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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Calculating and Characterizing the Charge Distributions in Solids

Accurate estimation of the partial atomic charges on metal centers is useful for understanding electronic and catalytic properties of materials. However, different methods of calculating these charges may give quite different results; this issue has been more widely studied for molecules than for solids. Here we study the charges on the metal centers of a test set of 18 solids containing transition metals by using density functional theory with several density functionals (PBE, PBE+U, TPSS, revTPSS, HLE17, revM06-L, B3LYP, B3LYP*, and other exchange-modified B3LYP functionals) and four charge models (Bader, Hirshfeld, CM5, and DDEC6). The test set contains 12 systems with nonmagnetic metal centers (eight metal oxides (MO 2 ), two metal sulfides (MS 2 ), and two metal selenides (MSe 2 )) and six ferromagnetic transition metal complexes. Our study shows that, among the four types of charges, Bader charges are the highest and Hirshfeld charges are the lowest for all the systems, regardless of the functional being used. The CM5 charges are bigger than DDEC6 charges for MX 2 with M = Ti or Mo and X = S or Se, but for the other 14 cases they are lower. We found that the most of the systems are sensitive to the Hubbard U parameters in PBE+U and to the percentage X of Hartree–Fock exchange in exchange-modified B3LYP; as we increase U or X, the charges on the metal atoms in MX 2 increase steadily. Testing different density functionals shows charges calculated with higher Hubbard U parameters in PBE+U are comparable to B3LYP (with 20% Hartree–Fock exchange). Among four meta-GGA functionals studied, the charges with HLE17 have the closest agreement with B3LYP. In conclusion, the variation of charges with choice of charge model is greater than the variation with choice of density functional.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Modeling and characterizing anisotropic inclusion orientation in heterogeneous material via directional cluster functions and stochastic microstructure reconstruction

We present a framework to model and characterize the microstructure of heterogeneous materials with anisotropic inclusions of secondary phases based on the directional correlation functions of the inclusions. Specifically, we have devised an efficient method to incorporate both directional two-point correlation functions S{sub 2} and directional two-point cluster functions C{sub 2} that contain non-trivial topological connectedness information into the simulated annealing microstructure reconstruction procedure. Our framework is applied to model an anisotropic aluminum alloy and the accuracy of the reconstructed structural models is assessed by quantitative comparison with the actual microstructure obtained via x-ray tomography. We show that incorporation of directional clustering information via C{sub 2} significantly improves the accuracy of the reconstruction. In addition, a set of analytical “basis” correlation functions are introduced to approximate the actual S{sub 2} and C{sub 2} of the material. With the proper choice of basis functions, the anisotropic microstructure can be represented by a handful of parameters including the effective linear sizes of the iron-rich and silicon-rich inclusions along three orthogonal directions. This provides a general and efficient means for heterogeneous material modeling that enables one to significantly reduce the data set required to characterize the anisotropic microstructure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Qubit Assignment Using Time Reversal

As quantum computers with large numbers of qubits become increasingly available, experiments executed on a given device may not utilize all available qubits. In this case, the outcome of executing a quantum program will depend on the ability to efficiently select a subset of high-performing physical qubits. For any given quantum program and device there are many ways to assign physical qubits for execution of the program, and assignments will differ in performance due to the variability in quality across qubits and entangling operations on a single device. Evaluating the performance of each assignment using fidelity estimation introduces significant experimental overhead and will be infeasible for many applications, while relying on standard device benchmarks provides incomplete information about the performance of any specific program. Furthermore, the number of possible assignments grows combinatorially in the number of qubits on the device and in the program, motivating the use of heuristic optimization techniques. We demonstrate a practical solution to the problem of qubit assignment by using simulated annealing with a cost function based on the Loschmidt echo, a diagnostic that measures the reversibility of a quantum process. We provide theoretical justification for this choice of cost function by demonstrating that the optimal qubit assignment coincides with the optimal qubit assignment based on state fidelity in the weak error limit, and we provide experimental justification using diagnostics performed on Google’s superconducting qubit devices. We then establish the performance of simulated annealing for qubit assignment using classical simulations of noisy devices as well as optimization experiments performed on a quantum processor. Our results demonstrate that the use of Loschmidt echoes and simulated annealing provides a scalable and flexible approach to optimizing qubit assignment on near-term hardware.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2026

Diffusion Quantum Monte Carlo Calculation of the Austenite and Martensite Phases of NiTi

NiTi is a promising material for smart and active technologies due to its exhibition of the shape memory effect, superelasticity, and biocompatibility. The shape memory effect is tied to the reversible transition between the austenite and martensite phases. A major research direction is to alloy NiTi with Zr, Hf, Pd, Pt, etc., in order to tune the martensitic transition temperature (MTT). Modeling the MTT from first principles is challenging because the lattice dynamics is complicated by anharmonicity and various low-energy structures. Using density functional theory, the energy difference between the austenite and martensite phases of NiTi varies by up to 100 meV/atom depending on the choice of density functional, which is of the same order of the energy difference itself. Consequently, free energy calculations with different functionals can result in estimates of the MTT that vary by several hundred K. Using diffusion quantum Monte Carlo, we calculated the energy difference between the B2 and B19' structures of NiTi to be 70.9 +- 2.5 meV/atom.

Kevin K Ly↗
DOE OSTI2022

Data-Centric Approach to Capture Non-Polynomial Nonlinear Dynamics

We propose an analytical construction of observable functions in the extended dynamic mode decomposition (EDMD) algorithm. EDMD is a numerical method for approximating the spectral properties of the Koopman operator. The choice of observable functions is fundamental for applying EDMD to nonlinear problems arising in systems and control. Existing methods either start from a set of dictionary functions and look for the subset that best fits the underlying nonlinear dynamics or rely on machine learning algorithms to “learn” observable functions. Conversely, in this paper, we start from the dynamical system model and lift it through the Lie derivatives, rendering it into a polynomial form. This proposed transformation into a polynomial form is exact and provides an adequate set of observable functions. The strength of the proposed approach is its applicability to a broader class of nonlinear dynamical systems, particularly those with nonpolynomial functions and compositions thereof. Moreover, it retains the physical interpretability of the underlying dynamical system and can be readily integrated into existing numerical libraries. We demonstrate the proposed approach with an application to electric power systems. The modeled system consists of a single generator connected to an infinite bus, where nonlinear terms include sine and cosine functions. The results demonstrate the effectiveness of the proposed procedure in off-attractor nonlinear dynamics for estimation and prediction; the observable functions obtained from the proposed construction outperform methods that use dictionary functions comprising monomials or radial basis functions.

extended dynamic mode decomposition↗
DOE OSTI2016

How Accurate Are the Minnesota Density Functionals for Noncovalent Interactions, Isomerization Energies, Thermochemistry, and Barrier Heights Involving Molecules Composed of Main-Group Elements?

The 14 Minnesota density functionals published between the years 2005 and early 2016 are benchmarked on a comprehensive database of 4986 data points (84 data sets) involving molecules composed of main-group elements. The database includes noncovalent interactions, isomerization energies, thermochemistry, and barrier heights, as well as equilibrium bond lengths and equilibrium binding energies of noncovalent dimers. Additionally, the sensitivity of the Minnesota density functionals to the choice of basis set and integration grid is explored for both noncovalent interactions and thermochemistry. By and large, the main strength of the hybrid Minnesota density functionals is that the best ones provide very good performance for thermochemistry (e.g., M06-2X), barrier heights (e.g., M08-HX, M08-SO, MN15), and systems heavily characterized by self-interaction error (e.g., M06-2X, M08-HX, M08-SO, MN15), while the main weakness is that none of them are state-of-the-art for the full spectrum of noncovalent interactions and isomerization energies (although M06-2X is recommended from the 10 hybrid Minnesota functionals). Similarly, the main strength of the local Minnesota density functionals is that the best ones provide very good performance for thermochemistry (e.g., MN15-L), barrier heights (e.g., MN12-L), and systems heavily characterized by self-interaction error (e.g., MN12-L and MN15-L), while the main weakness is that none of them are state-of-the-art for the full spectrum of noncovalent interactions and isomerization energies (although M06-L is clearly the best from the four local Minnesota functionals). Finally, as an overall guide, M06-2X and MN15 are perhaps the most broadly useful hybrid Minnesota functionals, while M06-L and MN15-L are perhaps the most broadly useful local Minnesota functionals, although each has different strengths and weaknesses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Nonparametric variational optimization of reaction coordinates

State of the art realistic simulations of complex atomic processes commonly produce trajectories of large size, making the development of automated analysis tools very important. A popular approach aimed at extracting dynamical information consists of projecting these trajectories into optimally selected reaction coordinates or collective variables. For equilibrium dynamics between any two boundary states, the committor function also known as the folding probability in protein folding studies is often considered as the optimal coordinate. To determine it, one selects a functional form with many parameters and trains it on the trajectories using various criteria. A major problem with such an approach is that a poor initial choice of the functional form may lead to sub-optimal results. Here, we describe an approach which allows one to optimize the reaction coordinate without selecting its functional form and thus avoiding this source of error.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

Analysis of altimetry over the Aral Sea

Satellite based altimetric data taken by GEOS-3, SEASAT, and GEOSAT over the Aral Sea are analyzed and a least squares collocation technique is used to predict the geoid undulations on a 0.25 by 0.25 degree grid and to transform these geoid undulations to free air gravity anomalies. Rapp's 180 by 180 geopotential model is taken as the empirical model. The collocation procedure is performed with a set of local residual empirical covariance functions. For comparison, Rapp's global covariance functions and Jordan's self-consistent theoretical covariance functions based on Jordan's formulation and on locally derived parameters are also used to grid geoid undulations and to predict gravity anomalies. The sensitivity of the collocation results to the choice of covariance functions is discussed.

Au, Andrew Y.↗
NASA NTRS1997

The Vibrational Frequencies of CaO2, ScO2, and TiO2: A Comparison of Theoretical Methods

The vibrational frequencies of several states of CaO2, ScO2, and TiO2 are computed at using density functional theory (DFT), the Hatree-Fock approach, second order Moller-Plesset perturbation theory (MP2), and the complete-active-space self-consistent-field theory. Three different functionals are used in the DFT calculations, including two hybrid functionals. The coupled cluster singles and doubles approach including the effect of unlinked triples, determined using perturbation theory, is applied to selected states. The Becke-Perdew 86 functional appears to be the cost effective method of choice, although even this functional does not perform well for one state of CaO2. The MP2 approach is significantly inferior to the DFT approaches.

Rosi, Marzio↗
NASA NTRS1981

N-stream approximations to radiative transfer

Schuster's two-stream approximation (1905) is first derived from Chandrasekhar's radiative transfer equation (1950), and then extended to an arbitrary number of streams. The resulting technique for solving the transfer function similar to the discrete ordinate and spherical harmonic methods, is useful for modeling atmospheres with complicated phase functions and moderate optical depths. The resulting n coupled linear differential equations are simple and consume less computer time than other approximations, yet have the same required accuracy. The approximation is also flexible with respect to the choice of patch functions, and no approximations are made on the form of the phase function, other than its expansion into Legendre polynomials. A four-stream approximation is evaluated for a Henyey-Greenstein phase function with an asymmetry factor equal to 0.5.

Acquista, C.↗
NASA NTRS1958

Application of the Method of Coordinate Perturbation to Unsteady Duct Flow

The method of coordinate perturbation is applied to the unsteady flow of a compressible fluid in ducts of variable cross section. Solutions, in the form of perturbation series, are obtained for unsteady flows in ducts for which the logarithmic derivative of area variation with respect to the space coordinate is a function of the 'smallness' parameter of the perturbation series. This technique is applied to the problem of the interaction of a disturbance and a shock wave in a diffuser flow. It is found that, for a special choice of the function describing the disturbance, the path of the shock wave can be expressed in closed form to first order. The method is then applied to the determination of the flow field behind a shock wave moving on a prescribed path in the x,t-plane. Perturbation series solutions for quite general paths are developed. The perturbation series solutions are compared with the more exact solutions obtained by the application of the method of characteristics. The approximate solutions are shown to be in reasonably accurate agreement with the solutions obtained by the method of characteristics.

Himmel, Seymour C.↗
NASA NTRS1995

Estimating errors in least-squares fitting

While least-squares fitting procedures are commonly used in data analysis and are extensively discussed in the literature devoted to this subject, the proper assessment of errors resulting from such fits has received relatively little attention. The present work considers statistical errors in the fitted parameters, as well as in the values of the fitted function itself, resulting from random errors in the data. Expressions are derived for the standard error of the fit, as a function of the independent variable, for the general nonlinear and linear fitting problems. Additionally, closed-form expressions are derived for some examples commonly encountered in the scientific and engineering fields, namely ordinary polynomial and Gaussian fitting functions. These results have direct application to the assessment of the antenna gain and system temperature characteristics, in addition to a broad range of problems in data analysis. The effects of the nature of the data and the choice of fitting function on the ability to accurately model the system under study are discussed, and some general rules are deduced to assist workers intent on maximizing the amount of information obtained form a given set of measurements.

Richter, P. H.↗
DOE OSTI2012

Linearization of dose-response curve of the radiochromic film dosimetry system

Purpose: Despite numerous advantages of radiochromic film dosimeter (high spatial resolution, near tissue equivalence, low energy dependence) to measure a relative dose distribution with film, one needs to first measure an absolute dose (following previously established reference dosimetry protocol) and then convert measured absolute dose values into relative doses. In this work, we present result of our efforts to obtain a functional form that would linearize the inherently nonlinear dose-response curve of the radiochromic film dosimetry system. Methods: Functional form [{zeta}= (-1){center_dot}netOD{sup (2/3)}/ln(netOD)] was derived from calibration curves of various previously established radiochromic film dosimetry systems. In order to test the invariance of the proposed functional form with respect to the film model used we tested it with three different GAFCHROMIC Trade-Mark-Sign film models (EBT, EBT2, and EBT3) irradiated to various doses and scanned on a same scanner. For one of the film models (EBT2), we tested the invariance of the functional form to the scanner model used by scanning irradiated film pieces with three different flatbed scanner models (Epson V700, 1680, and 10000XL). To test our hypothesis that the proposed functional argument linearizes the response of the radiochromic film dosimetry system, verification tests have been performed in clinical applications: percent depth dose measurements, IMRT quality assurance (QA), and brachytherapy QA. Results: Obtained R{sup 2} values indicate that the choice of the functional form of the new argument appropriately linearizes the dose response of the radiochromic film dosimetry system we used. The linear behavior was insensitive to both film model and flatbed scanner model used. Measured PDD values using the green channel response of the GAFCHROMIC Trade-Mark-Sign EBT3 film model are well within {+-}2% window of the local relative dose value when compared to the tabulated Cobalt-60 data. It was also found that criteria of 3%/3 mm for an IMRT QA plan and 3%/2 mm for a brachytherapy QA plan are passing 95% gamma function points. Conclusions: In this paper, we demonstrate the use of functional argument to linearize the inherently nonlinear response of a radiochromic film based reference dosimetry system. In this way, relative dosimetry can be conveniently performed using radiochromic film dosimetry system without the need of establishing calibration curve.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Compositional bowing of band energies and their deformation potentials in strained InGaAs ternary alloys: A first-principles study

Using first-principles calculations, we show that the conduction and valence band energies and their deformation potentials exhibit a non-negligible compositional bowing in strained ternary semiconductor alloys such as InGaAs. The electronic structure of these compounds has been calculated within the framework of local density approximation and hybrid functional approach for large cubic supercells and special quasi-random structures, which represent two kinds of model structures for random alloys. We find that the predicted bowing effect for the band energy deformation potentials is rather insensitive to the choice of the functional and alloy structural model. The direction of bowing is determined by In cations that give a stronger contribution to the formation of the In{sub x}Ga{sub 1−x}As valence band states with x ≳ 0.5, compared to Ga cations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Modeling the Demand for E85 in the United States

How demand for E85 might evolve in the future in response to changing economics and policies is an important subject to include in the National Energy Modeling System (NEMS). This report summarizes a study to develop an E85 choice model for NEMS. Using the most recent data from the states of Minnesota, North Dakota, and Iowa, this study estimates a logit model that represents E85 choice as a function of prices of E10 and E85, as well as fuel availability of E85 relative to gasoline. Using more recent data than previous studies allows a better estimation of non-fleet demand and indicates that the price elasticity of E85 choice appears to be higher than previously estimated. Based on the results of the econometric analysis, a model for projecting E85 demand at the regional level is specified. In testing, the model produced plausible predictions of US E85 demand to 2040.

Liu, Changzheng↗
DOE OSTI2018

The double pentaladder integral to all orders

We compute dual-conformally invariant ladder integrals that are capped off by pentagons at each end of the ladder. Such integrals appear in six-point amplitudes in planar N = 4 super-Yang-Mills theory. We provide exact, finite-coupling formulas for the basic double pentaladder integrals as a single Mellin integral over hypergeometric functions. For particular choices of the dual conformal cross ratios, we can evaluate the integral at weak coupling to high loop orders in terms of multiple polylogarithms. We argue that the integrals are exponentially suppressed at strong coupling. Here in this paper, we describe the space of functions that contains all such double pentaladder integrals and their derivatives, or coproducts. This space, a prototype for the space of Steinmann hexagon functions, has a simple algebraic structure, which we elucidate by considering a particular discontinuity of the functions that localizes the Mellin integral and collapses the relevant symbol alphabet. This function space is endowed with a coaction, both perturbatively and at finite coupling, which mixes the independent solutions of the hypergeometric differential equation and constructively realizes a coaction principle of the type believed to hold in the full Steinmann hexagon function space.

1/N Expansion↗
DOE OSTI2022

A Decision-Making Machine Learning Approach in Hermite Spectral Approximations of Partial Differential Equations

The accuracy and effectiveness of Hermite spectral methods for the numerical discretization of partial differential equations on unbounded domains are strongly affected by the amplitude of the Gaussian weight function employed to describe the approximation space. This is particularly true if the problem is under-resolved, i.e., there are no enough degrees of freedom. The issue becomes even more crucial when the equation under study is time-dependent, forcing in this way the choice of Hermite functions where the corresponding weight depends on time. In order to adapt dynamically the approximation space, it is here proposed an automatic decision-making process that relies on machine learning techniques, such as deep neural networks and support vector machines. The algorithm is numerically tested with success on a simple 1D problem, but the main goal is its exportability in the context of more serious applications. Here we also show at the end an application in the framework of plasma physics.

97 MATHEMATICS AND COMPUTING↗