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All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

Topology and layout optimization of discrete and continuum structures

The basic features of the ground structure method for truss structure an continuum problems are described. Problems with a large number of potential structural elements are considered using the compliance of the structure as the objective function. The design problem is the minimization of compliance for a given structural weight, and the design variables for truss problems are the cross-sectional areas of the individual truss members, while for continuum problems they are the variable densities of material in each of the elements of the FEM discretization. It is shown how homogenization theory can be applied to provide a relation between material density and the effective material properties of a periodic medium with a known microstructure of material and voids.

Bendsoe, Martin P.↗
NASA NTRS1994

LSENS: A General Chemical Kinetics and Sensitivity Analysis Code for homogeneous gas-phase reactions. Part 1: Theory and numerical solution procedures

LSENS, the Lewis General Chemical Kinetics and Sensitivity Analysis Code, has been developed for solving complex, homogeneous, gas-phase chemical kinetics problems and contains sensitivity analysis for a variety of problems, including nonisothermal situations. This report is part 1 of a series of three reference publications that describe LENS, provide a detailed guide to its usage, and present many example problems. Part 1 derives the governing equations and describes the numerical solution procedures for the types of problems that can be solved. The accuracy and efficiency of LSENS are examined by means of various test problems, and comparisons with other methods and codes are presented. LSENS is a flexible, convenient, accurate, and efficient solver for chemical reaction problems such as static system; steady, one-dimensional, inviscid flow; reaction behind incident shock wave, including boundary layer correction; and perfectly stirred (highly backmixed) reactor. In addition, the chemical equilibrium state can be computed for the following assigned states: temperature and pressure, enthalpy and pressure, temperature and volume, and internal energy and volume. For static problems the code computes the sensitivity coefficients of the dependent variables and their temporal derivatives with respect to the initial values of the dependent variables and/or the three rate coefficient parameters of the chemical reactions.

Radhakrishnan, Krishnan↗
NASA NTRS1994

Testing the gravitational instability hypothesis?

We challenge a widely accepted assumption of observational cosmology: that successful reconstruction of observed galaxy density fields from measured galaxy velocity fields (or vice versa), using the methods of gravitational instability theory, implies that the observed large-scale structures and large-scale flows were produced by the action of gravity. This assumption is false, in that there exist nongravitational theories that pass the reconstruction tests and gravitational theories with certain forms of biased galaxy formation that fail them. Gravitational instability theory predicts specific correlations between large-scale velocity and mass density fields, but the same correlations arise in any model where (a) structures in the galaxy distribution grow from homogeneous initial conditions in a way that satisfies the continuity equation, and (b) the present-day velocity field is irrotational and proportional to the time-averaged velocity field. We demonstrate these assertions using analytical arguments and N-body simulations. If large-scale structure is formed by gravitational instability, then the ratio of the galaxy density contrast to the divergence of the velocity field yields an estimate of the density parameter Omega (or, more generally, an estimate of beta identically equal to Omega(exp 0.6)/b, where b is an assumed constant of proportionality between galaxy and mass density fluctuations. In nongravitational scenarios, the values of Omega or beta estimated in this way may fail to represent the true cosmological values. However, even if nongravitational forces initiate and shape the growth of structure, gravitationally induced accelerations can dominate the velocity field at late times, long after the action of any nongravitational impulses. The estimated beta approaches the true value in such cases, and in our numerical simulations the estimated beta values are reasonably accurate for both gravitational and nongravitational models. Reconstruction tests that show correlations between galaxy density and velocity fields can rule out some physically interesting models of large-scale structure. In particular, successful reconstructions constrain the nature of any bias between the galaxy and mass distributions, since processes that modulate the efficiency of galaxy formation on large scales in a way that violates the continuity equation also produce a mismatch between the observed galaxy density and the density inferred from the peculiar velocity field. We obtain successful reconstructions for a gravitational model with peaks biasing, but we also show examples of gravitational and nongravitational models that fail reconstruction tests because of more complicated modulations of galaxy formation.

Babul, Arif↗
DOE OSTI2022

Ferroelectric HfO 2 and the importance of strain

Ferroelectric oxides based on HfO 2 show tremendous promise for the next generation of memory and logic devices. The ferroelectric polymorph is one of several that can be derived from the high symmetry cubic fluorite structure of HfO 2 . A single grain of HfO 2 may consist of a coherent mixture of multiple orientational and translational variants of different polymorphs. Here, we use symmetry-adapted strain-order parameters to elucidate the relationship between the different HfO 2 polymorphs and their symmetrically equivalent variants. We use first-principles electronic structure methods to identify minimum energy pathways and map them in subspaces of the symmetry-adapted strain order parameters. We next investigate the atomic structure of domain boundaries that separate coexisting variants of ferroelectric HfO 2 . Further, we rely on Gibbsian excess quantities and a precise specification of mechanical boundary conditions to describe the thermodynamic properties of domain boundaries. Our first-principles calculations show that the O and Hf shuffle arrangement within a domain boundary is closely related to the intermediate shuffle patterns of the homogeneous pathways between ferroelectric variants. Furthermore, the preferred structure within a boundary is very sensitive to local strain constraints imposed by the adjacent ferroelectric variants, leading to highly anisotropic domain boundary energies.

36 MATERIALS SCIENCE↗
NASA NTRS2004

Density, Electrical Conductivity and Viscosity of Hg(sub 0.8)Cd(sub 0.2)Te Melt

The density, viscosity, and electrical conductivity of Hg(sub 0.8)Cd(sub 0.2)Te melt were measures as a function of temperature. A pycnometric method was used to measure the melt density in the temperature range of 1072 to 1122 K. The viscosity and electrical conductivity were determined using a transient torque method from 1068 to 1132 K. The density result from this study is within 0.3% of the published data. However, the current viscosity result is approximately 30% lower than the existing data. The electrical conductivity of Hg(sub 0.8)Cd(sub 0.2)Te melt as a function of temperature, which is not available in the literature, is also determined. The analysis of the temperature dependent electrical conductivity and the relationship between the kinematic viscosity and density indicated that the structure of the melt appeared to be homogeneous when the temperature was above 1090 K. A structural transition occurred in the Hg(sub 0.8)Cd(sub 0.2)Te melt as the temperature was decreased to below 1090 K.

Li, C.↗
NASA NTRS2004

Thermophysical Properties and Structural Transition of Hg(0.8)Cd(0.2)Te Melt

Thermophysical properties, namely, density, viscosity, and electrical conductivity of Hg(sub o.8)Cd(sub 0.2)Te melt were measured as a function of temperature. A pycnometric method was used to measure the melt density in the temperature range of 1072 to 1122 K. The viscosity and electrical conductivity were simultaneously determined using a transient torque method from 1068 to 1132 K. The density result from this study is within 0.3% of the published data. However, the current viscosity result is approximately 30% lower than the existing data. The electrical conductivity of Hg(sub o.8)Cd(sub 0.2)Te melt as a function of temperature, which is not available in the literature, is also determined. The analysis of the temperature dependent electrical conductivity and the relationship between the kinematic viscosity and density indicated that the structure of the melt appeared to be homogeneous when the temperature was above 1090 K. A structural transition occurred in the Hg(sub 0.8)Cd(0.2)Te melt as the temperature was decreased from 1090 K to the liquidus temperature.

Li, C.↗
NASA NTRS2014

Local ISM 3D Distribution and Soft X-ray Background Inferences for Nearby Hot Gas

Three-dimensional (3D) interstellar medium (ISM) maps can be used to locate not only interstellar (IS) clouds, but also IS bubbles between the clouds that are blown by stellar winds and supernovae, and are filled by hot gas. To demonstrate this, and to derive a clearer picture of the local ISM, we compare our recent 3D IS dust distribution maps to the ROSAT diffuse Xray background maps after removal of heliospheric emission. In the Galactic plane, there is a good correspondence between the locations and extents of the mapped nearby cavities and the soft (0.25 keV) background emission distribution, showing that most of these nearby cavities contribute to this soft X-ray emission. Assuming a constant dust to gas ratio and homogeneous 106 K hot gas filling the cavities, we modeled in a simple way the 0.25 keV surface brightness along the Galactic plane as seen from the Sun, taking into account the absorption by the mapped clouds. The data-model comparison favors the existence of hot gas in the solar neighborhood, the so-called Local Bubble (LB). The inferred mean pressure in the local cavities is found to be approx.9,400/cu cm K, in agreement with previous studies, providing a validation test for the method. On the other hand, the model overestimates the emission from the huge cavities located in the third quadrant. Using CaII absorption data, we show that the dust to CaII ratio is very small in those regions, implying the presence of a large quantity of lower temperature (non-X-ray emitting) ionized gas and as a consequence a reduction of the volume filled by hot gas, explaining at least part of the discrepancy. In the meridian plane, the two main brightness enhancements coincide well with the LB's most elongated parts and chimneys connecting the LB to the halo, but no particular nearby cavity is found towards the enhancement in the direction of the bright North Polar Spur (NPS) at high latitude. We searched in the 3D maps for the source regions of the higher energy (0.75 keV) enhancements in the fourth and first quadrants. Tunnels and cavities are found to coincide with the main bright areas, however no tunnel nor cavity is found to match the low-latitude b > or approx. 8deg, brightest part of the NPS. In addition, the comparison between the 3D maps and published spectral data favors a NPS central source region location beyond 230 pc, i.e. at larger distance than usually considered. Those examples illustrate the potential use of more detailed 3D distributions of the nearby ISM for the interpretation of the diffuse soft X-ray background.

Xray Emission↗
NASA NTRS2019

Method for Deriving Telescope Specifications for Earth-Detecting Coronagraphs and Its Use in Prioritizing Technology Development Investments

Different potential exoplanet mission concepts require different enabling and enhancing technologies. Decisions regarding prioritizing the development of these technologies can be made using a Science-Driven Systems-Engineering framework. The white paper makes the following specific recommendations. (1) Any potential telescope/coronagraph combination should develop a wavefront stability error budget using the method described in this white paper. That error budget will inform discussions about what technology development will be needed to enable the mission. (2) Enhancing and enabling technologies requiring investment include: low noise reaction wheels or control moment gyros; micro-thruster technology; active vibration isolation; materials and design practice for making lightweight stiff structures and optical components; 200-hertz wavefront sensing and control; 500-hertz sub-picometer-precision edge sensor and position actuators; non-destructive process to quantify CTE (Coefficient of Thermal Expansion) homogeneity of 4-meter class mirrors to an uncertainty of plus or minus 1 parts per billion per degree Kelvin over a 100 by 100 sampling; laser gauge positional metrology system; and predictive active thermal control.

Space Mirror Technology↗
DOE OSTI2023

11-th order of accuracy for numerical solution of 3-D Poisson equation with irregular interfaces on unfitted Cartesian meshes

For the first time the optimal local truncation error method (OLTEM) with 125-point stencils and unfitted Cartesian meshes has been developed in the general 3-D case for the Poisson equation for heterogeneous materials with smooth irregular interfaces. The 125-point stencils equations that are similar to those for quadratic finite elements are used for OLTEM. The interface conditions for OLTEM are imposed as constraints at a small number of interface points and do not require the introduction of additional unknowns, i.e., the sparse structure of global discrete equations of OLTEM is the same for homogeneous and heterogeneous materials. The stencils coefficients of OLTEM are calculated by the minimization of the local truncation error of the stencil equations. These derivations include the use of the Poisson equation for the relationship between the different spatial derivatives. Such a procedure provides the maximum possible accuracy of the discrete equations of OLTEM. In contrast to known numerical techniques with quadratic elements and third order of accuracy on conforming and unfitted meshes, OLTEM with the 125-point stencils provides 11-th order of accuracy, i.e., an extremely large increase in accuracy by 8 orders for similar stencils. The numerical results show that OLTEM yields much more accurate results than high-order finite elements with much wider stencils. The increased numerical accuracy of OLTEM leads to an extremely large increase in computational efficiency. Additionally, a new post-processing procedure with the 125-point stencil has been developed for the calculation of the spatial derivatives of the primary function. The post-processing procedure includes the minimization of the local truncation error and the use of the Poisson equation. It is demonstrated that the use of the partial differential equation (PDE) for the 125-point stencils improves the accuracy of the spatial derivatives by 6 orders compared to post-processing without the use of PDE as in existing numerical techniques. At an accuracy of 0.1% for the spatial derivatives, OLTEM reduces the number of degrees of freedom by 900 - 4∙10 6 times compared to quadratic finite elements. The developed post-processing procedure can be easily extended to unstructured meshes and can be independently used with existing post-processing techniques (e.g., with finite elements).

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1975

Almost periodic solutions to difference equations

The theory of Massera and Schaeffer relating the existence of unique almost periodic solutions of an inhomogeneous linear equation to an exponential dichotomy for the homogeneous equation was completely extended to discretizations by a strongly stable difference scheme. In addition it is shown that the almost periodic sequence solution will converge to the differential equation solution. The preceding theory was applied to a class of exponentially stable partial differential equations to which one can apply the Hille-Yoshida theorem. It is possible to prove the existence of unique almost periodic solutions of the inhomogeneous equation (which can be approximated by almost periodic sequences) which are the solutions to appropriate discretizations. Two methods of discretizations are discussed: the strongly stable scheme and the Lax-Wendroff scheme.

Bayliss, A.↗
DOE OSTI2022

Theoretical Modeling of Electrochemical Proton-Coupled Electron Transfer

Proton-coupled electron transfer (PCET) plays an essential role in a wide range of electrocatalytic processes. Here, a vast array of theoretical and computational methods have been developed to study electrochemical PCET. These methods can be used to calculate redox potentials and pKa values for molecular electrocatalysts, proton-coupled redox potentials and bond dissociation free energies for PCET at metal and semiconductor interfaces, and reorganization energies associated with electrochemical PCET. Periodic density functional theory can also be used to compute PCET activation energies and perform molecular dynamics simulations of electrochemical interfaces. Various approaches for maintaining a constant electrode potential in electronic structure calculations and modeling complex interactions in the electric double layer (EDL) have been developed. Theoretical formulations for both homogeneous and heterogeneous electrochemical PCET spanning the adiabatic, nonadiabatic, and solvent-controlled regimes have been developed and provide analytical expressions for the rate constants and current densities as functions of applied potential. The quantum mechanical treatment of the proton and inclusion of excited vibronic states have been shown to be critical for describing experimental data, such as Tafel slopes and potential dependent kinetic isotope effects. The calculated rate constants can be used as input to microkinetic models and voltammogram simulations to elucidate complex electrocatalytic processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

“Seeing Is Believing”—In-Depth Analysis by Co-Imaging of Periodically-Poled X-Cut Lithium Niobate Thin Films

Nonlinear and quantum optical devices based on periodically-poled thin film lithium niobate (PP-TFLN) have gained considerable interest lately, due to their significantly improved performance as compared to their bulk counterparts. Nevertheless, performance parameters such as conversion efficiency, minimum pump power, and spectral bandwidth strongly depend on the quality of the domain structure in these PP-TFLN samples, e.g., their homogeneity and duty cycle, as well as on the overlap and penetration depth of domains with the waveguide mode. Hence, in order to propose improved fabrication protocols, a profound quality control of domain structures is needed that allows quantifying and thoroughly analyzing these parameters. In this paper, we propose to combine a set of nanometer-to-micrometer-scale imaging techniques, i.e., piezoresponse force microscopy (PFM), second-harmonic generation (SHG), and Raman spectroscopy (RS), to access the relevant and crucial sample properties through cross-correlating these methods. Based on our findings, we designate SHG to be the best-suited standard imaging technique for this purpose, in particular when investigating the domain poling process in x-cut TFLNs. While PFM is excellently recommended for near-surface high-resolution imaging, RS provides thorough insights into stress and/or defect distributions, as associated with these domain structures. In this context, our work here indicates unexpectedly large signs for internal fields occurring in x-cut PP-TFLNs that are substantially larger as compared to previous observations in bulk LN.

Reitzig, Sven (ORCID:0000000286970379)↗
NASA NTRS1971

Plate measurement techniques and reduction methods used by the West German satellite observers, and resulting consequences for the observation

The West German tracking stations are equipped with ballistic cameras. Plate measurement and plate reduction must therefore follow photogrammetric methods. Approximately 100 star positions and 200 satellite positions are measured on each plate. The mathematical model for spatial rotation of the bundle of rays is extended by including terms for distortion and internal orientation of the camera as well as by providing terms for refraction which are computed for the measured coordinates of the star positions on the plate. From the measuring accuracy of the plate coordinates it follows that the timing accuracy for the exposures has to be about one millisecond, in order to obtain a homogeneous system.

Deker, H.↗
NASA NTRS1977

Boundary layer integral matrix procedure: Verification of models

The three turbulent models currently available in the JANNAF version of the Aerotherm Boundary Layer Integral Matrix Procedure (BLIMP-J) code were studied. The BLIMP-J program is the standard prediction method for boundary layer effects in liquid rocket engine thrust chambers. Experimental data from flow fields with large edge-to-wall temperature ratios are compared to the predictions of the three turbulence models contained in BLIMP-J. In addition, test conditions necessary to generate additional data on a flat plate or in a nozzle are given. It is concluded that the Cebeci-Smith turbulence model be the recommended model for the prediction of boundary layer effects in liquid rocket engines. In addition, the effects of homogeneous chemical reaction kinetics were examined for a hydrogen/oxygen system. Results show that for most flows, kinetics are probably only significant for stoichiometric mixture ratios.

Bonnett, W. S.↗
NASA NTRS2021

T0TEM - T0 Test Evaluation Module Development and Verification

Transition temperature testing of ferritic steels evaluates the ductile to brittle transition temperature, where the behavior of the steel changes from controlled ductile tearing to uncontrollable brittle fracture. This testing is governed by ASTM (American Society of Testing and Materials) E1921 standard. The calculations and plots required by this standard are iterative in nature and require significant effort to produce by standard hand calculations. In addition to analysis of a complete data set, intermediate analysis during testing is beneficial to determine optimal test temperatures. Given the exhaustive nature of calculating the transition temperature, being able to quickly update target temperatures is a significant benefit to not only the quality of tests, but the number of required tests as well. T0 Test Evaluation Module (T0TEM) v1.5 is a software application created under the Layered Pressure Vessel (LPV) certification effort. To reduce the analysis time of transition temperature test data sets producedfor this effort, T0TEM was created to calculate the E1921 Master Curve along with all required data and validity checks. By creating this program, hundreds of hours of analysis time were saved. In addition, the creation of a standard program provided a significant improvement in the consistency with which results were reported. T0TEM also calculates the results and plots required for the E1921 inhomogeneity annex to determine whether a material behaves in a homogenous manner. This program was created by Levi Shelton and Cameron Bosley at NASA, with input and review from the E1921 committee. The results generated by T0TEM were compared to the validation data sets provided by ASTM with good concurrence. ASTM committee members have reviewed and applied T0TEM to other data sets with satisfactory results. T0TEM was originally released to the NASA Software Repository and publicly via SourceForge in May of 2020. Version 1.5 was released in April of 2021 with minor functionality updates and additional statistical analysis methods.

Levi Shelton↗
NASA NTRS1994

A new method for failure prediction of SR-200 beryllium sheet structures

Contemporary applications of failure criteria frequently incorporate two-dimensional or simplified three-dimensional methodologies for prediction of stresses. Motivation behind the development of a new multi-dimensional failure criterion is due mainly to the lack of a sufficiently accurate mathematical tool that accounts for the behavior of brittle material with anisotropic properties. Such a criterion should be able to provide a reliable maximum load estimate so that design of the structure is not penalized in terms of excessive weight requirements. The failure criterion developed is represented by a fracture surface in a six-dimensional stress space. The criterion is applied for failure prediction of SR-200 beryllium sheet structures, a non-homogeneous orthotropic material used widely in space applications. Two experiments are used to verify the criterion.

Papados, P. P.↗
DOE OSTI2025

Cathode Upcycling for Direct Recycling of Lithium‐Ion Batteries Using a Precipitation Approach

With the increased production of electric vehicles to reduce carbon emissions, the lithium-ion battery market to supply those vehicles has grown dramatically. To enhance battery sustainability and circularity, direct recycling methods aim to recover intact cathode materials. However, end-of-life cathode materials are typically 15–20 years old and often have lower energy density compared to current cathode materials. To address this challenge, a rapid precipitation process is developed to boost energy density by converting low Ni-compositions, LiNi 0.33 Co 0.33 Mn 0.33 O 2 (NMC111), into higher Ni-compositions (NMC622). This process forms a Ni-rich coating on cathode particles that diffuses into the core upon high-temperature relithiation, increasing compositional homogeneity. The upcycling process leverages existing infrastructure, offering low capital cost and minimal additional chemical input. Through ex situ tomographic transmission X-ray microscopy (TXM), 3D Ni:Co elemental mixing is quantified, confirming that elemental content evens at the secondary particle level with a mean NMC622 composition upon relithiation. However, elemental gradients remain in the single crystalline primary particles. Ex situ high-resolution and in situ wide-angle X-ray diffraction reveals concurrent structural changes during the relithiation process. These findings provide key insights into the structural and chemical mechanisms of elemental diffusion to obtain further improvements of increased capacity and retention through compositional conversion of cathode materials.

Cathode Upcycling↗
NASA NTRS1986

Group-kinetic theory of turbulence

The two phases are governed by two coupled systems of Navier-Stokes equations. The couplings are nonlinear. These equations describe the microdynamical state of turbulence, and are transformed into a master equation. By scaling, a kinetic hierarchy is generated in the form of groups, representing the spectral evolution, the diffusivity and the relaxation. The loss of memory in formulating the relaxation yields the closure. The network of sub-distributions that participates in the relaxation is simulated by a self-consistent porous medium, so that the average effect on the diffusivity is to make it approach equilibrium. The kinetic equation of turbulence is derived. The method of moments reverts it to the continuum. The equation of spectral evolution is obtained and the transport properties are calculated. In inertia turbulence, the Kolmogoroff law for weak coupling and the spectrum for the strong coupling are found. As the fluid analog, the nonlinear Schrodinger equation has a driving force in the form of emission of solitons by velocity fluctuations, and is used to describe the microdynamical state of turbulence. In order for the emission together with the modulation to participate in the transport processes, the non-homogeneous Schrodinger equation is transformed into a homogeneous master equation. By group-scaling, the master equation is decomposed into a system of transport equations, replacing the Bogoliubov system of equations of many-particle distributions. It is in the relaxation that the memory is lost when the ensemble of higher-order distributions is simulated by an effective porous medium. The closure is thus found. The kinetic equation is derived and transformed into the equation of spectral flow.

Tchen, C. M.↗