SEARCH · Engineering Papers

Results for “Structural error”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,441 records · Page 80

All sources NASA NTRS DOE OSTI

DOE OSTI2021

Coordination Sphere of Lanthanide Aqua Ions Resolved with Ab Initio Molecular Dynamics and X-ray Absorption Spectroscopy

To resolve the fleeting structures of lanthanide Ln 3+ aqua ions in solution, we (i) performed the first ab initio molecular dynamics (AIMD) simulations of the entire series of Ln 3+ aqua ions in explicit water solvent using pseudopotentials and basis sets recently optimized for lanthanides and (ii) measured the symmetry of the hydrating waters about Ln 3+ ions (Nd 3+ , Dy 3+ , Er 3+ , Lu 3+ ) for the first time with extended X-ray absorption fine structure (EXAFS). EXAFS spectra were measured experimentally and generated from AIMD trajectories to directly compare simulation, which concurrently considers the electronic structure and the atomic dynamics in solution, with experiment. In this study, we performed a comprehensive evaluation of EXAFS multiple-scattering analysis (up to 6.5 Å) to measure Ln–O distances and angular correlations (i.e., symmetry) and elucidate the molecular geometry of the first hydration shell. This evaluation, in combination with symmetry-dependent L 3 - and L 1 -edge spectral analysis, shows that the AIMD simulations remarkably reproduces the experimental EXAFS data. The error in the predicted Ln–O distances is less than 0.07 Å for the later lanthanides, while we observed excellent agreement with predicted distances within experimental uncertainty for the early lanthanides. Our analysis revealed a dynamic, symmetrically disordered first coordination shell, which does not conform to a single molecular geometry for most lanthanides. This work sheds critical light on the highly elusive coordination geometry of the Ln 3+ aqua ions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

WE-AB-204-05: Harmonizing PET/CT Quantification in Multicenter Studies: A Case Study

Purpose: To present the implementation of a strategy to harmonize FDG PET/CT quantification (SUV), performed with different scanner models and manufacturers. Methods: The strategy was based on Boellaard (2011) and EARL FDG-PET/CT accreditation program, that propose quality control measurements for harmonizing scanner performance. A NEMA IEC Body phantom study was performed using four different devices: PHP-1 (Gemini TF Base, Philips); PHP-2 (Gemini GXL, Philips); GEH (Discovery 600, General Electric); SMS (Biograph Hi-Rez 16, Siemens). The SUV Recovery Coefficient (RC) was calculated using the clinical protocol and other clinically relevant reconstruction parameters. The most appropriate reconstruction parameters (MARP) for SUV harmonization, in each scanner, are those which achieve EARL harmonizing standards. They were identified using the lowest root mean square errors (RMSE). To evaluate the strategy’s effectiveness, the Maximum Differences (MD) between the clinical and MARP RC values were calculated. Results: The reconstructions parameters that obtained the lowest RMSE are: FBP 5mm (PHP-1); LOR-RAMLA 2i0.008l (PHP-2); VuePointHD 2i32s10mm (GEH); and FORE+OSEM 4i8s6mm (SMS). Thus, to ensure that quantitative PET image measurements are interchangeable between these sites, images must be reconstructed with the above-mentioned parameters. Although, a decoupling between the best image for PET/CT qualitative analysis and the best image for quantification studies was observed. The MD showed that the strategy was effective in reducing the variability of SUV quantification for small structures (<17mm). Conclusion: The harmonization strategy of the SUV quantification implemented with these devices was effective in reducing the variability of small structures quantification, minimizing the inter-scanner and inter-institution differences in quantification. However, it is essential that, in addition to the harmonization of quantification, the standardization of the methodology of patient preparation must be maintained, in order to minimize the SUV variability due to biological factors. Financial support by CAPES.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2014

Nonlinear force-free extrapolation of the coronal magnetic field based on the magnetohydrodynamic relaxation method

We develop a nonlinear force-free field (NLFFF) extrapolation code based on the magnetohydrodynamic (MHD) relaxation method. We extend the classical MHD relaxation method in two important ways. First, we introduce an algorithm initially proposed by Dedner et al. to effectively clean the numerical errors associated with ∇ · B . Second, the multigrid type method is implemented in our NLFFF to perform direct analysis of the high-resolution magnetogram data. As a result of these two implementations, we successfully extrapolated the high resolution force-free field introduced by Low and Lou with better accuracy in a drastically shorter time. We also applied our extrapolation method to the MHD solution obtained from the flux-emergence simulation by Magara. We found that NLFFF extrapolation may be less effective for reproducing areas higher than a half-domain, where some magnetic loops are found in a state of continuous upward expansion. However, an inverse S-shaped structure consisting of the sheared and twisted loops formed in the lower region can be captured well through our NLFFF extrapolation method. We further discuss how well these sheared and twisted fields are reconstructed by estimating the magnetic topology and twist quantitatively.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Capturing non-Gaussianity of the large-scale structure with weighted skew-spectra

The forthcoming generation of wide-field galaxy surveys will probe larger volumes and galaxy densities, thus allowing for a much larger signal-to-noise ratio for higher-order clustering statistics, in particular the galaxy bispectrum. Extracting this information, however, is more challenging than using the power spectrum due to more complex theoretical modeling, as well as significant computational cost of evaluating the bispectrum signal and the error budget. To overcome these challenges, several proxy statistics have been proposed in the literature, which partially or fully capture the information in the bispectrum, while being computationally less expensive than the bispectrum. One such statistics are weighted skew-spectra, which are cross-spectra of the density field and appropriately weighted quadratic fields. Using Fisher forecasts, we show that the information in these skew-spectra is equivalent to that in the bispectrum for parameters that appear as amplitudes in the bispectrum model, such as galaxy bias parameters or the amplitude of primordial non-Gaussianity. We consider three shapes of the primordial bispectrum: local, equilateral and that due to massive particles with spin two during inflation. In conclusion, to obtain constraints that match those from a measurement of the full bispectrum, we find that it is crucial to account for the full covariance matrix of the skew-spectra.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

Study of the electronic and rovibronic structure of the X {sup 2}Σ{sup +}, A {sup 2}Π, and B {sup 2}Σ{sup +} states of AlO

The electronic structure of the X {sup 2}Σ{sup +}, A {sup 2}Π, and B {sup 2}Σ{sup +} states of aluminum monoxide (AlO) are studied via ab initio multi-reference configuration interaction calculations. Core correlation corrections, several basis sets, and active space choices are considered. Angular momentum and spin-orbit coupling terms are obtained at different levels of theory. The resulting ab initio curves are used to solve the associated rovibronic problem for the total angular momentum J up to 112.5 and then also refined by fitting to the experimental wavenumbers available in the literature, reproducing them with the root-mean-square error of 0.07 cm{sup −1}. Theoretical rovibronic energy levels of AlO in its X {sup 2}Σ{sup +}, A {sup 2}Π, and B {sup 2}Σ{sup +} electronic states are presented including those from the X − B blue-green system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: Geometry optimization and spin-state energetics of a ruthenium nitrosyl complex

We present a formulation of analytical energy gradients at the complete active space self-consistent field (CASSCF) level of theory employing density fitting (DF) techniques to enable efficient geometry optimizations of large systems. As an example, the ground and lowest triplet state geometries of a ruthenium nitrosyl complex are computed at the DF-CASSCF level of theory and compared with structures obtained from density functional theory (DFT) using the B3LYP, BP86, and M06L functionals. The average deviation of all bond lengths compared to the crystal structure is 0.042 Å at the DF-CASSCF level of theory, which is slightly larger but still comparable with the deviations obtained by the tested DFT functionals, e.g., 0.032 Å with M06L. Specifically, the root-mean-square deviation between the DF-CASSCF and best DFT coordinates, delivered by BP86, is only 0.08 Å for S{sub 0} and 0.11 Å for T{sub 1}, indicating that the geometries are very similar. While keeping the mean energy gradient errors below 0.25%, the DF technique results in a 13-fold speedup compared to the conventional CASSCF geometry optimization algorithm. Additionally, we assess the singlet-triplet energy vertical and adiabatic differences with multiconfigurational second-order perturbation theory (CASPT2) using the DF-CASSCF and DFT optimized geometries. It is found that the vertical CASPT2 energies are relatively similar regardless of the geometry employed whereas the adiabatic singlet-triplet gaps are more sensitive to the chosen triplet geometry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

“Plug-and-Play” potentials: Investigating quantum effects in (H{sub 2}){sub 2}–Li{sup +}–benzene

Quantum and anharmonic effects are investigated in (H{sub 2}){sub 2}–Li{sup +}–benzene, a model for hydrogen adsorption in metal-organic frameworks and carbon-based materials, using rigid-body diffusion Monte Carlo (RBDMC) simulations. The potential-energy surface (PES) is calculated as a modified Shepard interpolation of M05-2X/6-311+G(2df,p) electronic structure data. The RBDMC simulations yield zero-point energies (ZPE) and probability density histograms that describe the ground-state nuclear wavefunction. Binding a second H{sub 2} molecule to the H{sub 2}–Li{sup +}–benzene complex increases the ZPE of the system by 5.6 kJ mol{sup −1} to 17.6 kJ mol{sup −1}. This ZPE is 42% of the total electronic binding energy of (H{sub 2}){sub 2}–Li{sup +}–benzene and cannot be neglected. Our best estimate of the 0 K binding enthalpy of the second H{sub 2} to H{sub 2}–Li{sup +}–benzene is 7.7 kJ mol{sup −1}, compared to 12.4 kJ mol{sup −1} for the first H{sub 2} molecule. Anharmonicity is found to be even more important when a second (and subsequent) H{sub 2} molecule is adsorbed; use of harmonic ZPEs results in significant error in the 0 K binding enthalpy. Probability density histograms reveal that the two H{sub 2} molecules are found at larger distance from the Li{sup +} ion and are more confined in the θ coordinate than in H{sub 2}–Li{sup +}–benzene. They also show that both H{sub 2} molecules are delocalized in the azimuthal coordinate, ϕ. That is, adding a second H{sub 2} molecule is insufficient to localize the wavefunction in ϕ. Two fragment-based (H{sub 2}){sub 2}–Li{sup +}–benzene PESs are developed. These use a modified Shepard interpolation for the Li{sup +}–benzene and H{sub 2}–Li{sup +}–benzene fragments, and either modified Shepard interpolation or a cubic spline to model the H{sub 2}–H{sub 2} interaction. Because of the neglect of three-body H{sub 2}, H{sub 2}, Li{sup +} terms, both fragment PESs lead to overbinding of the second H{sub 2} molecule by 1.5 kJ mol{sup −1}. Probability density histograms, however, indicate that the wavefunctions for the two H{sub 2} molecules are effectively identical on the “full” and fragment PESs. This suggests that the 1.5 kJ mol{sup −1} error is systematic over the regions of configuration space explored by our simulations. Notwithstanding this, modified Shepard interpolation of the weak H{sub 2}–H{sub 2} interaction is problematic and we obtain more accurate results, at considerably lower computational cost, using a cubic spline interpolation. Indeed, the ZPE of the fragment-with-spline PES is identical, within error, to the ZPE of the full PES. This fragmentation scheme therefore provides an accurate and inexpensive method to study higher hydrogen loading in this and similar systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Quantifying modeling uncertainty in simplified beam models for building response prediction

The use of simple models for response prediction of building structures is preferred in earthquake engineering for risk evaluations at regional scales, as they make computational studies more feasible. The primary impediment in their gainful use presently is the lack of viable methods for quantifying (and reducing upon) the modeling errors/uncertainties they bear. This study presents a Bayesian calibration method wherein the modeling error is embedded into the parameters of the model. Here, the method is specifically described for coupled shear-flexural beam models here, but it can be applied to any parametric surrogate model. The major benefit the method offers is the ability to consider the modeling uncertainty in the forward prediction of any degree-of-freedom or composite response regardless of the data used in calibration. The method is extensively verified using two synthetic examples. In the first example, the beam model is calibrated to represent a similar beam model but with enforced modeling errors. In the second example, the beam model is used to represent the detailed finite element model of a 52-story building. Both examples show the capability of the proposed solution to provide realistic uncertainty estimation around the mean prediction.

47 OTHER INSTRUMENTATION↗

DOE OSTI2019

Gaussian beam scintillation index for slant path in weak turbulence: closed form expressions

The scintillation index (SI) is an important issue in studying the effect of the atmospheric turbulence in the light waves. With the Rytov weak fluctuation theory, the SI is commonly referred to the Rytov parameter. The previous studies dealt with the plane wave and spherical wave models. Each of these gives an idea of how an optical beam will react to turbulence but are not realistic. One is infinitely long, while the other is an infinitesimal point source. The Gaussian beam wave is the most realistic of the optical waves, but also the most complex to use for calculations. In this paper, a closed form expression for Gaussian beam SI propagation in slant path and through weak fluctuation is derived using the polynomial model of the refractive index structure parameter. The slant path SI model of the plane and spherical waves can be generated from the SI expression of Gaussian beam. The analytic expressions are obtained and are then used to analyze the effect of propagation distance, transmitter/receiver heights, and elevation angle on the SI. Signal to noise ratio and bit error rate are calculated for performance evaluation showing a significant enhancement at elevation angles greater than 45°.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Physics-informed graphical neural network for power system state estimation

State estimation is highly critical for accurately observing the dynamic behavior of the power grids and minimizing risks from cyber threats. However, existing state estimation methods encounter challenges in accurately capturing power system dynamics, primarily because of limitations in encoding the grid topology and sparse measurements. Here, this paper proposes a physics-informed graphical learning state estimation method to address these limitations by leveraging both domain physical knowledge and a graph neural network (GNN). We employ a GNN architecture that can handle the graph-structured data of power systems more effectively than traditional data-driven methods. The physics-based knowledge is constructed from the branch current formulation, making the approach adaptable to both transmission and distribution systems. The validation results of three IEEE test systems show that the proposed method can achieve lower mean square error more than 20% than the conventional methods.

43 PARTICLE ACCELERATORS↗

DOE OSTI2022

Time-discretization of a plasma-neutral MHD model with a semi-implicit leapfrog algorithm

The semi-implicit leapfrog time-discretization is a workhorse algorithm for initial-value MHD codes to bridge between vastly separated time scales. Inclusion of atomic interactions with neutrals breaks the functional structure of the MHD equations that exploited by the leapfrog. In this work, we address how to best integrate atomic physics into the semi-implicit leapfrog. Following the Crank-Nicolson method, one approach is to time-center the atomic interactions in the linear solver and use a Newton method to include the nonlinear contributions. Alternatively, another family of methods are based on operator-splitting the terms associated with the atomic interactions using a Strang-splitting technique. These methods naturally break equations into constituent ODE and PDE parts and preserve the structure exploited by the semi-implicit leapfrog. We study the accuracy and efficiency of these methods through a battery of 0D and 1D cases and show that a second-order-in-time Douglas-Rachford inspired coupling between the ODE and PDE advances is effective in reducing the time-discretization error to be comparable to that of Crank-Nicolson with Newton iteration of the nonlinear terms. Splitting ODE and PDE parts results in independent matrix solves for each field which reduces the computational cost considerably and provides parallelization over species relative to Crank-Nicolson.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2015

A priori mesh quality metrics for three-dimensional hybrid grids

Use of general hybrid grids to attain complex-geometry field simulations poses a challenge on estimation of their quality. Apart from the typical problems of non-uniformity and non-orthogonality, the change in element topology is an extra issue to address. The present work derives and evaluates an a priori mesh quality indicator for structured, unstructured, as well as hybrid grids consisting of hexahedra, prisms, tetrahedra, and pyramids. Emphasis is placed on deriving a direct relation between the quality measure and mesh distortion. The work is based on use of the Finite Volume discretization for evaluation of first order spatial derivatives. The analytic form of the truncation error is derived and applied to elementary types of mesh distortion including typical hybrid grid interfaces. The corresponding analytic expressions provide relations between the truncation error and the degree of stretching, skewness, shearing, torsion, expansion, as well as the type of grid interface.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Heterogeneous catalysis: Optimal performance at a phase boundary?

Most of the industrially used heterogeneous catalysts have been discovered by trial and error, and despite decades of experience, the discovery of new catalysts continues to be extremely challenging. The drive to uncover guiding principles in catalyst design is more present than ever. We share a series of observations indicating that optimal catalysts typically function at characteristic phase boundaries (e.g., abrupt changes in adsorbate coverage, catalyst structure, etc.) accessed in the reaction conditions. The catalyst exploits the associated instability—the desire to exist in multiple states simultaneously—as a driving force for chemical transformations. In other words, phase boundaries are good places to start the catalyst search, and indeed, we should focus on at least two phases at once rather than just one. Here, we substantiate this claim with several studies that combine statistical operando modeling and experiments. Transpiring from these observations is a hitherto unrecognized vector in catalyst discovery.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Energy-Screened Many-Body Expansion: A Practical Yet Accurate Fragmentation Method for Quantum Chemistry

We introduce an implementation of the truncated many-body expansion, MBE(n), in which the n-body corrections are screened using the effective fragment potential force field, and only those that exceed a specified energy threshold are computed at a quantum-mechanical level of theory. This energy-screened MBE(n) approach is tested at the n = 3 level for a sequence of water clusters, (H2O) N=6–34 . A threshold of 0.25 kJ/mol eliminates more than 80% of the subsystem electronic structure calculations and is even more efficacious in that respect than is distance-based screening. Even so, the energy-screened MBE(3) method is faithful to a full-system quantum chemistry calculation to within 1–2 kJ/mol/monomer, even in good quality basis sets such as aug-cc-pVTZ. These errors can be reduced by means of a two-layer approach that involves a Hartree–Fock calculation for the entire cluster. Such a correction proves to be necessary in order to obtain accurate relative energies for conformational isomers of (H2O)20, but the cost of a full-system Hartree–Fock calculation remains smaller than the cost of three-body subsystem calculations at correlated levels of theory. At the level of second-order Møller–Plesset perturbation theory (MP2), a screened MBE(3) calculation plus a full-system Hartree–Fock calculation is less expensive than a full-system MP2 calculation starting at N = 12 water molecules. This is true even if all MBE(3) subsystem calculations are performed on a single 40-core compute node, i.e., without significant parallelization. Energy-screened MBE(n) thus provides a fragment-based method that is accurate, stable in large basis sets, and low in cost, even when the latter is measured in aggregate computer time.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2014

Experimental on two sensors combination used in horizontal pipe gas-water two-phase flow

Gas-water two phase flow phenomenon widely exists in production and living and the measurement of it is meaningful. A new type of long-waist cone flow sensor has been designed to measure two-phase mass flow rate. Six rings structure of conductance probe is used to measure volume fraction and axial velocity. The calibration of them have been made. Two sensors have been combined in horizontal pipeline experiment to measure two-phase flow mass flow rate. Several model of gas-water two-phase flow has been discussed. The calculation errors of total mass flow rate measurement is less than 5% based on the revised homogeneous flow model.

42 ENGINEERING↗

DOE OSTI2014

Quantitative cone beam X-ray luminescence tomography/X-ray computed tomography imaging

X-ray luminescence tomography (XLT) is an imaging technology based on X-ray-excitable materials. The main purpose of this paper is to obtain quantitative luminescence concentration using the structural information of the X-ray computed tomography (XCT) in the hybrid cone beam XLT/XCT system. A multi-wavelength luminescence cone beam XLT method with the structural a priori information is presented to relieve the severe ill-posedness problem in the cone beam XLT. The nanophosphors and phantom experiments were undertaken to access the linear relationship of the system response. Then, an in vivo mouse experiment was conducted. The in vivo experimental results show that the recovered concentration error as low as 6.67% with the location error of 0.85 mm can be achieved. The results demonstrate that the proposed method can accurately recover the nanophosphor inclusion and realize the quantitative imaging.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2016

SU-G-JeP2-06: Dosimetric and Workflow Evaluation of First Commercial Synthetic CT Software for Clinical Use in Pelvis

Purpose: evaluate a commercial synthetic CT (syn-CT) software for use in prostate radiotherapy Methods: Twenty prostate patients underwent CT and MR simulation scans in treatment position on a 3T Philips scanner. The MR protocol consisted of a T2w turbo spin-echo for soft tissue contrast, a 2D balanced-fast field echo (b-FFE) for fiducial identification, a dual-echo 3D FFE B0 map for distortion analysis and a 3D mDIXON FFE sequence to generate syn-CT. Two echoes are acquired during mDIXON scan, allowing water, fat, and in-phase images to be derived using the frequency shift of the fat and water protons. Tissues were classified as: air, adipose, water, trabecular/spongy bone and compact/cortical bone and assigned specific bulk HU values. Bone structures are segmented based on a pelvis bone atlas. Accuracy of syn-CT for patient treatment planning was analyzed by transferring the original plan and structures from the CT to syn-CT via rigid registration and recalculating dose. In addition, new IMRT plans were generated on the syn-CT using structures contoured on MR and transferred to the syn-CT. Accuracy of fiducial-based localization at the treatment machine performed using syn-CT or DRRs generated from syn-CT was assessed by comparing to orthogonal kV radiographs or CBCT. Results: Dosimetric comparison between CT and syn-CT was within 0.5% for all structures. The de-novo optimized plans generated on the syn-CT met our institutional clinical objectives for target and normal structures. Patient-induced susceptibility distortion based on B0 maps was within 1mm and 0.4 mm in the body and prostate. The rectal and bladder outlines on the syn-CT were deemed sufficient for assessing rectal and bladder filling on the CBCT at the time of treatment. CBCT localization showed a median error of < ±1 mm in LR, AP and SI direction. Conclusion: MRI derived syn-CT can be used clinically in MR-alone planning and treatment process for prostate. Drs. Deasy, Hunt and Tyagi have Master research agreement with Philips healthcare.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2012

Gearbox Reliability Collaborative: Test and Model Investigation of Sun Orbit and Planet Load Share in a Wind Turbine Gearbox; Preprint

This paper analyzes experimental measurement of the sun gear orbit in dynamometer testing and describes its relation to the other measured responses of the planetary stage. The relation of the sun orbit to component runout, component flexibility, gear coupling alignment, planet load share, and planet position error will be investigated. Equations describing the orbit of the sun gear in the testcases are derived. Rigid and flexible multibody models of the full gearbox are investigated and compared to sun and planet measurements. This paper shows that the sun gear's path may be influenced by gear coupling responses and gearbox structural flexibilities.

17 WIND ENERGY↗