Search NASA⌕ Search

SEARCH · Search NASA

Results for “stabilization method”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,585 records · Page 88
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Lithiophilic 3D Porous CuZn Current Collector for Stable Lithium Metal Batteries

Lithium (Li) dendrites formed from nonuniform Li deposition limit potential uses of Li metal as an anode material. Here, we report a lithiophilic 3D porous CuZn current collector that mitigates dendrite formation and realizes the high stability of Li anodes. As opposed to the common metal current collector of copper (Cu), calculations and in situ experiments demonstrate that copper zinc (CuZn) alloys found in commercially available brass are lithiophilic and promote uniform Li deposition. Facile dealloying methods are applied to provide sufficient Li deposition and volume expansion space in brass sheets. Residual CuZn alloys in the framework are found to induce uniform Li deposition and stabilize Li dendrite growth. The optimal current collector (2h-3D CuZn) runs smoothly over 220 cycles at 0.5 mA cm –2 with improved Coulombic efficiencies at high current density. Lastly, this demonstrates an economic and facile CuZn preparation method that unlocks the full potential of Li anodes and provides new Li battery stabilization approaches.

25 ENERGY STORAGE↗
DOE OSTI2015

Wavefunction stability analysis without analytical electronic Hessians: application to orbital-optimised second-order Møller–Plesset theory and VV10-containing density functionals

Wavefunction stability analysis is commonly applied to converged self-consistent field (SCF) solutions to verify whether the electronic energy is a local minimum with respect to second-order variations in the orbitals. By iterative diagonalisation, the procedure calculates the lowest eigenvalue of the stability matrix or electronic Hessian. However, analytical expressions for the electronic Hessian are unavailable for most advanced post-Hartree-Fock (HF) wave function methods and even some Kohn-Sham (KS) density functionals. To address such cases, here we formulate the Hessian-vector product within the iterative diagonalisation procedure as a finite difference of the electronic gradient with respect to orbital perturbations in the direction of the vector. As a model application, following the lowest eigenvalue of the orbital-optimised second-order Møller-Plesset perturbation theory (OOMP2) Hessian during H 2 dissociation reveals the surprising stability of the spin-restricted solution at all separations, with a second independent unrestricted solution. We show that a single stable solution can be recovered by using the regularised OOMP2 method (δ-OOMP2), which contains a level shift. Internal and external stability analyses are also performed for SCF solutions of a recently developed range-separated hybrid density functional, ωB97X-V, for which the analytical Hessian is not yet available due to the complexity of its long-range non-local VV10 correlation functional.

Brueckner orbitals↗
DOE OSTI2019

Implementation of the Crank‐Nicolson Douglas‐Gunn finite‐difference time domain with complex frequency‐shifted perfectly matched layer for modeling unbounded isotropic dispersive media in two dimensions

Abstract To model open‐domain problems with Drude, Lorentz, and Debye media, the complex frequency‐shifted perfectly matched layer (CFS‐PML) is adopted to truncate the Crank‐Nicolson Douglas‐Gunn finite‐difference time‐domain (CNDG‐FDTD) region. The auxiliary differential equation (ADE) and the bilinear Z ‐transform methods are incorporated separately into the implementations of CNDG‐CFS‐PML formulations, while the ADE, piecewise linear recursive convolution (RC), and trapezoidal RC methods are utilized to model dispersive media. The proposed formulations can not only circumvent the stability condition, but also have the advantages of the CFS‐PML in attenuating the evanescent waves and reducing the late‐time reflection. Three numerical examples have been carried out to validate these formulations. The simulation results show that the proposed CNDG‐CFS‐PML algorithm is efficient in absorbing performance and saving more computational time compared with the conventional FDTD method, which leads to extensive applicability and acts as a very good prospect.

Shi, Xue‐Yang↗
DOE OSTI2019

Ion-Conductive, Viscosity-Tunable Hexagonal Boron Nitride Nanosheet Inks

Liquid-phase exfoliation of layered solids holds promise for the scalable production of 2D nanosheets. When combined with suitable solvents and stabilizing polymers, the rheology of the resulting nanosheet dispersions can be tuned for a variety of additive manufacturing methods. While significant progress is made in the development of electrically conductive nanosheet inks, minimal effort is applied to ion-conductive nanosheet inks despite their central role in energy storage applications. In this work, the formulation of viscosity-tunable hexagonal boron nitride (hBN) inks compatible with a wide range of printing methods that span the spectrum from low-viscosity inkjet printing to high-viscosity blade coating is demonstrated. The inks are prepared by liquid-phase exfoliation with ethyl cellulose as the polymer dispersant and stabilizer. Thermal annealing of the printed structures volatilizes the polymer, resulting in a porous microstructure and the formation of a nanoscale carbonaceous coating on the hBN nanosheets, which promotes high wettability to battery electrolytes. The final result is a printed hBN nanosheet film that possesses high ionic conductivity, chemical and thermal stability, and electrically insulating character, which are ideal characteristics for printable battery components such as separators. Indeed, lithium-ion battery cells based on printed hBN separators reveal enhanced electrochemical performance that exceeds commercial polymer separators.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Radiation Tolerant Interfaces: Influence of Local Stoichiometry at the Misfit Dislocation on Radiation Damage Resistance of Metal/Oxide Interfaces

To understand how variations in interface properties such as misfit-dislocation density and local chemistry affect radiation-induced defect absorption and recombination, we have explored a model system of CrxV1-x alloy epitaxial films deposited on MgO single crystals. By controlling film composition, the lattice mismatch with MgO was adjusted so that the misfit-dislocation density varies at the interface. These interfaces were exposed to irradiation and in situ results show that the film with a semi-coherent interface (Cr) withstands irradiation while V film, which has similar semi-coherent interface like Cr, showed the largest damage. Theoretical calculations indicate that, unlike at metal/metal interfaces, the misfit dislocation density does not dominate radiation damage tolerance at metal/oxide interfaces. Rather, the stoichiometry, and the precise location of the misfit-dislocation density relative to the interface, drives defect behavior. Together, these results demonstrate the sensitivity of defect recombination to interfacial chemistry and provide new avenues for engineering radiation-tolerant nanomaterials.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Zr‐Porphyrin Metal–Organic Framework as nanoreactor for boosting the formation of hydrogen clathrates

Abstract We report the first experimental evidence for rapid formation of hydrogen clathrates under mild pressure and temperature conditions within the cavities of a zirconium‐metalloporphyrin framework, specifically PCN‐222. PCN‐222 has been selected for its 1D mesoporous channels, high water‐stability, and proper hydrophilic behavior. Firstly, we optimize a microwave (MW)‐assisted method for the synthesis of nanosized PCN‐222 particles with precise structure control (exceptional homogeneity in morphology and crystalline phase purity), taking advantage of MW in terms of rapid/homogeneous heating, time and energy savings, as well as potential scalability of the synthetic method. Second, we explore the relevance of the large mesoporous 1D open channels within the PCN‐222 to promote the nucleation and growth of confined hydrogen clathrates. Experimental results show that PCN‐222 drives the nucleation process at a lower pressure than the bulk system (1.35 kbar vs 2 kbar), with fast kinetics (minutes), using pure water, and with a nearly complete water‐to‐hydrate conversion. Unfortunately, PCN‐222 cannot withstand these high pressures, which lead to a significant alteration of the mesoporous structure while the microporous network remains mainly unchanged.

Carrillo‐Carrión, Carolina↗
DOE OSTI2024

Zr‐Porphyrin Metal–Organic Framework as nanoreactor for boosting the formation of hydrogen clathrates

Abstract We report the first experimental evidence for rapid formation of hydrogen clathrates under mild pressure and temperature conditions within the cavities of a zirconium‐metalloporphyrin framework, specifically PCN‐222. PCN‐222 has been selected for its 1D mesoporous channels, high water‐stability, and proper hydrophilic behavior. Firstly, we optimize a microwave (MW)‐assisted method for the synthesis of nanosized PCN‐222 particles with precise structure control (exceptional homogeneity in morphology and crystalline phase purity), taking advantage of MW in terms of rapid/homogeneous heating, time and energy savings, as well as potential scalability of the synthetic method. Second, we explore the relevance of the large mesoporous 1D open channels within the PCN‐222 to promote the nucleation and growth of confined hydrogen clathrates. Experimental results show that PCN‐222 drives the nucleation process at a lower pressure than the bulk system (1.35 kbar vs 2 kbar), with fast kinetics (minutes), using pure water, and with a nearly complete water‐to‐hydrate conversion. Unfortunately, PCN‐222 cannot withstand these high pressures, which lead to a significant alteration of the mesoporous structure while the microporous network remains mainly unchanged.

Carrillo‐Carrión, Carolina↗
DOE OSTI2019

A four‐alternative forced choice (4AFC) methodology for evaluating microcalcification detection in clinical full‐field digital mammography (FFDM) and digital breast tomosynthesis (DBT) systems using an inkjet‐printed anthropomorphic phantom

Purpose The advent of three‐dimensional breast imaging systems such as digital breast tomosynthesis (DBT) has great promise for improving the detection and diagnosis of breast cancer. With these new technologies comes an essential need for testing methods to assess the resultant image quality. Although randomized clinical trials are the gold standard for assessing image quality, phantom‐based studies can provide a simpler and less burdensome approach. In this work, a complete framework is presented for task‐based evaluation of microcalcification (MCs) detection performance for DBT imaging systems. Methods The framework consists of three parts. The first part is a realistic anthropomorphic physical breast phantom created through inkjet printing, with parchment paper and iodine‐doped ink. The second is a method for inserting realistic MCs fabricated from calcium hydroxyapatite. The reproducibility and stability of the phantom materials were investigated through multiple samples of parchment and ink over 6 months. The final part is an analysis using a four‐alternative forced choice (4AFC) reader study. To demonstrate the framework, a task‐based 4AFC study was conducted using a clinical system to compare performance from DBT, synthetic mammography (SM), and full‐field digital mammography (FFDM). Nine human observers read images containing MC clusters imaged with all three modalities and tried to correctly locate the MCs. The proportion correct (PC) was measured as the number of correctly detected clusters out of all trials. Results Overall, readers scored the highest with FFDM, (PC = 0.95 ± 0.03) then DBT (0.85 ± 0.04), and finally SM (0.44 ± 0.06). For the parchment and ink samples, the linear attenuation properties were very stable over 6 months. In addition, little difference was found between the various parchment and ink samples, indicating good reproducibility. Conclusions This framework presents a promising methodology for evaluating diagnostic task performance of clinical breast DBT systems.

Ikejimba, Lynda C.↗
DOE OSTI2016

Nanomechanics of Ferroelectric Thin Films and Heterostructures

The focus of this chapter is to provide basic concepts of how external strains/stresses altering ferroelectric property of a material and how to evaluate quantitatively the effect of strains/stresses on phase stability, domain structure, and material ferroelectric properties using the phase-field method. The chapter starts from a brief introduction of ferroelectrics and the Landau-Devinshire description of ferroelectric transitions and ferroelectric phases in a homogeneous ferroelectric single crystal. Due to the fact that ferroelectric transitions involve crystal structure change and domain formation, strains and stresses can be produced inside of the material if a ferroelectric transition occurs and it is confined. These strains and stresses affect in turn the domain structure and material ferroelectric properties. Therefore, ferroelectrics and strains/stresses are coupled to each other. The ferroelectric-mechanical coupling can be used to engineer the material ferroelectric properties by designing the phase and structure. The followed section elucidates calculations of the strains/stresses and elastic energy in a thin film containing a single domain, twinned domains to complicated multidomains constrained by its underlying substrate. Furthermore, a phase field model for predicting ferroelectric stable phases and domain structure in a thin film is presented. Examples of using substrate constraint and temperature to obtain interested ferroelectric domain structures in BaTiO3 films are demonstrated b phase field simulations.

Ferroelectrics↗
DOE OSTI2024

Homological Invariants of Pauli Stabilizer Codes

Abstract We study translationally invariant Pauli stabilizer codes with qudits of arbitrary, not necessarily uniform, dimensions. Using homological methods, we define a series of invariants called charge modules. We describe their properties and physical meaning. The most complete results are obtained for codes whose charge modules have Krull dimension zero. This condition is interpreted as mobility of excitations. We show that it is always satisfied for translation invariant 2D codes with unique ground state in infinite volume, which was previously known only in the case of uniform, prime qudit dimension. For codes all of whose excitations are mobile we construct a p-dimensional excitation and a $$(D-p-1)$$ ( D - p - 1 ) -form symmetry for every element of thep-th charge module. Moreover, we define a braiding pairing between charge modules in complementary degrees. We discuss examples which illustrate how charge modules and braiding can be computed in practice.

Physics↗
DOE OSTI2018

Applying Legendre wavelet method with Tikhonov regularization for one-dimensional time-fractional diffusion equations

In this paper, a new method based on two-dimensional Legendre wavelet basis is proposed to solve time-fractional diffusion equations. This technique is used to convert the problem into a system of linear algebraic equations via expanding the required approximation based on the Legendre wavelet basis. The effectiveness of the proposed method is examined by comparing the numerical results with other methods. When the desired system is large, it is ill-conditioned; in this case, Tikhonov regularization method, with discrepancy principle for finding the regularization parameter, is applied to stabilize the solution.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Tailoring the response of Autonomous Reactivity Control (ARC) systems

The Autonomous Reactivity Control (ARC) system was developed to ensure inherent safety of Generation IV reactors while having a minimal impact on reactor performance and economic viability. In this study we present the transient response of fast reactor cores to postulated accident scenarios with and without ARC systems installed. Using a combination of analytical methods and numerical simulation, the principles of ARC system design that assure stability and avoids oscillatory behavior have been identified. A comprehensive transient analysis study for ARC-equipped cores, including a series of Unprotected Loss of Flow (ULOF) and Unprotected Loss of Heat Sink (ULOHS) simulations, were performed for Argonne National Laboratory (ANL) Advanced Burner Reactor (ABR) designs. With carefully designed ARC-systems installed in the fuel assemblies, the cores exhibit a smooth non-oscillatory transition to stabilization at acceptable temperatures following all postulated transients. To avoid oscillations in power and temperature, the reactivity introduced per degree of temperature change in the ARC system needs to be kept below a certain threshold the value of which is system dependent, the temperature span of actuation needs to be as large as possible.

ARC↗
DOE OSTI2017

Thin film surface modifications of thin/tunable liquid/gas diffusion layers for high-efficiency proton exchange membrane electrolyzer cells

We present that a proton exchange membrane electrolyzer cell (PEMEC) is one of the most promising devices for high-efficiency and low-cost energy storage and ultrahigh purity hydrogen production. As one of the critical components in PEMECs, the titanium thin/tunable LGDL (TT-LGDL) with its advantages of small thickness, planar surface, straight-through pores, and well-controlled pore morphologies, achieved superior multifunctional performance for hydrogen and oxygen production from water splitting even at low temperature. Different thin film surface treatments on the novel TT-LGDLs for enhancing the interfacial contacts and PEMEC performance were investigated both in-situ and ex-situ for the first time. Surface modified TT-LGDLs with about 180 nm thick Au thin film yielded performance improvement (voltage reduction), from 1.6849 V with untreated TT-LGDLs to only 1.6328 V with treated TT-LGDLs at 2.0 A/cm 2 and 80°C. Furthermore, the hydrogen/oxygen production rate was increased by about 28.2% at 1.60 V and 80°C. The durability test demonstrated that the surface treated TT-LGDL has good stability as well. Finally, the gold electroplating surface treatment is a promising method for the PEMEC performance enhancement and titanium material protection even in harsh environment.

08 HYDROGEN↗
DOE OSTI2026

Polymer coatings on zirconia microspheres via rotating flow fluid dynamics

Conventional tristructural isotropic (TRISO) coatings for nuclear fuels require multi-step and expensive formation processes; any breakage of the coatings may lead to fission species release. Polymer derived ceramic (PDC) coatings can be a suitable alternative to address these issues. In this study, allylhydridopolycarbosilane (SMP-10) coatings were created on yttria stabilized zirconia (YSZ) microspheres using a Rotating Flow Fluid Dynamics (RFFD) coating method. The effects of curing temperature, rotation speed, and coating cycle/time on the coating were analyzed. Surface functionalization of YSZ microspheres with NaOH resulted in good adhesion between the polymer precursor and the YSZ kernel particles. Spectroscopy analysis revealed complete curing of SMP-10 coated YSZ at 160 °C. Rotation speed and coating time significantly affect the coating characteristics. After 3 cycles at lower rotation speed (50 rpm) for 10 min each, the coating obtained was uniform and homogeneous. In comparison, the coating showed almost 10 times less eccentricity at a high rotation speed of 300 rpm. Compared with the coatings prepared at 300 rpm condition, the coatings have higher sphericity and lower eccentricity at 50 rpm. Overall, this study provides a novel and effective route for fabricating and curing SMP-10 precursor coatings on YSZ microspheres.

Ravi, Nivetha [University of Alabama, Birmingham]↗
DOE OSTI2014

Discontinuous diffusion synthetic acceleration for S{sub n} transport on 2D arbitrary polygonal meshes

In this paper, a Diffusion Synthetic Acceleration (DSA) technique applied to the S{sub n} radiation transport equation is developed using Piece-Wise Linear Discontinuous (PWLD) finite elements on arbitrary polygonal grids. The discretization of the DSA equations employs an Interior Penalty technique, as is classically done for the stabilization of the diffusion equation using discontinuous finite element approximations. The penalty method yields a system of linear equations that is Symmetric Positive Definite (SPD). Thus, solution techniques such as Preconditioned Conjugate Gradient (PCG) can be effectively employed. Algebraic MultiGrid (AMG) and Symmetric Gauss–Seidel (SGS) are employed as conjugate gradient preconditioners for the DSA system. AMG is shown to be significantly more efficient than SGS. Fourier analyses are carried out and we show that this discontinuous finite element DSA scheme is always stable and effective at reducing the spectral radius for iterative transport solves, even for grids with high-aspect ratio cells. Numerical results are presented for different grid types: quadrilateral, hexagonal, and polygonal grids as well as grids with local mesh adaptivity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

An asymptotic-preserving stochastic Galerkin method for the radiative heat transfer equations with random inputs and diffusive scalings

In this paper, we develop an Asymptotic-Preserving (AP) stochastic Galerkin scheme for the radiative heat transfer equations with random inputs and diffusive scalings. In this problem the random inputs arise due to uncertainties in cross section, initial data or boundary data. We use the generalized polynomial chaos based stochastic Galerkin (gPC-SG) method, which is combined with the micro–macro decomposition based deterministic AP framework in order to handle efficiently the diffusive regime. For linearized problem we prove the regularity of the solution in the random space and consequently the spectral accuracy of the gPC-SG method. We also prove the uniform (in the mean free path) linear stability for the space-time discretizations. Several numerical tests are presented to show the efficiency and accuracy of proposed scheme, especially in the diffusive regime.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Single-cone finite difference scheme for the (2+1)D Dirac von Neumann equation

An explicit finite difference scheme is presented for the von Neumann equation for (2+1)D Dirac fermions. It is founded upon a staggered space–time grid which ensures a single-cone energy dispersion and performs the time-derivative in one sweep using a three-step leap-frog procedure. It enables a space–time-resolved numerical treatment of the mixed-state dynamics of Dirac fermions within the effective single-particle density matrix formalism. Energy-momentum dispersion, stability and convergence properties are derived. Elementary numerical tests to demonstrate stability properties use parameters which pertain to topological insulator surface states. A method for the simulation of charge injection from an electric contact is presented and tested numerically. Potential extensions of the scheme to a Dirac–Lindblad equation, real-space–time Green's function formulations, and higher-order finite-difference schemes are discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Controllable synthesis of hollow mesoporous silica spheres and application as support of nano-gold

Hollow silica spheres with mesoporous structure were synthesized by sol–gel/emulsion method. In the process, the surfactant, cetyltrimethylammonium bromide (CTAB) was used to stabilize the oil droplet and also used as structure direct agent. The diameter of the hollow silica spheres, ranging from 895 nm to 157 nm, can be controlled by changing the ratio of ethanol to water and the concentration of the surfactant as well. The shell thickness of the spheres decreased when the ratio of ethanol to water decreased. The proposed mechanism of the formation of silica spheres could elucidate the experimental results well. Furthermore, the resultant hollow mesoporous silica spheres were then employed as support of nano-gold which was used to catalyze the isomerization reaction of propylene oxide to produce allyl alcohol. - Graphical abstract: It is the schematic mechanism for the formation of hollow mesoporous silica spheres. - Highlights: • The formation mechanism of the hollow spheres is proposed. • The isomerization of propylene oxide can be catalyzed by the nano-gold/SiO{sub 2}. • The hollow silica spheres can be prepared controllably.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗