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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 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Adjoint DSMC for nonlinear Boltzmann equation constrained optimization

Applications for kinetic equations such as optimal design and inverse problems often involve finding unknown parameters through gradient-based optimization algorithms. Based on the adjoint-state method, we derive two different frameworks for approximating the gradient of an objective functional constrained by the nonlinear Boltzmann equation. While the forward problem can be solved by the DSMC method, it is difficult to efficiently solve the high-dimensional continuous adjoint equation obtained by the “optimize-then-discretize” approach. This challenge motivates us to propose an adjoint DSMC method following the “discretize-then-optimize” approach for Boltzmann-constrained optimization. We also analyze the properties of the two frameworks and their connections. Here, several numerical examples are presented to demonstrate their accuracy and efficiency.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Testing thermal gradient driving force for grain boundary migration using molecular dynamics simulations

Strong thermal gradients in low-thermal-conductivity ceramics may drive extended defects, such as grain boundaries and voids, to migrate in preferential directions. In this work, molecular dynamics simulations are conducted to study thermal gradient driven grain boundary migration and to verify a previously proposed thermal gradient driving force equation, using uranium dioxide as a model system. It is found that a thermal gradient drives grain boundaries to migrate up the gradient and the migration velocity increases under a constant gradient owing to the increase in mobility with temperature. Different grain boundaries migrate at very different rates due to their different intrinsic mobilities. The extracted mobilities from the thermal gradient driven simulations are compared with those calculated from two other well-established methods and good agreement between the three different methods is found, demonstrating that the theoretical equation of the thermal gradient driving force is valid, although a correction of one input parameter should be made. The discrepancy in the grain boundary mobilities between modeling and experiments is also discussed.

36 MATERIALS SCIENCE↗
NASA NTRS2002

HPLC/ESI-quadrupole ion trap mass spectrometry for characterization and direct quantification of amphoteric and nonionic surfactants in aqueous samples

An amphoteric (cocamidopropylbetaine, CAPB) and a nonionic (alcohol polyethoxylate, AE) surfactant were characterized by electrospray ionization quadrupole ion trap mass spectrometry (ESI-MS) as to their homologue distribution and ionization/fragmentation chemistry. Quantitative methods involving reversed-phase gradient HPLC and (+)ESI-MSn were developed to directly determine these surfactants in hydroponic plant growth medium that received simulated graywater. The predominant homologues, 12 C alkyl CAPB and 9 EO AE, were monitored to represent the total amount of the respective surfactants. The methods demonstrated dynamic linear ranges of 0.5-250 ng (r2 > 0.996) for CAPB and 8-560 ng (r2 > 0.998) for AE homologue mixture, corresponding to minimum quantification limits of 25 ppb CAPB and 0.4 ppm AE with 20-microL injections. This translated into an even lower limit for individual components due to the polydispersive nature of the surfactants. The procedure was successfully employed for the assessment of CAPB and AE biodegradation in a hydroponic plant growth system used as a graywater bioreactor.

NASA Discipline Life Support Systems↗
DOE OSTI2016

An inverse problem strategy based on forward model evaluations: Gradient-based optimization without adjoint solves

This study presents a new nonlinear programming formulation for the solution of inverse problems. First, a general inverse problem formulation based on the compliance error functional is presented. The proposed error functional enables the computation of the Lagrange multipliers, and thus the first order derivative information, at the expense of just one model evaluation. Therefore, the calculation of the Lagrange multipliers does not require the solution of the computationally intensive adjoint problem. This leads to significant speedups for large-scale, gradient-based inverse problems.

42 ENGINEERING↗
DOE OSTI2015

Oscillator strengths, first-order properties, and nuclear gradients for local ADC(2)

We describe theory and implementation of oscillator strengths, orbital-relaxed first-order properties, and nuclear gradients for the local algebraic diagrammatic construction scheme through second order. The formalism is derived via time-dependent linear response theory based on a second-order unitary coupled cluster model. The implementation presented here is a modification of our previously developed algorithms for Laplace transform based local time-dependent coupled cluster linear response (CC2LR); the local approximations thus are state specific and adaptive. The symmetry of the Jacobian leads to considerable simplifications relative to the local CC2LR method; as a result, a gradient evaluation is about four times less expensive. Test calculations show that in geometry optimizations, usually very similar geometries are obtained as with the local CC2LR method (provided that a second-order method is applicable). As an exemplary application, we performed geometry optimizations on the low-lying singlet states of chlorophyllide a.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

Research on diabatic initialization

The objective of this research project is to contribute to improvement in the synoptic analyses in the tropics for numerical weather prediction and climate research. In addition to a prediction model, four dimensional data assimilation systems have two principal components. One is objective analysis and the other is initialization. Various methods of objective analysis are designed primarily to analyze the mass and rotational wind fields. Methods of initialization are developed to obtain the irrotational wind and its associated vertical velocity field which are balanced with the mass field and free from meteorological noise. There are essentially three approaches to the problem of initialization: quasi-geostrophic theory, bounded derivative method and nonlinear normal mode method. In the midlatitudes, these approaches generally produce satisfactory results even without diabatic effects for large-scale motions. In the tropics, the situation is quite different from that in the midlatitudes. Because of a small magnitude of the Coriolis parameter and a weak horizontal temperature gradient in the tropics, any method of initialization must incorporate diabatic effects. In fact, it can be said that understanding the problem of diabatic initialization is the key to improving the analysis and weather forecasting in the tropics.

Kasahara, Akira↗
DOE OSTI2021

Dataset from: "Adjoint methods for quasisymmetry of vacuum fields on a surface"

Adjoint methods can speed up stellarator optimisation by providing gradient information more efficiently compared to finite-difference evaluations. Adjoint methods are herein applied to vacuum magnetic fields, with objective functions targeting quasisymmetry and a rotational transform value on a surface. To measure quasisymmetry, a novel way of evaluating approximate flux coordinates on a single flux surface without the assumption of a neighbourhood of flux surfaces is proposed. The shape gradients obtained from the adjoint formalism are evaluated numerically and verified against finite-difference evaluations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Completeness and coverage of open-access freshwater fish distribution data in the United States

Aim: Primary biodiversity data constitute observations of particular species at given points in space and time. Open-access databases provide unprecedented access to these data, but their utility depends on how complete species inventories are at a given surveying resolution and how uniformly distributed surveys are in space and time. Our aim was to characterize the completeness of freshwater fish data across spatial scales and among habitat types (lotic stream reaches and lentic waterbodies), and assess coverage bias in space and time. Location: Freshwater habitats of the contiguous United States. Methods: We compiled fish occurrence records from the Global Biodiversity Information Facility (GBIF), the Multi-state Aquatic Resources Information Server (MARIS), and three federally-administered surveys (EMAP, NAQWA, NRS). Next, we evaluated survey completeness across seven spatial resolutions representing nested stream catchments, and separately for lotic and lentic habitats. Lastly, we tested for bias in survey coverage along environmental and temporal gradients for each habitat type. Results: A total of 39,855,157 records representing 1925 species were available from 1800 to 2014. The percent of catchments surveyed increased as spatial resolution decreased while the density of occurrence records within surveyed catchments decreased. Species richness also increased with catchment size consistent with putative species–area relationships. Occurrence records were distributed among 72,114 lotic reaches and 3,325 lentic waterbodies throughout the contiguous US. Seven percent (N=5,055) of surveyed lotic reaches and 23% (N=771) of surveyed lentic waterbodies were well-surveyed based on the most conservative thresholds for two completeness indices. Most well-surveyed lotic reaches (95%) and undammed lentic waterbodies (97%) were completed since 1980, and most were surveyed during only one 20-year time interval (83% and 56% for lotic and lentic waterbodies, respectively). Coverage analyses indicated that contemporary and future climates corresponding to regions along the west coast and gulf coast are the most under-represented for both lotic and lentic habitats. Small lentic waterbodies (surface area < 0.1 km2) are also under-represented. Main Conclusions: Contemporary surveys of lotic reaches and, to a lesser extent, lentic waterbodies are plentiful and generally representative of climatic and landscape characteristics. Data compilation efforts should focus on adding historical data to public repositories. Clustering of well-surveyed waterbodies in MARIS-participating states highlights the value of state-agency data and demonstrates the need for dissemination of these data by more state agencies.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Technical Note: Dose gradients and prescription isodose in orthovoltage stereotactic radiosurgery

Purpose: The purpose of this work is to examine the trade-off between prescription isodose and dose gradients in orthovoltage stereotactic radiosurgery. Methods: Point energy deposition kernels (EDKs) describing photon and electron transport were calculated using Monte Carlo methods. EDKs were generated from 10 to 250 keV, in 10 keV increments. The EDKs were converted to pencil beam kernels and used to calculate dose profiles through isocenter from a 4π isotropic delivery from all angles of circularly collimated beams. Monoenergetic beams and an orthovoltage polyenergetic spectrum were analyzed. The dose gradient index (DGI) is the ratio of the 50% prescription isodose volume to the 100% prescription isodose volume and represents a metric by which dose gradients in stereotactic radiosurgery (SRS) may be evaluated. Results: Using the 4π dose profiles calculated using pencil beam kernels, the relationship between DGI and prescription isodose was examined for circular cones ranging from 4 to 18 mm in diameter and monoenergetic photon beams with energies ranging from 20 to 250 keV. Values were found to exist for prescription isodose that optimize DGI. Conclusions: The relationship between DGI and prescription isodose was found to be dependent on both field size and energy. Examining this trade-off is an important consideration for designing optimal SRS systems.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Derivative-free stochastic optimization via adaptive sampling strategies

In this paper, we present a novel derivative-free framework for solving unconstrained stochastic optimization problems. Many problems in fields ranging from simulation optimization to reinforcement learning to quantum computing involve settings where only stochastic function values are obtained via a zeroth-order oracle, which has no available gradient information and necessitates the usage of derivative-free optimization methodologies. Our approach includes estimating gradients using stochastic function evaluations and integrating adaptive sampling techniques to control the accuracy in these stochastic approximations. Our framework encapsulates several gradient estimation techniques, including standard finite-difference, Gaussian smoothing, sphere smoothing, randomized coordinate finite-difference, and randomized subspace finite-difference methods. We provide theoretical convergence guarantees for our framework and analyze the worst-case iteration and sample complexities associated with each gradient estimation method. Finally, we demonstrate the empirical performance of the methods on logistic regression and nonlinear least squares problems.

Adaptive sampling↗
DOE OSTI2022

Adjoint methods for quasi-symmetry of vacuum fields on a surface

Adjoint methods can speed up stellarator optimisation by providing gradient information more efficiently compared with finite-difference evaluations. Adjoint methods are herein applied to vacuum magnetic fields, with objective functions targeting quasi-symmetry and a rotational transform value on a surface. Here to measure quasi-symmetry, a novel way of evaluating approximate flux coordinates on a single flux surface without the assumption of a neighbourhood of flux surfaces is proposed. The shape gradients obtained from the adjoint formalism are evaluated numerically and verified against finite-difference evaluations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1973

Function space quasi-Newton algorithms for optimal control problems with bounded controls and singular arcs

Two existing function space algorithms, Davidon and projected gradient, are modified so that they may handle directly control variable inequality constraints. A third quasi-Newton type algorithm developed by C. G. Broyden is extended to optimal control problems. The Broyden algorithm is further modified so that it also may handle directly control variable inequality constraints. These methods along with a pure gradient and two conjugate gradient algorithms are simulated on three relatively simple yet representative bounded control problems, two of which have singular subarcs. Overall the Broyden algorithm was found to be superior. The most notable result of the study was the clear superiority of the Broyden and Davidon algorithms in producing a sharp interior control subarc.

Edge, E. R.↗
DOE OSTI2025

Novel Relativistic Electronic Structure Theories for Actinide-Containing Compounds

Actinides of importance to basic energy sciences contain electrons moving at speed comparable to the speed of light. Reliable computational simulation of these electrons and hence actinide chemistry requires accurate description of relativistic effects. The present project advances computational actinide chemistry with development of new methodologies, algorithms, and computer programs in relativistic quantum chemistry, as well as applications to actinide chemistry and spectroscopy. A new “electrons-only” exact two-component approach has been developed to provide efficient treatments of relativistic effects, while maintaining chemical accuracy. New computational algorithms developed here extend the applicability of relativistic electron-correlation methods to larger molecules. The method-development work in this project also features the first implementation of analytic gradient technique for relativistic electron-correlation methods, which provides significantly enhanced ability to compute properties for molecules containing actinides. The applicability and usefulness of these new methods and computer programs have been demonstrated in calculations of actinide-containing molecules to facilitate understanding of actinide chemistry and spectroscopy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Static Subspace Approximation for Random Phase Approximation Correlation Energies: Applications to Materials for Catalysis and Electrochemistry

Modeling complex materials using high-fidelity, ab initio methods at low cost is a fundamental goal for quantum chemical software packages. The GW approximation and random phase approximation (RPA) provide a unified description of both electronic structure and total energies using the same physics in a many-body perturbative approach that can be more accurate than generalized-gradient density functional theory (DFT) methods. However, GW/RPA implementations have historically been limited to either specific materials classes or application toward small chemical systems. Here, the static subspace approximation allows for reduced cost full-frequency GW/RPA calculations and has previously been benchmarked thoroughly for GW calculations. Here, we describe our approach to including partial occupations of electronic orbitals in full-frequency GW and RPA calculations for the study of electrocatalysts. We benchmarked RPA total energy calculations using the subspace approximation across a diverse test suite of materials for a variety of computational parameters. The benchmarking quantifies the impact of different extrapolation procedures for representing the static polarizability at infinite screened cutoff, and shows that using screened cutoffs above 20-25 Ryd result in diminishing accuracy returns for predicting RPA total energies. Additionally, for moderately sized electrocatalytic models, 2-3 times fewer computational resources are used to compute RPA total energies by representing the static polarizability with 20-30% of the static subspace basis, with an error of approximately 0.01 eV or better in RPA adsorption energy calculations. Finally, we show that for these electrochemical models RPA can shift DFT adsorption energy shifts by up to 0.5 eV and that GW can frequently shift DFT eigenvalues of surface and adsorbate states by approximately 0.5-1 eV.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Radiation of Gas Layer over Hot Surface

A method is presented for evaluation the radiation flux produced by a gas layer near a heated surface, where the gas temperature depends on a distance from the surface. This method refers to small temperature gradients and operates with an effective radiation temperature for each frequency, as well as with the width of the gas absorption band. These parameters are determined by the absorption spectrum of atoms or gas molecules, and also by the shape of the spectral line for the radiative transition between certain states of atomic particles of a gas. The possibilities of this method are demonstrated by examples of emission of photons from the solar photosphere, as well as emission of CO{sub 2} molecules in the atmospheres of the Earth and Venus.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1980

A proposed method for wind velocity measurement from space

An investigation was made of the feasibility of making wind velocity measurements from space by monitoring the apparent change in the refractive index of the atmosphere induced by motion of the air. The physical principle is the same as that resulting in the phase changes measured in the Fizeau experiment. It is proposed that this phase change could be measured using a three cornered arrangement of satellite borne source and reflectors, around which two laser beams propagate in opposite directions. It is shown that even though the velocity of the satellites is much larger than the wind velocity, factors such as change in satellite position and Doppler shifts can be taken into account in a reasonable manner and the Fizeau phase measured. This phase measurement yields an average wind velocity along the ray path through the atmosphere. The method requires neither high accuracy for satellite position or velocity, nor precise knowledge of the refractive index or its gradient in the atmosphere. However, the method intrinsically yields wind velocity integrated along the ray path; hence to obtain higher spatial resolution, inversion techniques are required.

Censor, D.↗
NASA NTRS2002

On the Formulation of Weakly Singular Displacement/Traction Integral Equations; and Their Solution by the MLPG Method

In this paper, a very simple method is used to derive the weakly singular traction boundary integral equation based on the integral relationships for displacement gradients. The concept of the MLPG method is employed to solve the integral equations, especially those arising in solid mechanics. A moving Least Squares (MLS) interpolation is selected to approximate the trial functions in this paper. Five boundary integral Solution methods are introduced: direct solution method; displacement boundary-value problem; traction boundary-value problem; mixed boundary-value problem; and boundary variational principle. Based on the local weak form of the BIE, four different nodal-based local test functions are selected, leading to four different MLPG methods for each BIE solution method. These methods combine the advantages of the MLPG method and the boundary element method.

Atluri, Satya N.↗
DOE OSTI2025

A comparative study of calibration techniques for finite strain elastoplasticity: Numerically-exact sensitivities for FEMU and VFM

Accurate identification of material parameters is crucial for predictive modeling in computational mechanics. Here, the two primary approaches in the experimental mechanics community for calibration from full-field digital image correlation data are known as finite element model updating (FEMU) and the virtual fields method (VFM). In VFM, the objective function is a squared mismatch between internal and external virtual work or power. In FEMU, the objective function quantifies the weighted mismatch between model predictions and corresponding experimentally measured quantities of interest. It is minimized by iteratively updating the parameters of an FE model. While FEMU is seen as more flexible, VFM is commonly used instead of FEMU due to its considerably greater computational expense. However, comparisons between the two methods usually involve approximations of gradients or sensitivities with finite difference schemes, thereby making direct assessments difficult. Hence, in this study, we compare VFM and FEMU in the context of numerically-exact sensitivities obtained through local sensitivity analyses and the application of automatic differentiation software. To this end, we conduct a series of test cases to assess both methods under practical challenges using a finite strain elastoplasticity model.

Automatic differentiation↗