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At least 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
NASA NTRS2014

Humic Acid Complexation of Th, Hf and Zr in Ligand Competition Experiments: Metal Loading and Ph Effects

The mobility of metals in soils and subsurface aquifers is strongly affected by sorption and complexation with dissolved organic matter, oxyhydroxides, clay minerals, and inorganic ligands. Humic substances (HS) are organic macromolecules with functional groups that have a strong affinity for binding metals, such as actinides. Thorium, often studied as an analog for tetravalent actinides, has also been shown to strongly associate with dissolved and colloidal HS in natural waters. The effects of HS on the mobilization dynamics of actinides are of particular interest in risk assessment of nuclear waste repositories. Here, we present conditional equilibrium binding constants (Kc, MHA) of thorium, hafnium, and zirconium-humic acid complexes from ligand competition experiments using capillary electrophoresis coupled with ICP-MS (CE- ICP-MS). Equilibrium dialysis ligand exchange (EDLE) experiments using size exclusion via a 1000 Damembrane were also performed to validate the CE-ICP-MS analysis. Experiments were performed at pH 3.5-7 with solutions containing one tetravalent metal (Th, Hf, or Zr), Elliot soil humic acid (EHA) or Pahokee peat humic acid (PHA), and EDTA. CE-ICP-MS and EDLE experiments yielded nearly identical binding constants for the metal- humic acid complexes, indicating that both methods are appropriate for examining metal speciation at conditions lower than neutral pH. We find that tetravalent metals form strong complexes with humic acids, with Kc, MHA several orders of magnitude above REE-humic complexes. Experiments were conducted at a range of dissolved HA concentrations to examine the effect of [HA]/[Th] molar ratio on Kc, MHA. At low metal loading conditions (i.e. elevated [HA]/[Th] ratios) the ThHA binding constant reached values that were not affected by the relative abundance of humic acid and thorium. The importance of [HA]/[Th] molar ratios on constraining the equilibrium of MHA complexation is apparent when our estimated Kc, MHA values attained at very low metal loading conditions are compared to existing literature data. Overall, experimental data suggest that the tetravalent transition metal/-actinide-humic acid complexation is important over a wide range of pH values, including mildly acidic conditions, and thus, these complexes should be included in speciation models.

humic acid↗
NASA NTRS2009

Modeling and Simulation of Variable Mass, Flexible Structures

The advent of the new Ares I launch vehicle has highlighted the need for advanced dynamic analysis tools for variable mass, flexible structures. This system is composed of interconnected flexible stages or components undergoing rapid mass depletion through the consumption of solid or liquid propellant. In addition to large rigid body configuration changes, the system simultaneously experiences elastic deformations. In most applications, the elastic deformations are compatible with linear strain-displacement relationships and are typically modeled using the assumed modes technique. The deformation of the system is approximated through the linear combination of the products of spatial shape functions and generalized time coordinates. Spatial shape functions are traditionally composed of normal mode shapes of the system or even constraint modes and static deformations derived from finite element models of the system. Equations of motion for systems undergoing coupled large rigid body motion and elastic deformation have previously been derived through a number of techniques [1]. However, in these derivations, the mode shapes or spatial shape functions of the system components were considered constant. But with the Ares I vehicle, the structural characteristics of the system are changing with the mass of the system. Previous approaches to solving this problem involve periodic updates to the spatial shape functions or interpolation between shape functions based on system mass or elapsed mission time. These solutions often introduce misleading or even unstable numerical transients into the system. Plus, interpolation on a shape function is not intuitive. This paper presents an approach in which the shape functions are held constant and operate on the changing mass and stiffness matrices of the vehicle components. Each vehicle stage or component finite element model is broken into dry structure and propellant models. A library of propellant models is used to describe the distribution of mass in the fuel tank or Solid Rocket Booster (SRB) case for various propellant levels. Based on the mass consumed by the liquid engine or SRB, the appropriate propellant model is coupled with the dry structure model for the stage. Then using vehicle configuration data, the integrated vehicle model is assembled and operated on by the constant system shape functions. The system mode shapes and frequencies can then be computed from the resulting generalized mass and stiffness matrices for that mass configuration. The rigid body mass properties of the vehicle are derived from the integrated vehicle model. The coupling terms between the vehicle rigid body motion and elastic deformation are also updated from the constant system shape functions and the integrated vehicle model. This approach was first used to analyze variable mass spinning beams and then prototyped into a generic dynamics simulation engine. The resulting code was tested against Crew Launch Vehicle (CLV-)class problems worked in the TREETOPS simulation package and by Wilson [2]. The Ares I System Integration Laboratory (SIL) is currently being developed at the Marshall Space Flight Center (MSFC) to test vehicle avionics hardware and software in a hardware-in-the-loop (HWIL) environment and certify that the integrated system is prepared for flight. The Ares I SIL utilizes the Ares Real-Time Environment for Modeling, Integration, and Simulation (ARTEMIS) tool to simulate the launch vehicle and stimulate avionics hardware. Due to the presence of vehicle control system filters and the thrust oscillation suppression system, which are tuned to the structural characteristics of the vehicle, ARTEMIS must incorporate accurate structural models of the Ares I launch vehicle. The ARTEMIS core dynamics simulation models the highly coupled nature of the vehicle flexible body dynamics, propellant slosh, and vehicle nozzle inertia effects combined with mass and flexible body properties that vary significant with time during the flight. All forces that act on the vehicle during flight must be simulated, including deflected engine thrust force, spatially distributed aerodynamic forces, gravity, and reaction control jet thrust forces. These forces are used to excite an integrated flexible vehicle, slosh, and nozzle dynamics model for the vehicle stack that simulates large rigid body translations and rotations along with small elastic deformations. Highly effective matrix math operations on a distributed, threaded high-performance simulation node allow ARTEMIS to retain up to 30 modes of flex for real-time simulation. Stage elements that separate from the stack during flight are propagated as independent rigid six degrees of freedom (6DOF) bodies. This paper will present the formulation of the resulting equations of motion, solutions to example problems, and describe the resulting dynamics simulation engine within ARTEMIS.

Tobbe, Patrick A.↗
DOE OSTI2022

Quantification of electrochemical-mechanical coupling in lithium-ion batteries

Lithium-ion battery safety and durability by nature are dependent on electrochemical and mechanical coupling. Interdisciplinary efforts are required to understand and quantify coupling behaviors. Here we design and conduct mechanically constrained charge and discharge characterizations with efforts supported by multiphysics modeling to unravel the coupling mechanisms of solid-liquid electrode-electrolyte and solid-solid active materials in lithium-ion batteries. We demonstrate that a lithium-ion battery cell under mechanical constraint exhibits a higher voltage during charging and a shorter charging time because of increased electrolyte resistance and decreased diffusivity caused by decreased electrode porosity. The reaction force response of the cell is a combined result of the cell structural response mechanically and lithium-ion intercalation/de-intercalation-induced volume variation electrochemically. Under mechanical constraint, cell capacity is significantly reduced in fast-charge scenarios; however, it can be recovered by a constant-voltage charge protocol. The results highlight the promise of multiphysics approaches to unravel the electrochemical-mechanical coupling mechanisms to direct battery system design and management.

25 ENERGY STORAGE↗
NASA NTRS2002

A Coupled Nonlinear Spacecraft Attitude Controller and Observer with an Unknown Gyro Misalignment and Gyro Bias

A nonlinear control scheme for attitude control of a spacecraft is combined with a nonlinear gyro misalignment and bias observer for the case of constant gyro misalignment and bias. A persistency of excitation analysis shows the observer gyro bias estimates converge to the true bias values exponentially fast. The convergence of the misalignment estimates is also presented. Then; the resulting coupled, closed loop dynamics are proven by a Lyapunov analysis to be globally stable, with asymptotically perfect tracking. The analysis is extended to consider the effects of noise in addition to the gyro misalignment and bias. A simulation of the proposed observer-controller design is given for a rigid spacecraft tracking a specified, time-varying attitude sequence to illustrate the theoretical claims.

Thienel, Julie↗
DOE OSTI2022

Optimizing Piezoelectric Nanocomposites by High‐Throughput Phase‐Field Simulation and Machine Learning

Abstract Piezoelectric nanocomposites with oxide fillers in a polymer matrix combine the merit of high piezoelectric response of the oxides and flexibility as well as biocompatibility of the polymers. Understanding the role of the choice of materials and the filler‐matrix architecture is critical to achieving desired functionality of a composite towards applications in flexible electronics and energy harvest devices. Herein, a high‐throughput phase‐field simulation is conducted to systematically reveal the influence of morphology and spatial orientation of an oxide filler on the piezoelectric, mechanical, and dielectric properties of the piezoelectric nanocomposites. It is discovered that with a constant filler volume fraction, a composite composed of vertical pillars exhibits superior piezoelectric response and electromechanical coupling coefficient as compared to the other geometric configurations. An analytical regression is established from a linear regression‐based machine learning model, which can be employed to predict the performance of nanocomposites filled with oxides with a given set of piezoelectric coefficient, dielectric permittivity, and stiffness. This work not only sheds light on the fundamental mechanism of piezoelectric nanocomposites, but also offers a promising material design strategy for developing high‐performance polymer/inorganic oxide composite‐based wearable electronics.

42 ENGINEERING↗
DOE OSTI2020

Partitioned exponential methods for coupled multiphysics systems

Multiphysics problems involving two or more coupled physical phenomena are ubiquitous in science and engineering. This work develops a new partitioned exponential approach for the time integration of multiphysics problems. After a possible semi-discretization in space, the class of problems under consideration is modeled by a system of ordinary differential equations where the right-hand side is a summation of two component functions, each corresponding to a given set of physical processes. The partitioned-exponential methods proposed herein evolve each component of the system via an exponential integrator, and information between partitions is exchanged via coupling terms. Here, the traditional approach to constructing exponential methods, based on the variation-of-constants formula, is not directly applicable to partitioned systems. Rather, our approach to developing new partitioned-exponential families is based on a general-structure additive formulation of the schemes. Two method formulations are considered, one based on a linear-nonlinear splitting of the right hand component functions, and another based on approximate Jacobians. The paper develops classical (non-stiff) order conditions theory for partitioned exponential schemes based on particular families of T-trees and B-series theory. Several practical methods of third order are constructed that extend the Rosenbrock-type and EPIRK families of exponential integrators. Several implementation optimizations specific to the application of these methods to reaction-diffusion systems are also discussed. Numerical experiments reveal that the new partitioned-exponential methods can perform better than traditional unpartitioned exponential methods on some problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Exceptional points in a passive strip waveguide

Abstract Exceptional points (EPs) in non‐Hermitian systems have attracted significant interest due to their unique behaviors, including novel wave propagation and radiation. While EPs have been explored in various photonic systems, their integration into standard photonic platforms can expand their applicability to broader technological domains. In this work, we propose and experimentally demonstrate EPs in an integrated photonic strip waveguide configuration, exhibiting unique deep wave penetration and uniform‐intensity radiation profiles. By introducing the second‐order grating on one side of the waveguide, forward and backward propagating modes are coupled both directly through second‐order coupling and indirectly through first‐order coupling via a radiative intermediate mode. To describe the EP behavior in a strip configuration, we introduce modified coupled‐mode equations that account for both transverse and longitudinal components. These coupled‐mode formulas reveal the formation of EPs in bandgap closure, achieved by numerically optimizing the grating’s duty cycle to manipulate the first‐ and second‐order couplings simultaneously. Experimental observations, consistent with simulations, confirm the EP behavior, with symmetric transmission spectra and constant radiation profiles at the EP wavelength, in contrast to conventional exponential decay observed at detuned wavelengths. These results demonstrate the realization of EPs in a widely applicable strip waveguide configuration, paving the way for advanced EP applications in nonlinear and ultrafast photonics, as well as advanced sensing technologies.

Materials Science↗
DOE OSTI2022

A physics-based model of cladding wastage layer formation rate

In this report, lower length scale simulations to inform an engineering-scale model of fuel-cladding chemical interaction (FCCI) conducted under the auspices of the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program in FY22 are described. An overall strategy for the implementation of the BISON model is described, and the past and current lower length scale work on FCCI formation is put into the context of this overall strategy. Density functional theory and kinetic Monte Carlo simulations are used to determine the diffusion coefficient of neodymium in iron. Density functional theory calculations are also used to parameterize a parabolic approximation for the dependence of free energy on composition for the intermetallic compound Fe 17 Nd 2 . A phase-field model of the Fe-Nd system was developed that includes the random solid solution body-centered cubic phase and the intermetallic Fe 17 Nd 2 . The model was used to simulate growth of the intermetallic layer in a diffusion couple and the results were compared to experiment. The model’s prediction of the parabolic growth constant is within 40 % of the experimental value. The model is also used to simulate the formation of a grain boundary attack layer that is observed in experiment. The simulations show enhanced Nd concentration along the grain boundaries, but do not clearly show formation of a Fe 17 Nd 2 layer

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1976

Rate of the reaction of atomic hydrogen with propyne over an extended pressure and temperature range

The technique of flash photolysis coupled with time resolved detection of H via resonance fluorescence has been used to obtain rate constants for the reaction of atomic hydrogen with propyne at temperatures from 215 to 460 K and at pressures in the range 5-600 torr. The rate constants are strongly pressure dependent and the high pressure limiting values give rise to the Arrhenius expression K = approximately 6 x 10 to the minus 11th exp(-2450T) cu cm per molecule per sec. The results are discussed and compared with those of previous studies

Whytock, D. A.↗
NASA NTRS1976

Absolute rate of the reaction of O/3-P/ with hydrogen sulfide over the temperature range 263 to 495 K

The technique of flash photolysis coupled with time resolved detection of O via resonance fluorescence has been used to obtain rate constants for the reaction of O(3-P) with H2S at temperatures from 263 to 495 K and at pressures in the range 10-400 torr. Under conditions where secondary reactions are avoided, the measured rate constants for the primary step obey the Arrhenius equation k = (7.24 plus or minus 1.07) x 10 to the -12th exp(-3300 plus or minus 100/1.987 T) cu cm/molecules/s. Experiments with D2S show that the reaction exhibits a primary isotope effect, in support of a hydrogen abstraction mechanism.

Whytock, D. A.↗
NASA NTRS1979

Isothermal-desorption-rate measurements in the vicinity of the Curie temperature for H2 chemisorbed on nickel films

Measurements of the isothermal desorption rate of H2 chemisorbed onto polycrystalline nickel films made for temperatures spanning the Curie temperature of the nickel film are presented. Desorption kinetics were followed by measuring the decay of the change in resistance of the nickel film brought about by hydrogen chemisorption after gas-phase H2 had been rapidly evacuated. The desorption rate is found to undergo an anomalous decrease in the vicinity of the Curie temperature, accompanied by an increase in the desorption activation energy and the equilibrium constant for the chemisorbed hydrogen. The results are interpreted in terms of anomalous variations in rate constants for the formation of the precursor molecular adsorbed state and the chemisorbed atomic state due to the phase transition in the nickel. The changes in rate constants are also considered to be in qualitative agreement with theoretical predictions based on a spin coupling between the adatom and the magnetic substrate.

Shanabarger, M. R.↗
NASA NTRS1985

High voltage isolation transformer

A high voltage isolation transformer is provided with primary and secondary coils separated by discrete electrostatic shields from the surfaces of insulating spools on which the coils are wound. The electrostatic shields are formed by coatings of a compound with a low electrical conductivity which completely encase the coils and adhere to the surfaces of the insulating spools adjacent to the coils. Coatings of the compound also line axial bores of the spools, thereby forming electrostatic shields separating the spools from legs of a ferromagnetic core extending through the bores. The transformer is able to isolate a high constant potential applied to one of its coils, without the occurrence of sparking or corona, by coupling the coatings, lining the axial bores to the ferromagnetic core and by coupling one terminal of each coil to the respective coating encasing the coil.

Clatterbuck, C. H.↗
NASA NTRS1991

Troposphere-stratosphere interactions in a one-dimensional model of Jovian photochemistry

The case of a chemically unreactive species flowing downward through the stratosphere and troposphere with a constant flux is presently treated by a one-dimensional Jovian atmosphere model which encompasses the coupling between a rapidly mixed troposphere and a stagnant stratosphere, so that the contrast between the peak stratosphere and tropopause concentrations is reflective of the variation between the lower stratosphere and upper troposphere eddy diffusion coefficients. Numerical simulations of unreactive CO and C2H6 species indicate that upper troposphere abundances may possess a substantial photochemical contribution. The implications of these modeling results for higher spectral resolution observations are noted.

Landry, Bridget↗
NASA NTRS1996

Impeller leakage flow modeling for mechanical vibration control

HPOTP and HPFTP vibration test results have exhibited transient and steady characteristics which may be due to impeller leakage path (ILP) related forces. For example, an axial shift in the rotor could suddenly change the ILP clearances and lengths yielding dynamic coefficient and subsequent vibration changes. ILP models are more complicated than conventional-single component-annular seal models due to their radial flow component (coriolis and centrifugal acceleration), complex geometry (axial/radial clearance coupling), internal boundary (transition) flow conditions between mechanical components along the ILP and longer length, requiring moment as well as force coefficients. Flow coupling between mechanical components results from mass and energy conservation applied at their interfaces. Typical components along the ILP include an inlet seal, curved shroud, and an exit seal, which may be a stepped labyrinth type. Von Pragenau (MSFC) has modeled labyrinth seals as a series of plain annular seals for leakage and dynamic coefficient prediction. These multi-tooth components increase the total number of 'flow coupled' components in the ILP. Childs developed an analysis for an ILP consisting of a single, constant clearance shroud with an exit seal represented by a lumped flow-loss coefficient. This same geometry was later extended to include compressible flow. The objective of the current work is to: supply ILP leakage-force impedance-dynamic coefficient modeling software to MSFC engineers, base on incompressible/compressible bulk flow theory; design the software to model a generic geometry ILP described by a series of components lying along an arbitrarily directed path; validate the software by comparison to available test data, CFD and bulk models; and develop a hybrid CFD-bulk flow model of an ILP to improve modeling accuracy within practical run time constraints.

Palazzolo, Alan B.↗
NASA NTRS2000

Micromechanical Prediction of the Effective Behavior of Fully Coupled Electro-Magneto-Thermo-Elastic Multiphase Composites

The micromechanical generalized method of cells model is employed for the prediction of the effective moduli of electro-magneto-thermo-elastic composites. These include the effective elastic, piezoelectric, piezomagnetic, dielectric, magnetic permeability, electromagnetic coupling moduli, as well as the effective thermal expansion coefficients and the associated pyroelectric and pyromagnetic constants. Results are given for fibrous and periodically bilaminated composites.

Aboudi, Jacob↗
NASA NTRS1999

Method and Apparatus for the Portable Identification of Material Thickness and Defects Using Spatially Controlled Heat Application

A method and a portable apparatus for the nondestructive identification of defects in structures. The apparatus comprises a heat source and a thermal imager that move at a constant speed past a test surface of a structure. The thermal imager is off set at a predetermined distance from the heat source. The heat source induces a constant surface temperature. The imager follows the heat source and produces a video image of the thermal characteristics of the test surface. Material defects produce deviations from the constant surface temperature that move at the inverse of the constant speed. Thermal noise produces deviations that move at random speed. Computer averaging of the digitized thermal image data with respect to the constant speed minimizes noise and improves the signal of valid defects. The motion of thermographic equipment coupled with the high signal to noise ratio render it suitable for portable, on site analysis.

Cramer, K. Elliott↗
NASA NTRS1978

Absolute rate of the reaction of bromine atoms with ozone from 200-360 K

The rate constant for the reaction Br + O3 yields BrO + O2 was measured from 200 to 360 K by the technique of flash photolysis coupled to time resolved detection of bromine atoms by resonance fluorescence (FP-RF). Br atoms were produced by the flash photolysis of CH3Br at lambda 165nm.O3 was monitored continuously under reaction conditions by absorption at 253.7 nm. At each of five temperatures the results were independent of substantial variations in O3, total pressure and limited variations in flash intensity. The measured rate constants obeyed the Arrhenius expression, where the error quoted is two standard deviations. Results are compared with previous determinations which employed the discharge flow-mass spectrometric technique.

Michael, J. V.↗
NASA NTRS1993

Simulation of cryogenic turbopump annular seals

San Andres employed the NBS software package MIPROPS to account for density's dependence on pressure in the simulation of liquid annular seals. His example on a LH2 seal showed a significant change in the mass coefficient compared to a constant density model. San Andres, Yang, and Childs extended this analysis by including the pressure and temperature dependence of density, specific heat, viscosity, volumetric expansion, and thermal conductivity in a coupled solution of the energy, momentum, and continuity equations. Their example showed very significant changes in stiffness and inertia for a high speed (38,000 rpm), large L/D ratio (0.5) LOX seal, as compared to their constant temperature results. The current research rederived the San Andres-Yang-Childs (SYC) analysis and extended it to include not only the Moody friction model of SYC but also the Hir's friction model. The derivation begins with obtaining the local differential equations of continuity, momentum, and energy conservation in the seal. These equations are averaged across the film thickness to obtain the resulting 'bulk flow' differential equations. Shear stress and convective heat loss through the stator (seal) and rotor are related to the Moody and Hir's friction factor model. The Holman analogy is employed to relate heat conduction in or out of the fluid film's boundary layer to the friction induced shear stress.

Palazzolo, Alan B.↗