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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 1,765 records · Page 98
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Hydrothermal stability of SAPO-34 for refrigeration and air conditioning applications

Graphical abstract: The SAPO-34 was synthesized by a hydrothermal method using diethylamine as a template. Water adsorption strength on SAPO-34 is between that on 13X and A type silica gel. During 100–400 Pa, the water uptake on SAPO-34 increases sensitively to pressure, and equilibrium water uptake reaches 0.35 kg/kg, 25% higher than 13X. SAPO-34 shows no significant reduced cyclic water uptake over 60 cycles. Most of the initial SAPO-34 phase is restored, while the regular cubic-like morphology is well maintained, and the specific surface area only decreases by 8.6%. - Highlights: • Water adsorption strength on SAPO-34 is between that on 13X and A type silica gel. During 100–400 Pa, the water uptake on SAPO-34 increases sensitively to pressure, and equilibrium water uptake reaches 0.35 kg/kg, 25% higher than 13X. • SAPO-34 with diethylamine as the template shows no significant reduced cyclic water uptake over 60 cycles, and most of the initial SAPO-34 phase is well maintained. • SAPO-34 has an excellent adsorption performance and a good hydrothermal stability, thus is promising for application in adsorption refrigeration. - Abstract: Hydrothermal stability is one of the crucial factors in applying SAPO-34 molecular sieve to adsorption refrigration. The SAPO-34 was synthesized by a hydrothermal method using diethylamine as a template. Both a vacuum gravimetric method and an intelligent gravimetric analyzer were applied to analyze the water adsorption performance of SAPO-34. Cyclic hydrothermal performance was determined on the modified simulation adsorption refrigeration test rig. Crystal phase, morphology, and porosity of SAPO-34 were characterized by X-ray diffraction, scanning electron microscopy, and N{sub 2} sorption, respectively. The results show that, water adsorption strength on SAPO-34 is between that on 13X and A type silica gel. During 100–400 Pa, the water uptake on SAPO-34 increases sensitively to pressure, and equilibrium water uptake reaches 0.35 kg/kg, 25% higher than 13X. SAPO-34 shows no significant reduced cyclic water uptake over 60 cycles. Most of the initial SAPO-34 phase is restored, while the regular cubic-like morphology is well maintained, and the specific surface area only decreases by 8.6%.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Tuning the morphology, stability and photocatalytic activity of TiO{sub 2} nanocrystal colloids by tungsten doping

Graphical abstract: - Highlights: • W{sup 6+}-doped TiO{sub 2} nanocrystal colloids were prepared by hydrothermal methods. • The properties of TiO{sub 2} nanocrystal colloids can be tuned by tungsten doping. • W{sup 6+}-doped TiO{sub 2} nanocrystal colloids show higher stability and dispersity. • W{sup 6+}-doped TiO{sub 2} nanocrystal colloids show higher photocatalytic activity. - Abstract: The effects of tungsten doping on the morphology, stability and photocatalytic activity of TiO{sub 2} nanocrystal colloids were investigated. The nanostructure, chemical state of Ti, W, O, and the properties of tungsten doped TiO{sub 2} samples were investigated carefully by TEM, XRD, XPS, UV–vis, PL and photocatalytic degradation experiments. And the structure–activity relationship was discussed according to the analysis and measurement results. The analysis results reveal that the morphology, zeta potential and photocatalytic activity of TiO{sub 2} nanocrystals can be easily tuned by changing the tungsten doping concentration. The tungsten doped TiO{sub 2} colloid combines the characters of high dispersity and high photocatalytic activity.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Flame aerosol synthesis of hollow alumina nanoshells for application in thermal insulation

Commercial implementation of hollow nanoshell materials is often limited by difficult scale-up and high cost. Here we present a scalable, continuous, and potentially low-cost route to hollow nanostructured materials using a High Temperature Reducing Jet flame aerosol reactor. The key advantage of this process over traditional flame aerosol synthesis methods is separation of flame chemistry and particle formation, which allows production of hollow nanoshells from an aqueous salt solution without any template or surfactant. We produced amorphous hollow alumina with an average diameter of 181 nm and shell thickness below 10 nm, and demonstrated the generality of the method by also producing hollow SiO 2 , ZrO 2 , Ga 2 O 3 , and Co 2 O 3 . We characterized the morphology, phase transition, thermal stability, and thermal conductivity of the flame-made hollow alumina by electron microscopy, x-ray diffraction, and thermal analysis methods. As a prototypical application, we incorporated hollow alumina into thermal insulation, combining it with common fiberglass insulation to reduce the thermal conductivity by 30% relative to pure fiberglass, to 0.028 W m -1 K -1 while maintaining robust fire-resistance and elasticity.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Regularized Finite Element Formulations for Shear Band Instabilities in Metals

In my research I have addressed several fundamental issues of dynamic fracture: 1. established the role of heat conduction as a natural regularizing mechanism in shearband problems (i.e. using the correct physics for this problem), 2. developed a unified model to incorporate fracture through a modified phase field formulation, 3. developed stability analysis tools to determine the onset of localization, 4. developed discretization methods and solvers to solve this problem (on parallel computers) that lead to mesh insensitive results and fast convergence. For such difficult problems, the physics and numerics are strongly coupled. To accurately model the physics, one must develop reliable numerics but reliable numerics depends on correct description of the physics. To this end, we have already made significant progress in the field showing that a fully-coupled implicit solution with heat conduction is the key to obtain reliable results for shear bands (see the next sections for more details). This research fits well within the mission of DOE ASCR program on all aspects: from governing equations to discretization to solvers to parallel computers to applications problems. It also relies on the computational tools developed through the SciDAC institutes FASTMath and SDAV, such as PETSc (and SLEPc), ParaView, Trilinos and Masquite.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Assessing hafnium on hafnia as an oxygen getter

Hafnium dioxide or hafnia is a wide band gap dielectric used in a range of electronic applications from field effect transistors to resistive memory. In many of these applications, it is important to maintain control over oxygen stoichiometry, which can be realized in practice by using a metal layer, specifically hafnium, to getter oxygen from the adjacent dielectric. In this paper, we employ density functional theory to study the thermodynamic stability of an interface between (100)-oriented monoclinic hafnia and hafnium metal. The nudged elastic band method is used to calculate the energy barrier for migration of oxygen from the oxide to the metal. Our investigation shows that the presence of hafnium lowers the formation energy of oxygen vacancies in hafnia, but more importantly the oxidation of hafnium through the migration of oxygen from hafnia is favored energetically.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Synthesis, thermal stability, and photocatalytic activity of nanocrystalline titanium carbide

Highlights: {yields} The synthesized temperature is lower than some conventional methods. {yields} These raw materials are safe; all manipulations are rather safe and convenient. {yields} The product exhibits photocatalytic activity in degradation of Rhodamine-B. -- Abstract: Titanium carbide (TiC) was prepared via one simple route by the reaction of metallic magnesium powders with titanium dioxide (TiO{sub 2}) and potassium acetate (CH{sub 3}COOK) in an autoclave at 600 {sup o}C and 8 h. Phase structure and morphology were characterized by X-ray powder diffraction (XRD) and Scanning electron microscopy (SEM). The results indicated that the product was cubic TiC, which consisted of particles with an average size of about 100 nm in diameter. The product was also studied by the thermogravimetric analysis (TGA) and its photocatalysis. It had good thermal stability and oxidation resistance below 350 {sup o}C in air. In addition, we discovered that the cubic TiC powders exhibited photocatalytic activity in degradation of Rhodamine-B (RhB) under 500 W mercury lamp light irradiation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Renewable Integration in Hybrid ac-dc Systems using Multi-port Autonomous Reconfigurable Solar power plant (MARS)

To increase inertia and improve primary frequency response of future grids, grid-forming inverters connecting PV to grid and energy storage systems (ESSs) are likely to play an important role. Moreover, high-voltage direct current (HVdc) links will also be an enabler to transfer remote PV generation and for improved grid stability. That is, with increased penetration of PV, discrete development of PV and ESS connecting to transmission ac grid and HVdc links is one of the solutions for stable operation of grid. Here, an integrated concept for integration of PV and ESS to transmission ac grid and HVdc links is proposed that is named as multi-port autonomous reconfigurable solar power plant (MARS). The proposed integrated development reduces the cost associated with respect to discrete development of PV-ESS systems connecting to transmission ac grid and HVdc links. The integrated development incorporates advanced control methods to provide inertial and primary frequency response, reactive power support, and transient stability to manage PV and ESS resources. In this paper, high-fidelity switched system model of the integrated system and grids are developed and detailed simulation results are provided to showcase the stable operation of the integrated system and provision of grid support functions.

14 SOLAR ENERGY↗
DOE OSTI2012

Tuning the Physicochemical Properties of Diverse Phenolic Ionic Liquids for Equimolar CO2 Capture by the Substituent on the Anion

Phenolic ionic liquids for the efficient and reversible capture of CO{sub 2} were designed and prepared from phosphonium hydroxide and substituted phenols. The electron-withdrawing or electron-donating ability, position, and number of the substituents on the anion of these ionic liquids were correlated with the physicochemical properties of the ionic liquids. The results show that the stability, viscosity, and CO{sub 2}-capturing ability of these ionic liquids were significantly affected by the substituents. Furthermore, the relationship between the decomposition temperature, the CO{sub 2}-absorption capacity, and the basicity of these ionic liquids was quantitatively correlated and further rationalized by theoretical calculation. Indeed, these ionic liquids showed good stability, high absorption capacity, and low absorption enthalpy for CO{sub 2} capture. This method, which tunes the physicochemical properties by making use of substituent effects in the anion of the ionic liquid, is important for the design of highly efficient and reversible methods for CO{sub 2}-capture. This CO{sub 2} capture process using diverse phenolic ionic liquids is a promising potential method for CO{sub 2} absorption with both high absorption capacity and good reversibility.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

A simple chemical method for deposition of electrochromic Prussian blue thin films

Highlights: Black-Right-Pointing-Pointer Prussian blue thin films were prepared by a simple chemical deposition method. Black-Right-Pointing-Pointer The films can be easily prepared from aqueous solution of Fe{sub 2}(SO{sub 4}){sub 3} and K{sub 4}[Fe(CN){sub 6}]. Black-Right-Pointing-Pointer The films show good electrochromic properties. Black-Right-Pointing-Pointer They change from deep blue color into green, and then back to blue and colorless. Black-Right-Pointing-Pointer The PB thin films exhibit stability and excellent reversibility. -- Abstract: This paper is about a recently developed new chemical method for deposition of Prussian blue thin films. The films are easily prepared by successive immersion of the substrates into an acidic aqueous solution of Fe{sub 2}(SO{sub 4}){sub 3} and K{sub 4}[Fe(CN){sub 6}]. It is calculated of the results from AFM analysis that the growth in the film thickness by one immersion cycle corresponds to an average increase of 6 nm. The characterization of the films with X-ray diffraction, SEM-EDS analysis and FTIR spectroscopy shows that the deposited material is amorphous hydrated Fe{sub 4}[Fe(CN){sub 6}]{sub 3}. The electrochromic properties are characterized by cyclic voltammetry and VIS spectrophotometry. The PB thin films exhibit stability and excellent reversibility, which make these films favorable for electrochromic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2018

The role of tungsten phases formation during tungsten metal powder consolidation by FAST: Implications for high-temperature applications

Highlights: • Lowering the sintering temperature of W to 2173 K by using FAST. • Application of electron microscopy for microstructure characterisation. • W{sub 2}C shell formation due to C difussion from graphite tooling. • Identification of co-formed secondary phase, WO{sub 2}. • Influence of WO{sub 2} on high-thermal applications. - Abstract: Tungsten is a candidate material for the demonstration fusion power plant DEMO. To ensure high density and structural stability, Field-Assisted Sintering Technique (FAST) is proposed as a consolidation method. This study discusses the formation of phases during sintering of tungsten by the FAST. Scanning electron microscopy, X-ray diffraction and transmission electron microscopy were used to evaluate the microstructure in tungsten-based materials. The results of microscopic examinations revealed the in-situ formation of tungsten oxide and a formation of tungsten carbide shell around tungsten core. Tungsten carbide-rich shell is formed due to the carbon diffusion from the graphite die used in the FAST into tungsten at high temperatures. In contrast to easy removal of tungsten carbide shell by mechanical grinding, the formation of tungsten oxide in the W-matrix can influence the performance of such material when used as plasma-facing material in the fusion reactor. High-temperature experiments at 1873 K showed that tungsten-oxide phase starts to decompose, which results in material degradation and formation of voids and surface blisters.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Optimal subinterval selection approach for power system transient stability simulation

Power system transient stability analysis requires an appropriate integration time step to avoid numerical instability as well as to reduce computational demands. For fast system dynamics, which vary more rapidly than what the time step covers, a fraction of the time step, called a subinterval, is used. However, the optimal value of this subinterval is not easily determined because the analysis of the system dynamics might be required. This selection is usually made from engineering experiences, and perhaps trial and error. This paper proposes an optimal subinterval selection approach for power system transient stability analysis, which is based on modal analysis using a single machine infinite bus (SMIB) system. Fast system dynamics are identified with the modal analysis and the SMIB system is used focusing on fast local modes. An appropriate subinterval time step from the proposed approach can reduce computational burden and achieve accurate simulation responses as well. As a result, the performance of the proposed method is demonstrated with the GSO 37-bus system.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2014

Density functional theory calculations of stability and diffusion mechanisms of impurity atoms in Ge crystals

Ge-based substrates are being developed for applications in advanced nano-electronic devices because of their higher intrinsic carrier mobility than Si. The stability and diffusion mechanism of impurity atoms in Ge are not well known in contrast to those of Si. Systematic studies of the stable sites of 2nd to 6th row element impurity atoms in Ge crystal were undertaken with density functional theory (DFT) and compared with those in Si crystal. It was found that most of the impurity atoms in Ge were stable at substitutional sites, while transition metals in Si were stable at interstitial sites and the other impurity atoms in Si were stable at substitutional sites. Furthermore, DFT calculations were carried out to clarify the mechanism responsible for the diffusion of impurity atoms in Ge crystals. The diffusion mechanism for 3d transition metals in Ge was found to be an interstitial-substitutional diffusion mechanism, while in Si this was an interstitial diffusion mechanism. The diffusion barriers in the proposed diffusion mechanisms in Ge and Si were quantitatively verified by comparing them to the experimental values in the literature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

Real Power and Reactive Power Control of a Three-Phase Single-Stage-PV System and PV voltage Stability

Grid-connected photovoltaic (PV) systems with power electronic interfaces can provide both real and reactive power to meet power system needs with appropriate control algorithms. This paper presents the control algorithm design for a three-phase single-stage grid-connected PV inverter to achieve either maximum power point tracking (MPPT) or a certain amount of real power injection, as well as the voltage/var control. The switching between MPPT control mode and a certain amount of real power control mode is automatic and seamless. Without the DC-to-DC booster stage, PV DC voltage stability is an important issue in the control design especially when the PV inverter is operating at maximum power point (MPP) with voltage/var control. The PV DC voltage collapse phenomenon and its reason are discussed. The method based on dynamic correction of the PV inverter output is proposed to ensure PV DC voltage stability. Simulation results of the single-stage PV system during system disturbances and fast solar irradiation changes confirm that the proposed control algorithm for single-stage PV inverters can provide appropriate real and reactive power services and ensure PV DC voltage stability during dynamic system operation and atmospheric conditions.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2015

Leapfrogging of multiple coaxial viscous vortex rings

A recent theoretical study [Borisov, Kilin, and Mamaev, “The dynamics of vortex rings: Leapfrogging, choreographies and the stability problem,” Regular Chaotic Dyn. 18, 33 (2013); Borisov et al., “The dynamics of vortex rings: Leapfrogging in an ideal and viscous fluid,” Fluid Dyn. Res. 46, 031415 (2014)] shows that when three coaxial vortex rings travel in the same direction in an incompressible ideal fluid, each of the vortex rings alternately slips through (or leapfrogs) the other two ahead. Here, we use a lattice Boltzmann method to simulate viscous vortex rings with an identical initial circulation, radius, and separation distance with the aim of studying how viscous effect influences the outcomes of the leapfrogging process. For the case of two identical vortex rings, our computation shows that leapfrogging can be achieved only under certain favorable conditions, which depend on Reynolds number, vortex core size, and initial separation distance between the two rings. For the case of three coaxial vortex rings, the result differs from the inviscid model and shows that the second vortex ring always slips through the leading ring first, followed by the third ring slipping through the other two ahead. A simple physical model is proposed to explain the observed behavior.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Layered double hydroxide/polyethylene terephthalate nanocomposites. Influence of the intercalated LDH anion and the type of polymerization heating method

Conventional and microwave heating routes have been used to prepare PET-LDH (polyethylene terephthalate-layered double hydroxide) composites with 1-10 wt% LDH by in situ polymerization. To enhance the compatibility between PET and the LDH, terephthalate or dodecyl sulphate had been previously intercalated in the LDH. PXRD and TEM were used to detect the degree of dispersion of the filler and the type of the polymeric composites obtained, and FTIR spectroscopy confirmed that the polymerization process had taken place. The thermal stability of these composites, as studied by thermogravimetric analysis, was enhanced when the microwave heating method was applied. Dodecyl sulphate was more effective than terephthalate to exfoliate the samples, which only occurred for the terephthalate ones under microwave irradiation. - Graphical abstract: Conventional and microwave heating routes were used to prepare PET-LDH (polyethylene terephthalate-layered double hydroxide) composites with 1-10 wt% LDH by in situ polymerization. To enhance the compatibility between PET and the LDH, terephthalate or dodecyl sulphate was previously intercalated into the LDH. The microwave process improves the dispersion and the thermal stability of nanocomposites due to the interaction of the microwave radiation and the dipolar properties of EG and the homogeneous heating. Highlights: > LDH-PET compatibility is enhanced by preintercalation of organic anions. > Dodecylsulphate performance is much better than that of terephthalate. > Microwave heating improves the thermal stability of the composites. > Microwave heating improves as well the dispersion of the inorganic phase.

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

A high-stability non-contact dilatometer for low-amplitude temperature-modulated measurements

Temperature modulated thermophysical measurements can deliver valuable insights into the phase transformation behavior of many different materials. While especially for non-metallic systems at low temperatures numerous powerful methods exist, no high-temperature device suitable for modulated measurements of bulk metallic alloy samples is available for routine use. In this work a dilatometer for temperature modulated isothermal and non-isothermal measurements in the temperature range from room temperature to 1300 K is presented. The length measuring system is based on a two-beam Michelson laser interferometer with an incremental resolution of 20 pm. The non-contact measurement principle allows for resolving sinusoidal length change signals with amplitudes in the sub-500 nm range and physically decouples the length measuring system from the temperature modulation and heating control. To demonstrate the low-amplitude capabilities, results for the thermal expansion of nickel for two different modulation frequencies are presented. These results prove that the novel method can be used to routinely resolve length-change signals of metallic samples with temperature amplitudes well below 1 K. This high resolution in combination with the non-contact measurement principle significantly extends the application range of modulated dilatometry towards high-stability phase transformation measurements on complex alloys.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Advancing Sodium-Ion Battery Cathodes: A Low-Cost, Eco-Friendly Mechanofusion Route from TiO 2 Coating to Ti 4+ Doping

Layered oxide battery cathodes often require extra stabilization strategies, such as surface coating or doping, to mitigate side reactions and enhance longevity. Conventional methods such as aqueous deposition and atomic layer deposition are costly and environmentally unfriendly and even damage the original structure, especially for air-sensitive sodium-ion battery (SIB) cathodes. Herein, we introduce an all-dry mechanofusion technique that modifies hydroxide precursors with TiO 2 coating before sintering with a sodium source. Using advanced characterizations including X-ray diffraction, neutron diffraction, and solid-state nuclear magnetic resonance for structural insights, X-ray absorption spectroscopy to study metal valence states, and transmission X-ray microscopy for nanoscale visualization of nickel oxidation states, we verified that postsintering transforms TiO 2 surface coating into Ti doping, leading to improved Ni-oxidation homogeneity, modified charge compensation, and enhanced thermal stability. Electrochemical tests reveal superior performance in capacity retention, rate capability, and air stability for these modified cathodes, with pouch cells maintaining over 85% capacity after 650 cycles. This method presents a sustainable, cost-effective route for advanced SIB cathode development.

36 MATERIALS SCIENCE↗
DOE OSTI2016

A quantitative analysis of weak intermolecular interactions & quantum chemical calculations (DFT) of novel chalcone derivatives

The novel chalcone derivatives have widespread applications in material science and medicinal industries. The density functional theory (DFT) is used to optimized the molecular structure of the three chalcone derivatives (M-I, II, III). The observed discrepancies between the theoretical and experimental (X-ray data) results attributed to different environments of the molecules, the experimental values are of the molecule in solid state there by subjected to the intermolecular forces, like non-bonded hydrogen bond interactions, where as isolated state in gas phase for theoretical studies. The lattice energy of all the molecules have been calculated using PIXELC module in Coulomb –London –Pauli (CLP) package and is partitioned into corresponding coulombic, polarization, dispersion and repulsion contributions. Lattice energy data confirm and strengthen the finding of the X-ray results that the weak but significant intermolecular interactions like C-H…O, Π- Π and C-H… Π plays an important role in the stabilization of crystal packing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗