using formula In{sub 1−x}Sb{sub x}(0.2<x<0.4) as a source materials. The characteristics of the films such as structural and electrical properties were investigated in terms of substrate temperature. X‐ray diffraction studies of thin films confirmed the polycrystalline and show preferential orientation along the (111) plane. The particle size (D), dislocation density (δ) and strain (ε) were evaluated. The particle size increases with increase of substrate temperature while dislocation density and strain are decreases. Hall measurements indicate that the films were n‐type, having carrier concentration ∼10{sup 14} cm{sup −3} and mobility ∼10{sup 3} cm{sup 2}/Vs for the film thickness of 300 nm. It is also observed that the carrier concentration (N) decreases and the Hall mobility (μ) increases with the increase of substrate temperature. At the request of all authors, Rahul, S. R. Vishwakarma, Aneet Kumar Verma, and Ravi Shankar Nath Tripathi, and due to errors in the article, the paper is retracted from the scientific record.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Electron acoustic waves in a magnetized plasma with kappa distributed ions

Electron acoustic solitary waves in a two component magnetized plasma consisting of fluid cold electrons and hot superthermal ions are considered. The linear dispersion relation for electron acoustic waves is derived. In the nonlinear regime, the energy integral is obtained by a Sagdeev pseudopotential analysis, which predicts negative solitary potential structures. The effects of superthermality, obliquity, temperature, and Mach number on solitary structures are studied in detail. The results show that the superthermal index {kappa} and electron to ion temperature ratio {sigma} alters the regime where solitary waves can exist. It is found that an increase in magnetic field value results in an enhancement of soliton electric field amplitude and a reduction in soliton width and pulse duration.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Effect of boron addition on the structure and magnetic properties of CoPt nanoparticles

The effect of B addition on CoPt nanoparticles was investigated. The CoPt-B nanoparticles were synthesized by means of the polyol process. Transmission electron microscopy has shown that the as-synthesized particles have a spherical morphology with average size about 2–3 nm. The X-ray absorption spectroscopy and the X-ray diffraction technique showed the effect of B concentration on phase transformation. The addition of B at up to 60% promoted the formation of the L1{sub 0} phase when the nanoparticles were subjected to annealing at 600 °C. If the B content is higher than 60%, the phase transition is suppressed. The evidence of B addition on the structure of CoPt nanoparticles was further supported by the magnetic measurements. The results show that the coercivity of the annealed CoPt-B nanoparticles was enhanced by the B additions from 20% to 60%, with the maximum coercivity of 12 000 Oe for the CoPt-40%B sample.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Structural vs. intrinsic carriers: contrasting effects of cation chemistry and disorder on ionic conductivity in pyrochlores

We use molecular dynamics simulations to investigate the role of cation disorder on oxygen diffusion in Gd 2 Zr 2 O 7 (GZO) and Gd 2 Ti 2 O 7 (GTO) pyrochlores, a class of complex oxides which contain a structural vacancy relative to the basic fluorite structure. The introduction of disorder has distinct effects depending on the chemistry of the material, increasing the mobility of structural carriers by up to four orders of magnitude in GZO. In contrast, in GTO, there is no mobility at zero or low disorder on the ns timescale, but higher disorder liberates the otherwise immobile carriers, allowing diffusion with rates comparable to GZO for the fully disordered material. Here, we show that the cation disorder enhances the diffusivity by both increasing the concentration of mobile structural carriers and their individual mobility. The disorder also influences the diffusion in materials containing intrinsic carriers, such as additional vacancies VO or oxygen interstitials OI. And while in ordered GZO and GTO the contribution of the intrinsic carriers dominates the overall diffusion of oxygen, OI in GZO contributes along with structural carriers, and the total diffusion rate can be calculated by assuming simple additive contributions from the two sources. Although the disorder in the materials with intrinsic defects usually enhances the diffusivity as in the defect-free case, in low concentrations, cation antisites AB or BA, where A = Gd and B = Zr or Ti, can act as traps for fast intrinsic defects. The trapping results in a lowering of the diffusivity, and causes a non-monotonic behavior of the diffusivity with disorder. Conversely, in the case of slow intrinsic defects, the main effect of the disorder is to liberate the structural carriers, resulting in an increase of the diffusivity regardless of the defect trapping.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Electronic structure of boron and aluminum δ -doped layers in silicon

Recent work on atomic-precision dopant incorporation technologies has led to the creation of both boron and aluminum δ-doped layers in silicon with densities above the solid solubility limit. For this study, we use density functional theory to predict the band structure and effective mass values of such δ layers, first modeling them as ordered supercells. Structural relaxation is found to have a significant impact on the impurity band energies and effective masses of the boron layers, but not the aluminum layers. However, disorder in the δ layers is found to lead to a significant flattening of the bands in both cases. We calculate the local density of states and doping potential for these δ-doped layers, demonstrating that their influence is highly localized with spatial extents at most 4 nm. We conclude that acceptor δ-doped layers exhibit different electronic structure features dependent on both the dopant atom and spatial ordering. This suggests prospects for controlling the electronic properties of these layers if the local details of the incorporation chemistry can be fine-tuned.

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

Structural and functional screening in human induced-pluripotent stem cell-derived cardiomyocytes accurately identifies cardiotoxicity of multiple drug types

Safety pharmacology studies that evaluate new drug entities for potential cardiac liability remain a critical component of drug development. Current studies have shown that in vitro tests utilizing human induced pluripotent stem cell-derived cardiomyocytes (hiPS-CM) may be beneficial for preclinical risk evaluation. We recently demonstrated that an in vitro multi-parameter test panel assessing overall cardiac health and function could accurately reflect the associated clinical cardiotoxicity of 4 FDA-approved targeted oncology agents using hiPS-CM. The present studies expand upon this initial observation to assess whether this in vitro screen could detect cardiotoxicity across multiple drug classes with known clinical cardiac risks. Thus, 24 drugs were examined for their effect on both structural (viability, reactive oxygen species generation, lipid formation, troponin secretion) and functional (beating activity) endpoints in hiPS-CM. Using this screen, the cardiac-safe drugs showed no effects on any of the tests in our panel. However, 16 of 18 compounds with known clinical cardiac risk showed drug-induced changes in hiPS-CM by at least one method. Moreover, when taking into account the Cmax values, these 16 compounds could be further classified depending on whether the effects were structural, functional, or both. Overall, the most sensitive test assessed cardiac beating using the xCELLigence platform (88.9%) while the structural endpoints provided additional insight into the mechanism of cardiotoxicity for several drugs. These studies show that a multi-parameter approach examining both cardiac cell health and function in hiPS-CM provides a comprehensive and robust assessment that can aid in the determination of potential cardiac liability. - Highlights: • 24 drugs were tested for cardiac liability using an in vitro multi-parameter screen. • Changes in beating activity were the most sensitive in predicting cardiac risk. • Structural effects add in-depth insight towards mechanism of cardiac toxicity. • Testing functional and structural endpoints enhances early cardiac risk assessment.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2013

Effect of transverse current on Andreev bound state

In a superconductor-normal-superconductor (SNS) structure, the effect of transverse current across the normal part on the transport through Andreev bound states (ABSs) has been examined. Here a ballistic InAs two-dimensional electron system (2DES) is used as the N-layer to form ABSs. At the same time the 2DES has strong spin-orbit interaction, hence there should emerge the spin-Hall effect associated with the transverse current. We have observed strong reduction of characteristic oscillation in the conductance versus bias voltage, which may be attributed to spin polarization due to the spin-Hall effect.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Understanding the effects of symmetric salt on the structure of a planar dipolar polymer brush

The effects of added salt on a planar dipolar polymer brush immersed in a polar solvent are studied using a field theoretic approach. The field theory developed in this work provides a unified framework for capturing effects of the inhomogeneous dielectric function, translational entropy of ions, crowding due to finite sized ions, ionic size asymmetry, and ion solvation. In this paper, we use the theory to study the effects of ion sizes, their concentration, and ion-solvation on the polymer segment density profiles of a dipolar brush immersed in a solution containing symmetric salt ions. The interplay of crowding effects, translational entropy, and ion solvation is shown to exhibit either an increase or decrease in the brush height. Translational entropy and crowding effects due to finite sizes of the ions tend to cause expansion of the brush as well as uniform distribution of the ions. By contrast, ion-solvation effects, which tend to be stronger for smaller ions, are shown to cause shrinkage of the brush and inhomogeneous distribution of the ions.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Structural, Magnetic, and Giant Dielectric Properties of Gd Substituted CuFeO{sub 2} Composites

To study the effects of structural modulation by doping rare earth element on the magnetic and dielectric properties, CuFe{sub 1-x}Gd{sub x}O{sub 2} (0 ≤ x ≤ 0.2) samples are synthesized using the solid-state reaction method. The XRD and SEM results show that a small amount of Gd{sup 3+} ions (x ≤ 0.07) effectively occupies the Fe{sup 3+} site and promotes the grain growth of the CuFeO{sub 2} system. Judging from the magnetic property measurements, the samples (x = 0, 0.01) undergo two successive magnetic transitions. Further increase of x, the magnetic transition of the samples (x ≥ 0.07) has not been detected in the testing temperature range. The magnetization hysteresis loops show that all of the samples have weak ferromagnetic properties, and the saturation magnetization is obviously enhanced with increasing x. Most interestingly, the dielectric measurements suggests that CuFeO{sub 2} samples exhibit a giant dielectric constant (ε{sub γ}~10{sup 4}), and ε{sub γ} is obviously improved (~ 4.0 × 10{sup 4}) using the proper Gd content. The dielectric properties are explained using the internal barrier layer capacitance model (IBLC).

36 MATERIALS SCIENCE↗
DOE OSTI2018

The Effect of Bismuth on the Structural Perfection and the Luminescent Properties of Thin-Film Elastically Stressed Al{sub x}In{sub y}Ga{sub 1–x–y}Bi{sub z}Sb{sub 1–z}/GaSb Heterostructures

The effect of bismuth on the structural perfection and the luminescent properties of Al{sub x}In{sub y}Ga{sub 1–x–y}Bi{sub z}Sb{sub 1–z}/GaSb heterostructures has been studied. The optimal parameters of the process of zone recrystallization with temperature gradient at which epitaxial AlInGaBiSb layers have the minimum roughness and high structural perfection have been revealed: temperature gradient 1 ≤ G ≤ 30 K/cm, the liquid zone thickness 60 ≤ l ≤ 100 μm, the temperature range 773 K ≤ T ≤ 873 K, and bismuth concentration 0.3–0.4 mol fraction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Effects of cryoprotectants on the structure and thermostability of the human carbonic anhydrase II–acetazolamide complex

Here, a case study of the effects of cryoprotectants on the kinetics of carbonic anhydrase II (CA II) and its inhibition by the clinically used inhibitor acetazolamide (AZM) is presented. Protein X-ray crystallography has seen a progressive shift from data collection at cool/room temperature (277–298 K) to data collection at cryotemperature (100 K) because of its ease of crystal preparation and the lessening of the detrimental effects of radiation-induced crystal damage, with 20–25%(v/v) glycerol (GOL) being the preferred choice of cryoprotectant. Here, a case study of the effects of cryoprotectants on the kinetics of carbonic anhydrase II (CA II) and its inhibition by the clinically used inhibitor acetazolamide (AZM) is presented. Comparative studies of crystal structure, kinetics, inhibition and thermostability were performed on CA II and its complex with AZM in the presence of either GOL or sucrose. These results suggest that even though the cryoprotectant GOL was previously shown to be directly bound in the active site and to interact with AZM, it affects neither the thermostability of CA II nor the binding of AZM in the crystal structure or in solution. However, addition of GOL does affect the kinetics of CA II, presumably as it displaces the water proton-transfer network in the active site.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗