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At least 973 records · Page 54

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NASA NTRS1973

A mesh gradient technique for numerical optimization

A class of successive-improvement optimization methods in which directions of descent are defined in the state space along each trial trajectory are considered. The given problem is first decomposed into two discrete levels by imposing mesh points. Level 1 consists of running optimal subarcs between each successive pair of mesh points. For normal systems, these optimal two-point boundary value problems can be solved by following a routine prescription if the mesh spacing is sufficiently close. A spacing criterion is given. Under appropriate conditions, the criterion value depends only on the coordinates of the mesh points, and its gradient with respect to those coordinates may be defined by interpreting the adjoint variables as partial derivatives of the criterion value function. In level 2, the gradient data is used to generate improvement steps or search directions in the state space which satisfy the boundary values and constraints of the given problem.

Willis, E. A., Jr.↗

DOE OSTI2020

An Improved Model For Determining Salinity Recharge Time for Deep Borehole Disposal - 20405

In a previous publication (K. P. Travis, D. Burley and F. G. F. Gibb, WM2017 Conference, Phoenix Arizona paper no. 17480) we introduced a numerical model to estimate the time it would take for a pressure perturbation to subside following its creation from the construction of a deep geological borehole in water-saturated rock. The model was based on the notion of a point source of momentum - a solution of the time-dependent pressure-diffusion equation. Using the model, we estimated that it would take on the order of 10 k years for physical equilibrium to become re-established following the sinking of a 5 km borehole in granite. The significance of such a model is that it places an upper bound on the lifetime required of a borehole sealing system - a necessary input to a borehole post-closure safety case assessment. No engineered sealing system has ever been devised which is capable of retaining its sealing properties for 10 half-lives of long-lived radioisotopes in spent fuel or high-level waste. One of the key advantages of disposing of nuclear waste via Deep Borehole Disposal (DBD) is the natural sealing provided by density stratified groundwater. Upon sinking of a borehole, and subsequent filling with fresh water, brine or drilling mud, this natural barrier may be temporarily damaged. Over time, fresh brine from the far-field will flow towards or away from the hole (driven by a pressure gradient) and will eventually re-establish the original salinity gradient. It follows that the engineered seals need last only as long as the time required for this salinity gradient to reset itself. One of the limitations of our previous model was the use of a static boundary condition on the borehole wall. The model used a boundary pressure which varied quadratically with depth (arising from differences between the pressure of a column of fresh water in the borehole and that of a column of brine in the host rock). However as brine replaces fresh water in the borehole (driven by a pressure gradient), the boundary function must change with time. We now introduce an improved model which takes this time dependent boundary condition into account. The model also takes into account the time taken for a mixture of brine and fresh water to re-establish chemical equilibrium through the process of diffusion. The paper contains the mathematical details of our new iterative model as well as results showing the time taken to reach steady state, and concentration profiles for the components of the brine-filled borehole as a function of time together with a discussion on the implications of the results for developing a post-closure safety assessment for DBD. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRS1998

Controlling the Mobility of the Fluid Interface of Moving Gas Bubbles or Liquid Drops by Using Micellar Solutions of Surfactants

Microgravity processes must rely on mechanisms other than buoyancy to move bubbles or droplets from one region to another in a continuous liquid phase. One suggested method is thermocapillary migration in which a temperature gradient is applied to the continuous phase. A significant and as yet unresolved impediment to the use of thermocapillary migration to direct bubble or drop motion is that these migrations can be significantly retarded by the adsorption onto the fluid particle surface of surface active impurities unavoidably present in the continuous or (if the particle is a liquid) droplet phases. The focus of our research was to develop a theory for remobilizing fluid particle interfaces retarded by a surfactant impurity in an effort to make more viable the use of thermocapillary migrations for the management of bubbles and drops in microgravity. We postulated that a surfactant at high bulk concentration which kinetically exchanges rapidly with the surface can restore interface mobility. The scaling arguments along with a discussion of the previous literature is reviewed in the context of the scaling framework. The specific objectives of the research were twofold. The first was to prove the remobilization theory by studying a model problem. As the mechanism for remobilization is independent of the force which drives the particle, the fluid particle shape and the presence of fluid inertia, we chose the simplest model consisting of a spherical bubble rising steadily by buoyancy in creeping flow. We solved the hydrodynamic and surfactant transport equations for rapid kinetic exchange to demonstrate that as the concentration increases, the Marangoni retardation at first increases (the low k behavior) and then decreases (the high k behavior). The second objective was to develop a method to determine the kinetic rate constants of a surfactant molecule, since this information is necessary to select surfactants which will exchange rapidly enough relative to the convective rate in the thermocapillary process of interest. To measure the kinetic rate, we measure the dynamic tension change accompanying adsorption onto an initially clean interface, or the re-equilibration in tension when an equilibrium interface is compressed. The dynamic tension measurements are made by a pendant bubble method, in which surfactant adsorbs onto a pendant bubble, and the tension is measured by analyzing the shape change in the bubble. We conclude this report by detailing the publications, presentations and doctoral thesis completed under the auspices of this grant.

Maldarelli, Charles↗

NASA NTRS1996

A New Correction Technique for Strain-Gage Measurements Acquired in Transient-Temperature Environments

Significant strain-gage errors may exist in measurements acquired in transient-temperature environments if conventional correction methods are applied. As heating or cooling rates increase, temperature gradients between the strain-gage sensor and substrate surface increase proportionally. These temperature gradients introduce strain-measurement errors that are currently neglected in both conventional strain-correction theory and practice. Therefore, the conventional correction theory has been modified to account for these errors. A new experimental method has been developed to correct strain-gage measurements acquired in environments experiencing significant temperature transients. The new correction technique has been demonstrated through a series of tests in which strain measurements were acquired for temperature-rise rates ranging from 1 to greater than 100 degrees F/sec. Strain-gage data from these tests have been corrected with both the new and conventional methods and then compared with an analysis. Results show that, for temperature-rise rates greater than 10 degrees F/sec, the strain measurements corrected with the conventional technique produced strain errors that deviated from analysis by as much as 45 percent, whereas results corrected with the new technique were in good agreement with analytical results.

Richards, W. Lance↗

NASA NTRS1976

Turbulent atmospheric flow over a backward-facing step

The phenomenon of atmospheric shear layer separation over a man-made structure such as a building (modeled as a backward-facing step) has been analyzed theoretically by (1) solving the two-dimensional equations of motion in the two variables, stream function and vorticity, and by (2) employing an approximate integral technique. Boundary conditions for the undisturbed flow are that of the turbulent atmospheric shear flow over a rough terrain. In the first approach a two-equation model of turbulence was used. In the second approach an approximate technique was utilized in an attempt to describe the details of the flow in the recirculation zone behind the step. The results predict velocity profiles in sufficient detail that the presence of the corner eddy in the region of negative surface pressure gradient is evident. The magnitude of the reversed flow velocity in the recirculation eddy has been found to agree with that found from experiments. Also, a surface eddy viscosity distribution has been an outgrowth of the method which realistically follows the magnitude of the surface pressure gradient distribution as found experimentally.

Kaul, U. K.↗

DOE OSTI2024

Efficient particle control in systems with large density gradients

Simulations of large density gradients present a number of challenges for direct Monte Carlo methods, since they lead to too few particles in dilute regions and prohibitively many in the dense regions. Here, we propose a particle control methodology that gives the user more control of the number of particles per cell by introducing a variable weight for each particle. The proposed scheme is based on the stochastic weighted particle method, requires only small modifications to DSMC, and exactly conserves mass, momentum, and energy. In validation tests of systems with density ratios of order 102-104, we observe 101-102 times less variance in the dilute region compared to a DSMC solution with the same number of system particles, while introducing a moderate additional computational cost.

DSMC↗

NASA NTRS1974

Simple methods for determining the virtual origin of turbulent boundary layers in hypersonic flow on sharp-edged flat plates

Two methods for determining the virtual origin of turbulent boundary layers in hypersonic flow are evaluated. The results of the analyses are restricted to wind-tunnel models having sharp-edged surfaces with zero or small pressure gradients. Virtual origin and skin friction estimates from these two methods are compared with values from a base method for which the virtual origin is calculated from the measured momentum thickness at a station downstream of boundary layer transition.

Hopkins, E. J.↗

NASA NTRS2001

Remobilizing the Interface of Thermocapillary Driven Bubbles Retarded By the Adsorption of a Surfactant Impurity on the Bubble Surface

Thermocapillary migration is a method for moving bubbles in space in the absence of buoyancy. A temperature gradient is the continuous phase in which a bubble is situated, and the applied gradient impressed on the bubble surface causes one pole of the drop to be cooler than the opposite pole. As the surface tension is a decreasing function of temperature, the cooler pole pulls at the warmer pole, creating a flow that propels the bubble in the direction of the warmer fluid. A major impediment to the practical use of thermocapillary to direct the movement of bubbles in space is the fact that surfactant impurities, which are unavoidably present in the continuous phase, can significantly reduce the migration velocity. A surfactant impurity adsorbed onto the bubble interface is swept to the trailing end of the bubble. When bulk concentrations are low (which is the case with an impurity), diffusion of surfactant to the front end is slow relative to convection, and surfactant collects at the back end of the bubble. Collection at the back lowers the surface tension relative to the front end setting up a reverse tension gradient. (This can also be the case if kinetic desorption of surfactant at the back end of the bubble is much slower than convection.) For buoyancy driven bubble motions in the absence of a thermocapillarity, the tension gradient opposes the surface flow, and reduces the surface and terminal velocities (the interface becomes more solid-like and bubbles translate as solid particles). When thermocapillary forces are present, the reverse tension gradient set up by the surfactant accumulation reduces the temperature-induced tension gradient, and can decrease to near zero the bubble's thermocapillary velocity. The objective of our research is to develop a method for enhancing the thermocapillary migration of bubbles which have be retarded by the adsorption onto the bubble surface of a surfactant impurity. Our remobilization theory proposes to use surfactant molecules which kinetically rapidly exchange between the bulk and the surface and are at high bulk concentrations. Because the remobilizing surfactant is present at much higher concentrations than the impurity, it adsorbs to the bubble surface much faster than the impurity when the bubble is formed, and thereby prevents the impurity from adsorbing onto the surface. In addition, the rapid kinetic exchange and high bulk concentration maintain a saturated surface with uniform surface concentrations. This prevents retarding surface tension gradients and keeps the thermocapillary velocity high. In our reports over the first 2 years, we presented numerical simulations of the bubble motion and surfactant transport which verified theoretically the concept of remobilization, and the development of an apparatus to track and measure the velocity of rising bubbles in a glycerol/water surfactant solution. This year, we detail experimental observations of remobilization. Two polyethylene oxide surfactants were studied, C12E6 (CH3(CH2)11(OCH2)6OH) and C10E8 (CH3(CH2)4(OCH2CH2)8OH). Measurements of the kinetic exchange for these surfactants show that the one with the longer hydrophobe chain C12E6 has a lower rate of kinetic exchange. In addition, this surfactant is much less soluble in the glycerol/water mixture because of the shorter ethoxylate chain. As a result, we found that C12E6 had only a very limited ability to remobilize rising bubbles because of the limited kinetic exchange and reduced solubility. However, C10E8, with its higher solubility and more rapid exchange was found to dramatically remobilize rising bubbles. We also compared our theoretical calculations to the experimental measurements of velocity for both the non-remobilizing and remobilizing surfactants and found excellent agreement. We further observed that for C10E8 at high concentrations, which exceeded the critical micelle concentrations, additional remobilization was measured. In this case the rapid exchange of monomer between micelle and surfactant provides an additional mechanism for maintaining a uniform surface concentrations.

Palaparthi, Ravi↗

DOE OSTI2026

Mott vs Kondo: Influence of various density functional based methods on the Ce isostructural phase transition mechanism

The cerium iso-structural phase transition (γ–α) is dominated by f-electron localization changes that results in a magnetic ordering change and a volume collapse. Generally, these physics are difficult to capture with ab initio and first principles methods. However, previous works have shown various methods to be successful in predicting at least some of the physics of the γ to α phase transition. Therefore, here, we perform a broad survey of density functional based methods across three levels of theory and types of functions [GGA (generalized gradient approximation), MetaGGA, and hybrid functionals] and compare the results, focusing on hydrostatic compression across the phase boundary at zero kelvin. For the methods that best reproduce experimental results, we directly probe the predicted mechanisms and frame the results in the Mott/Kondo debate, assessing how the underlying methods and assumptions of different functionals can assess the physical drivers in the phase transition, providing insight into the governing processes of this unique phase transition.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Extreme wind shear events in US offshore wind energy areas and the role of induced stratification

As the offshore wind industry emerges on the US East Coast, a comprehensive understanding of the wind resource – particularly extreme events – is vital to the industry's success. Such understanding has been hindered by a lack of publicly available wind profile observations in offshore wind energy areas. However, the New York State Energy Research and Development Authority recently funded the deployment of two floating lidars within two current lease areas off the coast of New Jersey. These floating lidars provide publicly available wind speed data from 20 to 200 m height with a 20 m vertical resolution. In this study, we leverage a year of these lidar data to quantify and characterize the frequent occurrence of high-wind-shear and low-level-jet events, both of which will have a considerable impact on turbine operation. In designing a detection algorithm for these events, we find that the typical, non-dimensional power-law-based wind shear exponent is insufficient to identify many of these extreme, high-wind-speed events. Rather, we find that the simple vertical gradient of wind speed better captures the events. Based on this detection method, we find that almost 100 independent events occur throughout the year with mean wind speed at 100 m height and wind speed gradient of 16 m s -1 and 0.05 s -1 , respectively. The events have strong seasonal variability, with the highest number of events in summer and the lowest in winter. A detailed analysis reveals that these events are enabled by an induced stable stratification when warmer air from the south flows over the colder mid-Atlantic waters, leading to a positive air–sea temperature difference.

17 WIND ENERGY↗

NASA NTRS1987

An adaptive grid, unsteady model for two-dimensional magnetohydrodynamic (MHD) flow

An adaptive grid finite difference method for solving multi-dimensional, time-dependent, magnetohydrodynamic (MHD) equations is developed. The method is capable of solving problems that include high gradients due to geometry, propagation of shock waves and unsteady boundary conditions. The grid generation technique is based on variational principles with direct control over grid concentration, smoothness and skewness. An example for a two-dimensional MHD simulation of the propagation of a solar-flare-generated shock wave in solar wind flow in the heliographic equatorial plane is selected for illustration of this method.

Panitchob, Supat↗

NASA NTRS2005

Data Images and Other Graphical Displays for Directional Data

Vectors, axes, and periodic phenomena have direction. Directional variation can be expressed as points on a unit circle and is the subject of circular statistics, a relatively new application of statistics. An overview of existing methods for the display of directional data is given. The data image for linear variables is reviewed, then extended to directional variables by displaying direction using a color scale composed of a sequence of four or more color gradients with continuity between sequences and ordered intuitively in a color wheel such that the color of the 0deg angle is the same as the color of the 360deg angle. Cross over, which arose in automating the summarization of historical wind data, and color discontinuity resulting from the use a single color gradient in computational fluid dynamics visualization are eliminated. The new method provides for simultaneous resolution of detail on a small scale and overall structure on a large scale. Example circular data images are given of a global view of average wind direction of El Nino periods, computed rocket motor internal combustion flow, a global view of direction of the horizontal component of earth's main magnetic field on 9/15/2004, and Space Shuttle solid rocket motor nozzle vectoring.

Morphet, Bill↗

NASA NTRS2002

Very Large Scale Optimization

The purpose of this research under the NASA Small Business Innovative Research program was to develop algorithms and associated software to solve very large nonlinear, constrained optimization tasks. Key issues included efficiency, reliability, memory, and gradient calculation requirements. This report describes the general optimization problem, ten candidate methods, and detailed evaluations of four candidates. The algorithm chosen for final development is a modern recreation of a 1960s external penalty function method that uses very limited computer memory and computational time. Although of lower efficiency, the new method can solve problems orders of magnitude larger than current methods. The resulting BIGDOT software has been demonstrated on problems with 50,000 variables and about 50,000 active constraints. For unconstrained optimization, it has solved a problem in excess of 135,000 variables. The method includes a technique for solving discrete variable problems that finds a "good" design, although a theoretical optimum cannot be guaranteed. It is very scalable in that the number of function and gradient evaluations does not change significantly with increased problem size. Test cases are provided to demonstrate the efficiency and reliability of the methods and software.

Vanderplaats, Garrett↗

DOE OSTI2020

Modeling and simulation of oxygen transport in high burnup LWR fuel

We have developed a formulation for oxygen transport in uranium dioxide nuclear fuel that accounts for the effects of irradiation. The overall simulation combines the evolving isotopic composition, thermochemistry, and oxygen transport in irradiated fuel. The driving forces for oxygen transport are computed from local thermodynamic equilibrium calculations and account for the effects of temperature gradients and composition, including fission products. The proposed method provides a mechanism for including complex thermodynamic models of nuclear fuel in modeling of mass redistribution, and alleviates difficulties associated with the common thermodiffusion formulation. Here, the transport model has been implemented within the nuclear fuel performance code BISON utilizing the thermochemistry code Thermochimica, with burnup calculations provided by the ORIGEN isotopic transmutation code.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2026

Moments of parton distribution functions of the pion from lattice QCD using gradient flow

We present a nonperturbative determination of the pion valence parton distribution function (PDF) moment ratios ⟨𝑥 𝑛−1 ⟩/⟨𝑥⟩ up to 𝑛 = 6, using the gradient flow in lattice quantum chromodynamics (QCD). As a testing ground, we employ SU(3) isosymmetric gauge configurations generated by the OpenLat initiative with a pseudoscalar mass of 𝑚 𝜋 ≃ 411 MeV. Our analysis uses four lattice spacings and a nonperturbatively improved action, enabling full control over the continuum extrapolation, and the limit of vanishing flow time, 𝑡 →0. The flowed ratios exhibit O(𝑎 2 ) scaling across the ensembles, and the continuum-extrapolated results, matched to the $\overline{MS}$ scheme at 𝜇 = 2 GeV using next-to-next-to-leading order matching coefficients, show only mild residual flow-time dependence. The resulting ratios, computed with a relatively small number of configurations, are consistent with phenomenological expectations for the pion’s valence distribution, with statistical uncertainties that are competitive with modern global fits. These findings demonstrate that the gradient flow provides an efficient and systematically improvable method to access partonic quantities from first principles. Future extensions of this work will target lighter pion masses toward the physical point, and applications to nucleon structure such as the proton PDFs and the gluon and sea-quark distributions.

lattice QCD↗

DOE OSTI2024

Study of electro-physical properties of CsPbBr3 perovskite single crystals

Methods have been developed for the synthesis and growth of lead halide perovskites CsPbBr3, which can be used as detectors of optical, X-ray and gamma-radiation. Single crystals of these compounds were grown by the Bridgman method. The melt temperature was 580 °C, the gradient at the crystallization front was 5 K/cm, and the ampoule lowering speed was 3 mm/hour. In this work, the electro-physical properties of the inorganic perovskite CsPbBr3 were investigated. Crystals for research were cut from the beginning and end of the ingot. The optical absorption spectra were measured depending on the crystal thickness and temperature, the differential resistivity dif and the product  were determined from the I-V characteristics. It was established that dif practically does not change for samples made from the beginning and the end of the ingot, and is dif  21010 Ωcm at 100 V and 293 K.

Sklyarchuk, V.↗

DOE OSTI2022

Dynamic Differential Image Circle Diameter Measurement Precision Assessment: Application to Burning Droplets

Dynamic measurement precision assessment has been achieved for a differential circle measurement application. Differential circle diameter measurement, in image analysis, typically requires fitting a circle model that optimizes for image distortions, defects or occlusions. The differential task occurs when precise measurements of diameter change are required given object size variation with time. An automated system was designed to provide diameter measurements and associated measurement precision of images of a fuel droplet undergoing combustion in zero gravity for the FLEX-2 dataset. An image gradient-based, least-squares boundary point fitting method to a circle or ellipse model is used for diameter measurement. The presence of soot aggregates poses significant challenges for diameter measurements when it occludes part of the droplet boundary. The precision of the diameter measurements depends upon the image quality. Using synthetic image simulations that model the soot behavior, we developed a model based on image quality measures that assesses the measurement precision for each individual diameter measurement. Thus, diameter measurements with precision assessments were made available for follow-up scientific analysis. As a result, the algorithm's success rate for measurable runs was 98%. In cases of limited occlusion, a measurement precision of ±0.2 pixels for the FLEX-2 dataset was achieved.

42 ENGINEERING↗

DOE OSTI2026

Strain mapping of three-dimensionally structured two-dimensional materials

Strain plays a crucial role in tuning materials’ properties, influencing their optical, electrical, and chemical performances. In two-dimensional (2D) materials, applied stress often induces out-of-plane deformation, resulting in a more intricate three-dimensional (3D) topography, where mapping the strain remains a challenge due to the limitations of conventional characterization techniques. In this work, we introduce BRIGHT (Bragg-Rod Informed, Gradient-based Height-mapping Technique), an integrated method for reconstructing both the topography and planar strain profile of 3D-structured 2D materials using nanobeam four-dimensional scanning transmission electron microscopy (4D-STEM). We apply BRIGHT to a MoS2-MoSe2 transition metal dichalcogenide (TMD) lateral heterojunctions exhibiting built-in strain and out-of-plane ripples and show that varying heterojunction widths lead to distinct surface morphologies and corresponding changes in the planar strain distribution. These results establish a foundation for more effective strain engineering in 2D materials by accounting for out-of-plane structural features, thereby enabling more precise control of strain-dependent properties.

Mireles, Adan [Rice Univ., Houston, TX (United Sta↗