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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

On the Convergence of Overlapping Schwarz Decomposition for Nonlinear Optimal Control

Here, we study the convergence properties of an overlapping Schwarz decomposition algorithm for solving nonlinear optimal control problems (OCPs). The algorithm decomposes the time domain into a set of overlapping subdomains, and solves all subproblems defined over subdomains in parallel. The convergence is attained by updating primal-dual information at the boundaries of overlapping subdomains. We show that the algorithm exhibits local linear convergence, and that the convergence rate improves exponentially with the overlap size. We also establish global convergence results for a general quadratic programming, which enables the application of the Schwarz scheme inside second-order optimization algorithms (e.g., sequential quadratic programming). The theoretical foundation of our convergence analysis is a sensitivity result of nonlinear OCPs, which we call "exponential decay of sensitivity" (EDS). Intuitively, EDS states that the impact of perturbations at domain boundaries (i.e., initial and terminal time) on the solution decays exponentially as one moves into the domain. Here, we expand a previous analysis available in the literature by showing that EDS holds for both primal and dual solutions of nonlinear OCPs, under uniform second-order sufficient condition, controllability condition, and boundedness condition. We conduct experiments with a quadrotor motion planning problem and a partial differential equations (PDE) control problem to validate our theory, and show that the approach is significantly more efficient than alternating direction method of multipliers and as efficient as the centralized interior-point solver.

42 ENGINEERING↗
DOE OSTI2016

SU-G-BRA-10: Marker Free Lung Tumor Motion Tracking by An Active Contour Model On Cone Beam CT Projections for Stereotactic Body Radiation Therapy of Lung Cancer

Purpose: To develop a novel strategy to extract the lung tumor motion from cone beam CT (CBCT) projections by an active contour model with interpolated respiration learned from diaphragm motion. Methods: Tumor tracking on CBCT projections was accomplished with the templates derived from planning CT (pCT). There are three major steps in the proposed algorithm: 1) The pCT was modified to form two CT sets: a tumor removed pCT and a tumor only pCT, the respective digitally reconstructed radiographs DRRtr and DRRto following the same geometry of the CBCT projections were generated correspondingly. 2) The DRRtr was rigidly registered with the CBCT projections on the frame-by-frame basis. Difference images between CBCT projections and the registered DRRtr were generated where the tumor visibility was appreciably enhanced. 3) An active contour method was applied to track the tumor motion on the tumor enhanced projections with DRRto as templates to initialize the tumor tracking while the respiratory motion was compensated for by interpolating the diaphragm motion estimated by our novel constrained linear regression approach. CBCT and pCT from five patients undergoing stereotactic body radiotherapy were included in addition to scans from a Quasar phantom programmed with known motion. Manual tumor tracking was performed on CBCT projections and was compared to the automatic tracking to evaluate the algorithm accuracy. Results: The phantom study showed that the error between the automatic tracking and the ground truth was within 0.2mm. For the patients the discrepancy between the calculation and the manual tracking was between 1.4 and 2.2 mm depending on the location and shape of the lung tumor. Similar patterns were observed in the frequency domain. Conclusion: The new algorithm demonstrated the feasibility to track the lung tumor from noisy CBCT projections, providing a potential solution to better motion management for lung radiation therapy.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

The relationship between leaf area growth and biomass accumulation in Arabidopsis thaliana

Leaf area growth determines the light interception capacity of a crop and is often used as a surrogate for plant growth in high-throughput phenotyping systems. The relationship between leaf area growth and growth in terms of mass will depend on how carbon is partitioned among new leaf area, leaf mass, root mass, reproduction, and respiration. A model of leaf area growth in terms of photosynthetic rate and carbon partitioning to different plant organs was developed and tested with Arabidopsis thaliana L. Heynh. ecotype Columbia (Col-0) and a mutant line, gigantea-2 (gi-2), which develops very large rosettes. Data obtained from growth analysis and gas exchange measurements was used to train a genetic programming algorithm to parameterize and test the above model. The relationship between leaf area and plant biomass was found to be non-linear and variable depending on carbon partitioning. The model output was sensitive to the rate of photosynthesis but more sensitive to the amount of carbon partitioned to growing thicker leaves. The large rosette size of gi-2 relative to that of Col-0 resulted from relatively small differences in partitioning to new leaf area vs. leaf thickness.

carbon partitioning↗
DOE OSTI2015

Recent development of the Multi-Grid detector for large area neutron scattering instruments

Most of the Neutron Scattering facilities are committed in a continuous program of modernization of their instruments, requiring large area and high performance thermal neutron detectors. Beside scintillators detectors, {sup 3}He detectors, like linear PSDs (Position Sensitive Detectors) and MWPCs (Multi-Wires Proportional Chambers), are the most current techniques nowadays. Time Of Flight instruments are using {sup 3}He PSDs mounted side by side to cover tens of m{sup 2}. As a result of the so-called '{sup 3}He shortage crisis{sup ,} the volume of 3He which is needed to build one of these instruments is not accessible anymore. The development of alternative techniques requiring no 3He, has been given high priority to secure the future of neutron scattering instrumentation. This is particularly important in the context where the future ESS (European Spallation Source) will start its operation in 2019-2020. Improved scintillators represent one of the alternative techniques. Another one is the Multi-Grid introduced at the ILL in 2009. A Multi-Grid detector is composed of several independent modules of typically 0.8 m x 3 m sensitive area, mounted side by side in air or in a vacuum TOF chamber. One module is composed of segmented boron-lined proportional counters mounted in a gas vessel; the counters, of square section, are assembled with Aluminium grids electrically insulated and stacked together. This design provides two advantages: First, magnetron sputtering techniques can be used to coat B{sub 4}C films on planar substrates, and second, the neutron position along the anode wires can be measured by reading out individually the grid signals with fast shaping amplifiers followed by comparators. Unlike charge division localisation in linear PSDs, the individual readout of the grids allows operating the Multi-Grid at a low amplification gain, hence this detector is tolerant to mechanical defects and its production accessible to laboratories equipped with standard equipment. Prototypes of different configurations and sizes have been developed and tested. A demonstrator, with a sensitive area of 0.8 m x 3 m, has been studied during the CRISP European project; it contains 1024 grids, and a surface of isotopically enriched B{sub 4}C film close to 80 m{sup 2}. Its size represented a challenge in terms of fabrication and mounting of the detection elements. Another challenge was to make the gas chamber mechanically compatible with operation in a vacuum TOF chamber. Optimal working condition of this detector was achieved by flushing Ar-CO{sub 2} at a pressure of 50 mbar, and by applying 400 Volts on the anodes. This unusual gas pressure allows to greatly simplifying the mechanics of the gas vessel in vacuum. The detection efficiency has been measured with high precision for different film thicknesses. 52% has been measured at 2.5 Angstrom, in good agreement with the MC simulation. A high position resolution has been achieved by centre of gravity measurement of the TOT (Time-Over-Threshold) signals between neighbouring grids. These results, as well as other detection parameters, including gamma sensitivity and spatial uniformity, will be presented. (author)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Upgrade of High-Energy X-Ray real-time radioscopy for KROTOS experiment

As part of its R and D programs on severe accidents, in particular on understanding of corium-water interaction, CEA is commissioning an update of the KROTOS experiment at Cadarache. The Xray imaging setup (high energy real-time radioscopy) is upgraded to provide the best performances for the new experimental program. In order to fit the performance needs (faster acquisition, smaller detection limit and higher field of view), two radioscopy setups, with two linear accelerators (linacs 9 MV and 6 MV), are placed in the irradiation cell. Having discussed the expected performances in terms of frequency, detection limit and field-of-view, this article details each stage of both radioscopy chains: principles and technical characteristics. Then, linacs and cameras synchronization (at few hundred Hertz), data flows and storage setups are detailed. Finally, experimental characterizations and performance validations on phantom are presented. (authors)

43 PARTICLE ACCELERATORS↗
DOE OSTI2014

SU-E-T-48: Automated Quality Assurance for XML Controlled Linacs

Purpose: To automate routine imaging QA procedures so that complying with TG 142 and TG 179 can be efficient and reliable. Methods: Two QA tests for a True Beam Linac were automatized. A Winston Lutz test as described by Lutz et al{sup 1} using the Winston Lutz test kit from BrainLab, Germany and a CBCT Image Quality test as described in TG 179 using the EMMA phantom, Siemens Medical Physics, Germany were performed in our True Beam. For each QA procedure tested, a 3 step paradigm was used. First, the data was automatically acquired using True Beam Developer Mode and XML scripting. Second, the data acquired in the first step was automatically processed using in-home grown Matlab GUIs. Third, Machine Learning algorithms were used to automatically classify the processed data and reports generated. Results: The Winston Luzt test could be performed by an experienced medical physicist in 29.0 ± 8.0 min. The same test, if automated using our paradigm, could be performed in 3.0 ± 0.1 min. In the same lieu, time could be substantially saved for image quality tests. In this case, the amount of time saved will depend on the phantoms used and the initial localization method. Additionally, machine learning algorithms could automatically identify the roots of the problems if any and possibly help reduce machine down time. Conclusion: Modern linear accelerators are equipped with advanced 2D and 3D imaging that are used for patient alignment substantially improving IGRT protocols. However, this extra complexity exponentially increases the number of QA tests needed. Using the new paradigm described above, not only bare minimum but best practice QA programs could be implemented with the same manpower. This work is supported by Varian, Palo Alto, CA.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Minimum Cost Multi-way Data Association for Optimizing Multitarget Tracking of Interacting Objects

This paper presents a general formulation for a minimum cost data association problem which associates data features via one-to-one, m-to-one and one-to-n links with minimum total cost of the links. A motivating example is a problem of tracking multiple interacting nanoparticles imaged on video frames, where particles can aggregate into one particle or a particle can be split into multiple particles. Many existing multitarget tracking methods are capable of tracking non-interacting targets or tracking interacting targets of restricted degrees of interactions. The proposed formulation solves a multitarget tracking problem for general degrees of inter-object interactions. The formulation is in the form of a binary integer programming problem. We propose a polynomial time solution approach that can obtain a good relaxation solution of the binary integer programming, so the approach can be applied for multitarget tracking problems of a moderate size (for hundreds of targets over tens of time frames). The resulting solution is always integral and obtains a better duality gap than the simple linear relaxation solution of the corresponding problem. The proposed method was validated through applications to simulated multitarget tracking problems and a real multitarget tracking problem.

Binary Integer Programming↗
DOE OSTI2015

Status of ADRIANO R&D in T1015 Collaboration

The physics program for future High Energy and High Intensity experiments requires an energy resolution of the calorimetric component of detectors at limits of traditional techniques and an excellent particle identification. The novel ADRIANO technology (A Dualreadout Integrally Active Non-segmented Option), currently under development at Fermilab, is showing excellent performance on those respects. Results from detailed Monte Carlo studies on the performance with respect to energy resolution, linear response and transverse containment and a preliminary optimization of the layout are presented. A baseline configuration is chosen with an estimated energy resolution of σ(E)/E ≈ 30%/√E , to support an extensive R&D program recently started by T1015 Collaboration at Fermilab. Furthermore, preliminary results from several test beams at the Fermilab Test Beam Facility (FTBF) of a ~ 1λI prototype are presented. Future prospects with ultra-heavy glass are, also, summarized.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

Validation of Aurora Solar Inc.'s Envision Software Capabilities

As part of the Department of Energy's SunShot Incubator program, Aurora has worked to develop a web-based application that quickly and precisely calculates the solar potential of a building's roof. The Aurora Envision platform utilizes Google StreetView photos as a basis for measuring roof slope and linear measurements of determining the proper inputs into an eventual shade model. The stated accuracy by Aurora Solar to be tested is lengths within 1.5 feet and slope measurements within 5 degrees. The National Renewable Energy Laboratory (NREL), in partnership with Aurora and supported by the U.S. Department of Energy's (DOE) SunShot Technology to Market Incubator program, independently verified the accuracy of Aurora's Envision measurements on 15 unique roofs throughout the Denver, Colorado region. NREL measured 60 measurements: 27 of 28 slope measurements were within the stated accuracy, 32 of 32 distance measurements were within the stated accuracy.

14 SOLAR ENERGY↗
DOE OSTI2015

THE M31 NEAR-INFRARED PERIOD-LUMINOSITY RELATION AND ITS NON-LINEARITY FOR δ Cep VARIABLES WITH 0.5 ≤ log (P) ≤ 1.7

We present the largest M31 near-infrared (F110W (close to J band), F160W (H band)) Cepheid sample so far. The sample consists of 371 Cepheids with photometry obtained from the Hubble Space Telescope PHAT program. The sample of 319 fundamental mode Cepheids, 16 first overtone Cepheids, and 36 type II Cepheids was identified using the median absolute deviation outlier rejection method we develop here. This method does not rely on priors and allows us to obtain this clean Cepheid sample without rejecting a large fraction of Cepheids. The obtained period-luminosity relations (PLRs) have a very small dispersion, i.e., 0.155 mag in F160W, despite using random phased observations. This remarkably small dispersion allows us to determine that the PLRs are significantly better described by a broken slope at 10 days than a linear slope. The use of our sample as an anchor to determine the Hubble constant gives a 3.2% larger Hubble constant compared to the Riess et al. sample.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Kinetics and mechanism of light-induced phase separation in a mixed-halide perovskite

Halide ion phase separation is a barrier to the application of mixed-halide perovskites, whereby the presence of large populations of photo-generated or injected carriers causes undesirable changes in the local band gap. Here, we investigate the mechanism of phase separation in CsPbI x Br 3-x perovskite single crystals driven by light. The phase separation process and its dynamics are visualized at the nanometer scale at cryogenic temperatures using in-situ scanning transmission electron microscopy and cathodoluminescence. Combined with phase field modeling that accounts for the coupling between electronic and chemical driving forces, our observations point to a spinodal decomposition mechanism in which both the amplitude of composition fluctuation and the characteristic length scale grow non-linearly with time. Our findings provide microscopic insights that can assist in further engineering mixed-halide perovskites either for stability or for intentional programming of the local halide ion composition, opening pathways to a wide range of applications.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Cr plasma-material-interaction in PISCES-RF: D thermal release, retention, and erosion

Pure chromium (Cr) targets were exposed to high-flux deuterium (D) plasmas in the Pisces-RF linear plasma device, and measurements of D retention, release, and erosion were subsequently performed. Post-exposure D retention was quantified using temperature-programmed desorption on Cr targets irradiated by 50 eV ions over a broad range of exposure temperatures (423–873 K) and ion fluences (3 × 10 24 – 3 × 10 26 m −2 ). The retained D inventory was observed to decrease rapidly with increased exposure temperature, from approximately ∼7 × 10 20 m −2 at ∼ 420 K, to then saturate near ∼ 10 20 m −2 for exposure temperatures above ∼550 K. Separately, at fixed exposure temperature (∼450 K), D retention was found to have only a weak dependence on increasing ion fluence. Lastly, the erosion of Cr in D plasma was investigated for ion impact energies in the range 40 ≤ E i ≤ 250 eV. Erosion was inferred using optical emission spectroscopy (OES) from the ratio of emission lines (Cr I (425.4 nm)/D I (656.1 nm)) measured close to the target. Conversion of the OES yield data to net erosion yield was made with singular ion energy target mass-loss measurements. These net erosion yield data were then further corrected to obtain gross erosion yield by accounting for a re-deposition factor, computed using a simple model. The gross erosion yield is found to be 2–4 times lower than predicted by SDTrimSP, consistent with that typically observed for light-ion sputtering under high-flux plasma conditions.

Chromium↗
DOE OSTI2022

A comparative analysis of different van der Waals treatments for molecular adsorption on the basal plane of 2H-MoS 2

The binding energy of hydrogen sulfide, ammonia, ethane, ethylene, butadiene, benzene, toluene, pyridine, pyrrole, and thiophene on the basal plane of the semi-conducting 2H-molybdenum sulfide (MoS 2 ) was calculated with the following flavors of Density Functional Theory (DFT): GGA-PW91, PBE-D3, vdW-DF, optPBE, optB86b, optB88, vdW-TS, and BEEF-vdW. The GGA-PW91 binding energies are negligible (<0.07 eV in magnitude) in all cases. The predictions with vdW-DF and PBE-D3 are the closest (error <0.05 eV) to the isosteric heats of adsorption calculated from reported temperature programmed desorption data for thiophene and butadiene. For all dispersion flavors examined here, the magnitude of the dispersion contribution to the binding energy increases linearly with the number of heavy atoms in the adsorbate, with each atom contributing 0.05 eV (BEEF-vdW) – 0.09 eV (optB88-vdW). Further, this implies that the calculated adsorption constants of molecules larger than acridine (i.e., comprising > 14 non-heavy atoms) can vary by more than four orders of magnitude at industrial conditions depending on the chosen method of dispersion correction. Further, dispersion effects fall off rapidly (>0.03 eV/ non-hydrogen atom/Å) as the adsorbate-surface distance increases.

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

Electronic structure and rovibrational properties of ZnOH in the X{sup ~2}A{sup ′} electronic state: A computational molecular spectroscopy study

The three-dimensional ground-state potential energy surface of ZnOH has been calculated ab initio at the MR-SDCI+Q-DK3/[QZP ANO-RCC (Zn, O, H)] level of theory and used as basis for a study of the rovibrational properties carried out by means of the program MORBID (Morse Oscillator Rigid Bender Internal Dynamics). The electronic ground state is {sup 2}A′ (correlating with {sup 2}Σ{sup +} at the linear configuration). The equilibrium structure has r{sub e}(Zn–O) = 1.8028 Å, r{sub e}(O–H) = 0.9606 Å, and ∠{sub e}(Zn–O–H) = 114.9°. The Zn–O bond is essentially ionic, with appreciable covalency. The bonding character is compared with those of FeOH (quasi-linear) and CsOH (linear). The rovibrationally averaged structural parameters, determined as expectation values over MORBID wavefunctions, are 〈r(Zn–O)〉{sub 0} = 1.8078 Å, 〈r(O–H)〉{sub 0} = 0.9778 Å, and 〈∠(Zn–O–H)〉{sub 0} = 117°. The Yamada-Winnewisser quasi-linearity parameter is found to be γ{sub 0} = 0.84, which is close to 1.0 as expected for a bent molecule. Since no experimental rovibrational spectrum has been reported thus far, this spectrum has been simulated from the ab initio potential energy and dipole moment surfaces. The amphoteric character of ZnOH is also discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Star–Galaxy Image Separation with Computationally Efficient Gaussian Process Classification

Abstract We introduce a novel method for discerning optical telescope images of stars from those of galaxies using Gaussian processes (GPs). Although applications of GPs often struggle in high-dimensional data modalities such as optical image classification, we show that a low-dimensional embedding of images into a metric space defined by the principal components of the data suffices to produce high-quality predictions from real large-scale survey data. We develop a novel method of GP classification hyperparameter training that scales approximately linearly in the number of image observations, which allows for application of GP models to large-size Hyper Suprime-Cam Subaru Strategic Program data. In our experiments, we evaluate the performance of a principal component analysis embedded GP predictive model against other machine-learning algorithms, including a convolutional neural network and an image photometric morphology discriminator. Our analysis shows that our methods compare favorably with current methods in optical image classification while producing posterior distributions from the GP regression that can be used to quantify object classification uncertainty. We further describe how classification uncertainty can be used to efficiently parse large-scale survey imaging data to produce high-confidence object catalogs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

McCormick envelopes in mixed-integer PDE-constrained optimization

McCormick envelopes are a standard tool for deriving convex relaxations of optimization problems that involve polynomial terms. Such McCormick relaxations provide lower bounds, for example, in branch-and-bound procedures for mixed-integer nonlinear programs but have not gained much attention in PDE-constrained optimization so far. This lack of attention may be due to the distributed nature of such problems, which on the one hand leads to infinitely many linear constraints (generally state constraints that may be difficult to handle) in addition to the state equation for a pointwise formulation of the McCormick envelopes and renders bound-tightening procedures that successively improve the resulting convex relaxations computationally intractable. We analyze McCormick envelopes for a model problem class that is governed by a semilinear PDE involving a bilinearity and integrality constraints. We approximate the nonlinearity and in turn the McCormick envelopes by averaging the involved terms over the cells of a partition of the computational domain on which the PDE is defined. This yields convex relaxations that underestimate the original problem up to an a priori error estimate that depends on the mesh size of the discretization. These approximate McCormick relaxations can be improved by means of an optimization-based bound-tightening procedure. We show that their minimizers converge to minimizers to a limit problem with a pointwise formulation of the McCormick envelopes when driving the mesh size to zero. We provide a computational example, for which we certify all of our imposed assumptions. The results point to both the potential of the methodology and the gaps in the research that need to be closed. Our methodology provides a framework first for obtaining pointwise underestimators for nonconvexities and second for approximating them with finitely many linear inequalities in an infinite-dimensional setting.

Approximations and Expansions↗
DOE OSTI2015

ALGORITHMS AND PROGRAMS FOR STRONG GRAVITATIONAL LENSING IN KERR SPACE-TIME INCLUDING POLARIZATION

Active galactic nuclei (AGNs) and quasars are important astrophysical objects to understand. Recently, microlensing observations have constrained the size of the quasar X-ray emission region to be of the order of 10 gravitational radii of the central supermassive black hole. For distances within a few gravitational radii, light paths are strongly bent by the strong gravity field of the central black hole. If the central black hole has nonzero angular momentum (spin), then a photon’s polarization plane will be rotated by the gravitational Faraday effect. The observed X-ray flux and polarization will then be influenced significantly by the strong gravity field near the source. Consequently, linear gravitational lensing theory is inadequate for such extreme circumstances. We present simple algorithms computing the strong lensing effects of Kerr black holes, including the effects on polarization. Our algorithms are realized in a program “KERTAP” in two versions: MATLAB and Python. The key ingredients of KERTAP are a graphic user interface, a backward ray-tracing algorithm, a polarization propagator dealing with gravitational Faraday rotation, and algorithms computing observables such as flux magnification and polarization angles. Our algorithms can be easily realized in other programming languages such as FORTRAN, C, and C++. The MATLAB version of KERTAP is parallelized using the MATLAB Parallel Computing Toolbox and the Distributed Computing Server. The Python code was sped up using Cython and supports full implementation of MPI using the “mpi4py” package. As an example, we investigate the inclination angle dependence of the observed polarization and the strong lensing magnification of AGN X-ray emission. We conclude that it is possible to perform complex numerical-relativity related computations using interpreted languages such as MATLAB and Python.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

A note on the S-matrix bootstrap for the 2d O(N) bosonic model

In this work we apply the S-matrix bootstrap maximization program to the 2d bosonic O ( N ) integrable model which has N species of scalar particles of mass m and no bound states. Since in previous studies theories were defined by maximizing the coupling between particles and their bound states, the main problem appears to be to find what other functional can be used to define this model. Instead, we argue that the defining property of this integrable model is that it resides at a vertex of the convex space determined by the unitarity and crossing constraints. Thus, the integrable model can be found by maximizing any linear functional whose gradient points in the general direction of the vertex, namely within a cone determined by the normals to the faces intersecting at the vertex. This is a standard problem in applied mathematics, related to semi-definite programming and solvable by fast available numerical algorithms. The information provided by the numerical solution is enough to reproduce the known analytical solution without using integrability, namely the Yang-Baxter equation. This situation seems quite generic so we expect that other theories without continuous parameters can also be found by maximizing linear functionals in the convex space of allowed S-matrices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗