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All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

An Exponential Stability Result of a Timoshenko System with Thermoelasticity with Second Sound and in the Presence of Delay

In this paper, we consider a one-dimensional linear thermoelastic system of Timoshenko type with a delay, where the heat flux is given by Cattaneo’s law. We prove an exponential decay result under a smallness condition on the delay and a stability number introduced first in Santos et al. (J Diff Eqs 253:2715–2733, 2012), using a method different from that of Santos et al. (J Diff Eqs 253:2715–2733, 2012). We also reproduce the polynomial decay of Santos et al. (J Diff Eqs 253:2715–2733, 2012) using the multiplier method in the case of absence of delay. The polynomial decay issue in the presence of a small delay is an open question.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Anderson acceleration and application to the three-temperature energy equations

The Anderson acceleration method is an algorithm for accelerating the convergence of fixed-point iterations, including the Picard method. Anderson acceleration was first proposed in 1965 and, for some years, has been used successfully to accelerate the convergence of self-consistent field iterations in electronic-structure computations. Recently, the method has attracted growing attention in other application areas and among numerical analysts. Compared with a Newton-like method, an advantage of Anderson acceleration is that there is no need to form the Jacobian matrix. Thus the method is easy to implement. In this paper, an Anderson-accelerated Picard method is employed to solve the three-temperature energy equations, which are a type of strong nonlinear radiation-diffusion equations. Two strategies are used to improve the robustness of the Anderson acceleration method. One strategy is to adjust the iterates when necessary to satisfy the physical constraint. Another strategy is to monitor and, if necessary, reduce the matrix condition number of the least-squares problem in the Anderson-acceleration implementation so that numerical stability can be guaranteed. Numerical results show that the Anderson-accelerated Picard method can solve the three-temperature energy equations efficiently. Compared with the Picard method without acceleration, Anderson acceleration can reduce the number of iterations by at least half. A comparison between a Jacobian-free Newton–Krylov method, the Picard method, and the Anderson-accelerated Picard method is conducted in this paper.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Highly Active and Stable Palladium Catalysts on Novel Ceria–Alumina Supports for Efficient Oxidation of Carbon Monoxide and Hydrocarbons

Precious metal catalysts with superior low-temperature activity and excellent thermal stability are highly needed in environmental catalysis field. In this study, a novel two-step incipient wetness impregnation (T-IWI) method was developed for the fabrication of a unique and highly stable CeO 2 /Al 2 O 3 support (CA-T). Pd anchored on CA-T exhibited a much higher low-temperature catalytic activity and superior thermal stability in carbon monoxide (CO) and hydrocarbon (HC) oxidations, compared to Pd anchored on conventional CeO 2 /Al 2 O 3 (CA), which was prepared by a one-step IWI method. After aging treatment at 800 °C, the CO oxidation rate on Pd/CA-T (1.69 mmol/(g Pd s)) at 120 °C was 4.1 and 84.5 times of those on Pd/CA (0.41 mmol/(g Pd s)) and Pd/Al 2 O 3 (0.02 mmol/(g Pd s)), respectively. It was revealed that the CA-T support with well-controlled small CeO 2 particles (ca. 12 nm) possessed abundant defects for Pd anchoring, which created rich Pd-CeO 2 interfaces with strengthened interaction between Pd and CeO 2 where oxygen could be efficiently activated. This resulted in the significantly improved oxidation activity and thermal stability of Pd/CA-T catalysts. The T-IWI method developed herein can be applied as a universal approach to prepare highly stable metal oxide-alumina-based supports, which have broad application in environmental catalyst design, especially for automobile exhaust aftertreatment.

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

Silica coating of luminescent quantum dots prepared in aqueous media for cellular labeling

Graphical abstract: A facile route based on modified Stöber method was used for the synthesis of silica coated QDs (QD@SiO{sub 2}) starting from aqueously prepared CdTe/CdS QDs. The resultant QD@SiO{sub 2} exhibited a significant increase in emission efficiency compared with that of the initial QDs, along with a small size (∼5 nm in diameter), great stability and low cytotoxicity, which makes it a good candidate as robust biomarker. - Highlights: • We present a facile modified Stöber method to prepare highly luminescent QD@SiO{sub 2}. • The PL efficiency of QDs increases significantly after silica coating. • QD@SiO{sub 2} exhibits small size (∼5 nm) and great dispersibility in aqueous solution. • QD@SiO{sub 2} presents extraordinary photo and colloidal stability. • The silica shell eliminates QD cytotoxicity, providing the access of bioconjugation. - Abstract: Silica coating is an effective approach for rendering luminescent quantum dots (QDs) with water dispersibility and biocompatibility. However, it is still challenging to prepare silica-coated QDs (QD@SiO{sub 2}) with high emission efficiency, small size and great stability in favor for bioapplication. Herein, we reported a modified Stöber method for silica coating of aqueously-prepared CdTe/CdS QDs. With the coexistence of Cd{sup 2+} and thioglycolic acid (TGA), a thin silica shell was formed around QDs by the hydrolysis of tetraethyl orthosilicate (TEOS). The resultant QD@SiO{sub 2} with a small size (∼5 nm in diameter) exhibits significantly higher emission efficiencies than that of the initial QDs. Also, QD@SiO{sub 2} has extraordinary photo and colloidal stability (pH range of 5–13, 4.0 M NaCl solution). Protected by the silica shell, the cytotoxicity of QDs could be reduced. Moreover, the QD@SiO{sub 2} conjugated with folic acid (FA) presents high specific binding toward receptor-positive HeLa cells over receptor-negative A549 cells.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Mechanistic Insight into Nanoparticle Surface Adsorption by Solution NMR Spectroscopy in an Aqueous Gel

Abstract Engineering nanoparticle (NP) functions at the molecular level requires a detailed understanding of the dynamic processes occurring at the NP surface. Herein we show that a combination of dark‐state exchange saturation transfer (DEST) and relaxation dispersion (RD) NMR experiments on gel‐stabilized NP samples enables the accurate determination of the kinetics and thermodynamics of adsorption. We used the former approach to describe the interaction of cholic acid (CA) and phenol (PhOH) with ceria NPs with a diameter of approximately 200 nm. Whereas CA formed weak interactions with the NPs, PhOH was tightly bound to the NP surface. Interestingly, we found that the adsorption of PhOH proceeds via an intermediate, weakly bound state in which the small molecule has residual degrees of rotational diffusion. We believe the use of aqueous gels for stabilizing NP samples will increase the applicability of solution NMR methods to the characterization of nanomaterials.

Egner, Timothy K.↗
DOE OSTI2017

Mechanistic Insight into Nanoparticle Surface Adsorption by Solution NMR Spectroscopy in an Aqueous Gel

Engineering nanoparticle (NP) functions at the molecular level requires a detailed understanding of the dynamic processes occurring at the NP surface. Herein we show that a combination of dark-state exchange saturation transfer (DEST) and relaxation dispersion (RD) NMR experiments on gel-stabilized NP samples enables the accurate determination of the kinetics and thermodynamics of adsorption. We used the former approach to describe the interaction of cholic acid (CA) and phenol (PhOH) with ceria NPs with a diameter of approximately 200 nm. Whereas CA formed weak interactions with the NPs, PhOH was tightly bound to the NP surface. Interestingly, we found that the adsorption of PhOH proceeds via an intermediate, weakly bound state in which the small molecule has residual degrees of rotational diffusion. Here we believe the use of aqueous gels for stabilizing NP samples will increase the applicability of solution NMR methods to the characterization of nanomaterials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Design and Simulation for Pre-amplifier of ITER Radial X-ray Camera

The radial X-ray camera, which is used to measure magnetohydrodynamic phenomenon and monitor edge localised mode events, is a key diagnostic system for physics studies in the international thermonuclear experimental reactor (ITER) tokamak. Considering the special requirements of physics measurements and spatial resolution, 144 detector channels are required. The board card of the pre-amplifier is designed to improve the integration, on which 16 signal channels have been integrated. In order to suppress the noise and improve the stability of the pre-amplifier, the target impedance analysis method is applied in the design of the power supply, the trans-impedance amplifier and a two-stage active low pass filter are applied in the design. Simulation with Cadence OrCAD and ANSYS SIwave has been adopted to optimize the characteristics of the pre-amplifier. A test of the pre-amplifier shows its good performance for ITER application. After optimization of the pre-amplifier, the band width is 270 kHz, the amplification is 10{sup 7} V/A, and the noise attenuation is − 30 dB, the noise of the pre-amplifier is reduced to 10 mV (noise of the power supply is included).

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Efficiency enhancement in Si solar cell using 1D quasi-periodic antireflection coating

In order to enhance the efficiency of thin-film Si solar cell, two well-known Fibonacci and Thue–Morse sequences of 1D quasi-periodic structures have been considered to achieve a broadband (300–1100 nm) planar antireflection coating, in this article. As almost non-absorbing materials in the solar spectrum, TiO{sub 2} and SiO{sub 2} with optimized thicknesses are considered to eliminate the reflections in the front side of the solar cell. An optimized bilayer antireflection coating with thicknesses of 54.4 nm and 85.6 nm respectively for the TiO{sub 2} and SiO{sub 2} layers has been obtained. Considering material dispersion and solar power spectrum (AM1.5), maximum efficiency enhancements of 42.78%, 46.15%, and 50% have been achieved for the 3 µm thin-film Si solar cell using the FC(3,1) structure which correspond to the cells without any recombination, with bulk recombination, and with bulk and surface recombinations, respectively. The proposed quasi-periodic multilayer antireflection structures have been investigated and optimized using the TMM and FDTD methods. The electrical characteristic of the design is studied by the drift–diffusion method after extracting the electron–hole pair generation. Also, the stability of the performance of the proposed ARC against induced roughness in practice has been investigated and discussed.

14 SOLAR ENERGY↗
DOE OSTI2017

Calculations of interaction energy between certain components of large multimolecular complexes

A scheme is proposed for calculating the energies of interaction between certain components of large multimolecular systems. These energies are used to model the binding and extraction of metal ions and metal complexes in solutions. The procedure can be extended with ease to calculate the energies of interaction between any two components of an arbitrary polyatomic system. Practical application of the scheme is illustrated taking actinide binding by different sorbents in solutions as examples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Ultrasonic Detection of Delamination and Material Characterization of Thermal Barrier Coatings

This article describes ultrasonic nondestructive evaluation (NDE) to detect the changes of material properties and provide early warning of delamination in thermal barrier coating (TBC) systems. NDE tests were performed on single-crystal René N5 superalloy coupons that were coated with a commercially available MCrAlY bond coat and an air plasma sprayed 7% yttria-stabilized zirconia (YSZ) top coat deposited by Air Plasma Spray method, as well as Haynes 230 superalloy coupons coated with MCrA1Y bond coat, and an electron beam physical vapor deposit of 7% YSZ top coat. The TBC coupons were subjected to either cyclic or isothermal exposure for various lengths of time at temperatures ranging from 900 to 1100 °C. The ultrasonic measurements performed on the coupons had provided an early warning of delamination along the top coat/TGO interface before exposure time, when delamination occurred. The material's property (Young’s modulus) of the top coat was estimated using the measured wave speeds. Finite element analysis (FEA) of the ultrasonic wave propagation was conducted on a simplified TBC system to verify experimental observations. The technique developed was also demonstrated on an as-manufactured turbine blade to estimate normalized top coat thickness measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2018

High-order conservative difference scheme for a model of nonlinear dispersive equations

A high-order nonlinear conservative difference scheme method is proposed to solve a model of nonlinear dispersive equation: RLW-KdV equation. The existence of the solution was proved by the Brouwer fixed point theorem. The unconditional stability besides uniqueness of the difference scheme are also obtained. The convergence of the proposed method is proved to be fourth-order in space and second-order in time in the discrete L{sup ∞}-norm. An application on the RLW equation is discussed numerically in detail. Furthermore, interaction of solitary waves with different amplitudes are shown. The three invariants of the motion are evaluated to show the conservation properties of the system. The temporal evaluation of a Maxwellian initial pulse is then studied. At last some numerical examples are reported to confirm the theoretical results.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Effect of substitutional doping and disorder on the phase stability, magnetism, and half-metallicity of Heusler alloys

Spintronics is the fast growing field that will play a key role in optimizing power consumption, memory, and processing capabilities of nanoelectronic devices. Heusler alloys are potential candidates for application in spintronics due to their room temperature (RT) half-metallicity, high Curie temperature, low lattice mismatch with most substrates, and strong control on electronic density of states at Fermi level. In this work, we investigate the effect of substitutional doping and disorder on the half-metallicity, phase stability, and magnetism of Heusler alloys using density functional theory methods. Our study shows that electronic and magnetic properties of half/full-Heusler alloys can be tuned by changing electron-count through controlled variation of chemical compositions of alloying elements. We provide a detailed discussion on the effect of substitutional doping and disorder on the tunability of half-metallic nature of Co 2 MnX and NiMnX based Heusler alloys, where X represents group 13–16 and period 3–6 elements of the periodic table. Based on the idea of electron count and disorder, we predicted a possible existence of thermodynamically stable half-metallic multicomponent bismuthides, for example, (CuNi 3 )Mn 4 Bi 4 and (ZnNi 7 )Mn 8 Bi 8 , through substitution doping at Ni site by specific Cu and Zn composition in half-Heusler NiMnBi. We believe that the design guide based on electron-counts presented for half-metals will play a key role in electronic-structure engineering of novel Heusler alloys for spintronic application, which will accelerate the development and synthesis of novel materials.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Carbon dioxide integration into alkali aluminosilicate cement particles for achievement of improved properties

Alkali aluminosilicate cement developed using ground granulated blast furnace slag was produced mechanochemically in the presence of lime and sodium hydroxide. Processing of this cement in a carbon dioxide environment led to the incorporation of carbon dioxide into the resultant hydraulic cement as metastable carbonate complexes. The hydration reactions of cement were complemented with formation of crystalline carbonates; the resultant hydrates and carbonates made synergistic contributions towards the binding effects and stability of the inorganic binder. Analytical chemistry and physical test methods were performed on cements and their hydrates in order to understand the form of carbon dioxide in their corresponding structures. Here the test results indicated that carbon dioxide was integrated into the cement particles in metastable form, which formed carbonate crystallites integrated with the amorphous hydrates in the course of hydration of cement. This phenomenon led to significant improvements in the mechanical properties of the resulting binder.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Sharp front tracking with geometric interface reconstruction

Here, this paper presents a novel sharp front-tracking method designed to address limitations in classical front-tracking approaches, specifically their reliance on smooth interpolation kernels and extended stencils for coupling the front and fluid mesh. In contrast, the proposed method employs exclusively sharp, localized interpolation and spreading kernels, restricting the coupling to the interfacial fluid cells–those containing the interface/front. This localized coupling is achieved by integrating a divergence-preserving velocity interpolation method with a piecewise parabolic interface calculation (PPIC) and a polyhedron intersection algorithm to compute the indicator function and local interface curvature. Surface tension is computed using the Continuum Surface Force (CSF) method, maintaining consistency with the sharp representation. Additionally, we propose an efficient local roughness smoothing implementation to account for surface mesh undulations, which is easily applicable to any triangulated surface mesh. Building on our previous work, the primary innovation of this study lies in the localization of the coupling for both the indicator function and surface tension calculations. By reducing the interface thickness on the fluid mesh to a single cell, as opposed to the 4–5 cell spans typical in classical methods, the proposed sharp front-tracking method achieves a highly localized and accurate representation of the interface. This sharper representation mitigates parasitic currents and improves force balancing, making it particularly suitable for scenarios where the interface plays a critical role, such as microfluidics, fluid-fluid interactions, and fluid-structure interactions. The proposed method is comprehensively validated and tested on canonical interfacial flow problems, including stationary and translating Laplace equilibria, oscillating droplets, and rising bubbles. The presented results demonstrate that the sharp front-tracking method significantly outperforms the classical approach in terms of accuracy, stability, and computational efficiency. Notably, parasitic currents are reduced by approximately two orders of magnitude and stable results are obtained for parameter ranges where classical front tracking fails to converge.

42 ENGINEERING↗
DOE OSTI2014

Co(II)-doped MOF-5 nano/microcrystals: Solvatochromic behaviour, sensing solvent molecules and gas sorption property

Co(II)-doped MOF-5 nano/microcrystals with controllable morphology and size were successfully obtained by solvothermal method. The products were characterized by powder X-ray diffraction (PXRD), energy dispersive spectrometry (EDS), field emission scanning electron microscopy (FESEM), thermogravimetric analysis (TGA), inductively coupled plasma optical emission spectrometer (ICP-OES), elemental analysis, UV–vis and infrared (IR) spectroscopy. The factors influencing the crystal morphology and size were investigated. The gas sorption measurements reveal that highly crystalline particles have large Langmuir surface area. It was found that the Co(II)-doped MOF-5 shows enhanced hydrostability and the sorption profiles of the Co(II)-doped MOF-5 nano/microcrystals are dependent on the morphology and size of the particles. Porous Co(II)-doped MOF-5 is stable upon the removal of guest molecules and exhibits different colour with accommodating different solvent molecule, which means that it can act as solvatochromic sensing materials for recognition of solvent molecules. - Graphical abstract: Co(II)-doped MOF-5 nano/microcrystals with different shapes and sizes were synthesized by a facile hydrothermal method, which not only enhance gas sorption properties and structural stability of MOFs towards moisture, but also act as new sensing materials for sensing small molecules. - Highlights: • Co(II)-doped MOF-5 nano/microcrystals with controllable morphology and size were obtained. • Co(II)-doped MOF-5 nano/microcrystals enhance the structural stability towards moisture. • Co(II)-doped MOF-5 can act as new sensing material for sensing small molecules.

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

Effects of thermal aging and ionizing radiation on sPVC and aromatic polyether urethane used to store nuclear materials

In this work, we tested the degradation of two polymeric materials under conditions routinely encountered in nuclear applications. Polymers in the form of plastic bags are commonly used along with metal containers to store and transport nuclear materials. The role of the bag, also known as bag-out bag, is to prevent contamination in case the metal containers are breached. Polymeric materials of interest are sPVC and aromatic polyether urethane (APU-ether), which in this study were exposed to alpha, gamma and thermal conditions. These conditions were specifically chosen to simulate the harsh environments normally encountered in the storage of nuclear materials. The physical, chemical and mechanical properties of these materials were investigated by a series of characterization methods before and after exposures. Our results highlight the superior stability of APU-ether under thermal aging and ionizing radiation and provide new insights into the durability of polymeric materials used in nuclear applications. In conclusion, these findings will serve as the foundation for a rational selection of new bag-out bag materials to be considered in the nuclear industry.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Reaction mechanism studies towards effective fabrication of lithium-rich anti-perovskites Li 3 OX (X=Cl, Br)

Lithium-rich Anti-perovskite (LiRAP), with general formula Li 3 OX (X = Cl, Br, I), and recently reported as superionic conductors with 3-dimensional Li + migrating channels, is emerging as a promising candidate for solid electrolyte of all-solid-state LIBs. But, it is still difficult to fabricate pure LiRAP due to the difficulty of the phase formation and moisture-sensitive nature of the products. In this work, we thoroughly studied the formation mechanism of Li 3 OCl and Li 3 OBr in various solid state reaction routes. We developed different experimental strategies in order to improve the syntheses, in purposes of improved phase stability and large-scale production of LiRAP. One feasible method is to use strongly reductive agents Li metal or LiH to eliminate OH species. The results show that LiH is more effective than Li metal because of negatively charged H - and uniform reaction. The other well-established method is using Li 2 O and LiX mixture as reagents to preventing OH phase at the beginning, and using protected ball milling to make fine powders and hence active the reaction. Finally, IR spectroscopy, thermal analyses and first-principle calculation were performed to give indications on the reaction pathway.

25 ENERGY STORAGE↗
DOE OSTI2019

Single Crystal Growth of Relaxor Ferroelectric Ba 2 PrFeNb 4 O 15 by the Optical Floating Zone Method

Uniaxial tungsten bronzes have received increasing interest because of their potential application as lead-free ferroelectrics as well as their flexibility-via chemical substitution. Here we demonstrate growth of single crystals of one such material, Ba 2 PrFeNb 4 O 15 , which possesses the tetragonal tungsten bronze structure, by the optical floating zone method. The challenge of this growth is to control the stability of the molten zone which allows the growth to persist for a long enough time to achieve large volume single crystals. Our work reveals that the use of a slight overpressure of air allows the molten zone to be maintained up to 7 h at a traveling speed of 4 mm/h. The obtained crystals were studied using high-resolution single crystal scattering, powder X-ray diffraction, and dielectric measurements. We find that Ba 2 PrFeNb 4 O 15 possesses a rather complex average structure with a monoclinic symmetry in a P 112/ m space group and unit cell parameters of a = 12.49188(8) Å, b = 12.49232(8) Å, c = 3.92863(1) Å, and γ = 90.056 °, with an additional incommensurate superstructural modulation superimposed. The temperature dependence of dielectric properties has been investigated by comparing as-grown, O 2 -annealed, and Ar-annealed samples. A broad relaxation dielectric peak is observed around 150 K for the O 2 -annealed sample, indicating a typical relaxor behavior below 150 K. A larger dielectric permittivity (ε' ≈ 1300) than those of corresponding ceramics (up to ε' ≈ 200) is found in the oxygen annealed crystals. In conclusion, we suggest that as-grown single crystals are oxygen deficient and that the oxygen vacancies can be eliminated by an oxygen annealing treatment.

36 MATERIALS SCIENCE↗