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At least 1,135 records · Page 63

Multi-layer coatings

Disclosed herein are coating materials and methods for applying a top-layer coating that is durable, abrasion resistant, highly transparent, hydrophobic, low-friction, moisture-sealing, anti-soiling, and self-cleaning to an existing conventional high temperature anti-reflective coating. The top coat imparts superior durability performance and new properties to the under-laying conventional high temperature anti-reflective coating without reducing the anti-reflectiveness of the coating. Methods and data for optimizing the relative thickness of the under-layer high temperature anti-reflective coating and the top-layer thickness for optimizing optical performance are also disclosed.

36 MATERIALS SCIENCE↗

Development of Digital Twin-Informed Predictive Maintenance for Critical Components in Advanced Reactors

Small modular reactors (SMRs) and microreactors, along with other advanced reactor (AR) technologies, are key to the future of nuclear energy. For these systems to achieve low operating costs, high reliability, and flexibility across applications, their operation and maintenance must be optimized. Digital twin (DT) technology is one of the technologies that enables real-time (or faster than real-time) monitoring and prognosis of critical components which are vital for operational efficiency, low costs, and enhanced safety of ARs, accelerating their deployment. DT technology provides dynamic virtual representation of physical assets by integrating real-time data, physics-based models, and advanced analytics, which is critical to optimizing the performance of the entire energy system throughout the life cycle. DTs empower engineers and operators to virtually explore different scenarios, configurations, and control strategies, allowing for the identification of optimal solutions that maximize reactor efficiency, safety, and economics.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

Performance Analysis, Modeling and Scaling of HPC Applications and Tools

E cient use of supercomputers at DOE centers is vital for maximizing system throughput, mini- mizing energy costs and enabling science breakthroughs faster. This requires complementary e orts along several directions to optimize the performance of scienti c simulation codes and the under- lying runtimes and software stacks. This in turn requires providing scalable performance analysis tools and modeling techniques that can provide feedback to physicists and computer scientists developing the simulation codes and runtimes respectively. The PAMS project is using time allocations on supercomputers at ALCF, NERSC and OLCF to further the goals described above by performing research along the following fronts: 1. Scaling Study of HPC applications; 2. Evaluation of Programming Models; 3. Hardening of Performance Tools; 4. Performance Modeling of Irregular Codes; and 5. Statistical Analysis of Historical Performance Data. We are a team of computer and computational scientists funded by both DOE/NNSA and DOE/ ASCR programs such as ECRP, XStack (Traleika Glacier, PIPER), ExaOSR (ARGO), SDMAV II (MONA) and PSAAP II (XPACC). This allocation will enable us to study big data issues when analyzing performance on leadership computing class systems and to assist the HPC community in making the most e ective use of these resources.

97 MATHEMATICS AND COMPUTING↗

Indium tin oxide-free transparent and conductive electrode based on SnO{sub x} | Ag | SnO{sub x} for organic solar cells

A SnO{sub x} | Ag | SnO{sub x} multilayer deposited by E-beam evaporation is proposed as transparent anode for a (poly-3-hexylthiophene):[6,6]-phenyl-C{sub 61}-butyric acid methyl ester (P3HT:PCBM) bulk heterojunction based Organic Solar Cell (OSC). Such multilayers are studied and manufactured with the objective to give to the electrode its best conductivity and transparency in the visible spectral range. A transfer matrix method numerical optimization of the thicknesses of each layer of the electrode is developed to limit the number of test samples which would have been manufactured whether an empirical method was chosen. Optical characterization of the deposited SnO{sub x} and Ag thin films is performed to determine the dispersion of the complex refractive indices which are used as input parameters in the model. A satisfying agreement between numerical and experimental optical properties is found. The bare tri-layer electrodes show low sheet resistance (as low as 6.7 Ω/□) and the whole Glass | SnO{sub x} | Ag | SnO{sub x} structure presents a mean transparency on 400–700 nm spectral band as high as 67%. The multilayer is then numerically studied as anode for a P3HT:PCBM bulk heterojunction based OSC. Intrinsic absorption inside the sole active layer is calculated giving the possibility to perform optical optimization on the intrinsic absorption efficiency inside the active area by considering the media embedding the electrodes. An additional study using the morphology of the silver inserted between both oxide layers as input data is performed with a finite difference time domain 3D-method to improve the accordance between optical measurements and numerical results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Extreme Scale Plasma Turbulence Simulations on Top Supercomputers Worldwide

The goal of the extreme scale plasma turbulence studies described in this paper is to expedite the delivery of reliable predictions on confinement physics in large magnetic fusion systems by using world-class supercomputers to carry out simulations with unprecedented resolution and temporal duration. This has involved architecture-dependent optimizations of performance scaling and addressing code portability and energy issues, with the metrics for multi-platform comparisons being 'time-to-solution' and 'energy-to-solution'. Realistic results addressing how confinement losses caused by plasma turbulence scale from present-day devices to the much larger $25 billion international ITER fusion facility have been enabled by innovative advances in the GTC-P code including (i) implementation of one-sided communication from MPI 3.0 standard; (ii) creative optimization techniques on Xeon Phi processors; and (iii) development of a novel performance model for the key kernels of the PIC code. Our results show that modeling data movement is sufficient to predict performance on modern supercomputer platforms.

97 MATHEMATICS AND COMPUTING↗

Additive manufacturing: Toward holistic design

Here, additive manufacturing offers unprecedented opportunities to design complex structures optimized for performance envelopes inaccessible under conventional manufacturing constraints. Additive processes also promote realization of engineered materials with microstructures and properties that are impossible via traditional synthesis techniques. Enthused by these capabilities, optimization design tools have experienced a recent revival. The current capabilities of additive processes and optimization tools are summarized briefly, while an emerging opportunity is discussed to achieve a holistic design paradigm whereby computational tools are integrated with stochastic process and material awareness to enable the concurrent optimization of design topologies, material constructs and fabrication processes.

36 MATERIALS SCIENCE↗

Optimization of foreground moment deprojection for semi-blind CMB polarization reconstruction

Abstract Upcoming Cosmic Microwave Background (CMB) experiments, aimed at measuring primordial CMB polarization B-modes, require exquisite control of instrumental systematics and Galactic foreground contamination. Blind minimum-variance techniques, like the Needlet Internal Linear Combination (NILC), have proven effective in reconstructing the CMB polarization signal and mitigating foregrounds and systematics across diverse sky models without suffering from foreground mismodelling errors. Still, residual foreground contamination from NILC may bias the recovered CMB polarization at large angular scales when confronted with the most complex foreground scenarios.By adding constraints to NILC to deproject statistical moments of the Galactic emission, the Constrained Moment ILC (cMILC) method has been demonstrated to further enhance foreground subtraction, albeit with an associated increase in overall noise variance. Faced with this trade-off between foreground bias reduction and overall variance minimization, there is still no recipe on which moments to deproject and which are better suited for blind variance minimization. To address this, we introduce the optimized cMILC (ocMILC) pipeline, which performs full automated optimization of the required number and set of foreground moments to deproject, pivot parameter values, and deprojection coefficients across the sky and angular scales, depending on the actual sky complexity, available frequency coverage, and experiment sensitivity. The optimal number of moments for deprojection, before paying significant noise penalty, is determined through a data diagnosis inspired by the Generalized NILC (GNILC) method.Validated on B-mode simulations of thePICOspace mission concept with four challenging foreground models, ocMILC exhibits lower Galactic foreground contamination compared to NILC and cMILC at all angular scales, with limited noise penalty. This multi-layer optimization enables the ocMILC pipeline to achieve unbiased posteriors of the tensor-to-scalar ratio, regardless of foreground complexity.

Astronomy & Astrophysics↗

Quantified Gamow shell model interaction for p s d -shell nuclei

Background: The structure of weakly bound and unbound nuclei close to particle drip lines is one of the major science drivers of nuclear physics. A comprehensive understanding of these systems goes beyond the traditional configuration interaction approach formulated in the Hilbert space of localized states (nuclear shell model) and requires an open quantum system description. The complex-energy Gamow shell model (GSM) provides such a framework as it is capable of describing resonant and nonresonant many-body states on equal footing. Purpose: To make reliable predictions, quality input is needed that allows for the full uncertainty quantification of theoretical results. In this study, we carry out the optimization of an effective GSM (one-body and two-body) interaction in the psdf-shell-model space. The resulting interaction is expected to describe nuclei with 5 ≤ A ≲ 12 at the p-sd-shell interface. Method: The one-body potential of the 4 He core is modeled by a Woods-Saxon + spin-orbit + Coulomb potential, and the finite-range nucleon-nucleon interaction between the valence nucleons consists of central, spin-orbit, tensor, and Coulomb terms. The GSM is used to compute key fit observables. The χ 2 optimization is performed using the Gauss-Newton algorithm augmented by the singular value decomposition technique. The resulting covariance matrix enables quantification of statistical errors within the linear regression approach. Results: The optimized one-body potential reproduces nucleon- 4 He scattering phase shifts up to an excitation energy of 20 MeV. The two-body interaction built on top of the optimized one-body field is adjusted to the bound and unbound ground-state binding energies and selected excited states of the helium, lithium, and beryllium isotopes up to A = 9 . A very good agreement with experimental results was obtained for binding energies. First applications of the optimized interaction include predictions for two-nucleon correlation densities and excitation spectra of light nuclei with quantified uncertainties. In conclusion: The new interaction will enable comprehensive and fully quantified studies of structure and reactions aspects of nuclei from the psd region of the nuclear chart.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Automatic Detection of Clear-Sky Periods From Irradiance Data

Recent degradation studies have illustrated the importance of considering cloud cover when calculating degradation rates, finding more reliable values when the data are restricted to clear sky periods. Several automated methods of determining clear sky periods have been previously developed, but parameterizing and testing the models has been difficult. Here, we use clear sky classifications determined from satellite data to develop an algorithm that determines clear sky periods using only measured irradiance values and modeled clear sky irradiance as inputs. This approach is tested on global horizontal irradiance (GHI) data from ground collectors at six sites across the United States and compared against independent satellite-based classifications. First, 30 separate models were optimized on each individual site at GHI data intervals of 1, 5, 10, 15, and 30 min (sampled on the first minute of the interval). The models had an average F 0.5 score of 0.949 ± 0.035 on a holdout test set. Next, optimizations were performed by aggregating data from different locations at the same interval, yielding one model per data interval. This paper yielded an average F 0.5 of 0.946 ± 0.037. A final, 'universal' optimization that was trained on data from all sites at all intervals provided an F 0.5 score of 0.943 ± 0.040. The optimizations all provide improvements on a prior, unoptimized clear sky detection algorithm that produces F 0.5 scores that average to 0.903 ± 0.067. Our paper indicates that a single algorithm can accurately classify clear sky periods across locations and data sampling intervals.

14 SOLAR ENERGY↗

Optimization of convergent collimators for pixelated SPECT systems

Purpose: The optimization of the collimator design is essential to obtain the best possible sensitivity in single photon emission computed tomography imaging. The aim of this work is to present a methodology for maximizing the sensitivity of convergent collimators, specifically designed to match the pitch of pixelated detectors, for a fixed spatial resolution value and to present some initial results using this approach. Methods: Given the matched constraint, the optimal collimator design cannot be simply found by allowing the highest level of septal penetration and spatial resolution consistent with the imposed restrictions, as it is done for the optimization of conventional collimators. Therefore, an algorithm that interactively calculates the collimator dimensions, with the maximum sensitivity, which respect the imposed restrictions was developed and used to optimize cone and fan beam collimators with tapered square-shaped holes for low (60-300 keV) and high energy radiation (300-511 keV). The optimal collimator dimensions were locally calculated based on the premise that each hole and septa of the convergent collimator should locally resemble an appropriate optimal matched parallel collimator. Results: The optimal collimator dimensions, calculated for subcentimeter resolutions (3 and 7.5 mm), common pixel sizes (1.6, 2.1, and 2.5 mm), and acceptable septal penetration at 140 keV, were approximately constant throughout the collimator, despite their different hole incidence angles. By using these input parameters and a less strict septal penetration value of 5%, the optimal collimator dimensions and the corresponding mass per detector area were calculated for 511 keV. It is shown that a low value of focal distance leads to improvements in the average sensitivity at a fixed source-collimator distance and resolution. The optimal cone beam performance outperformed that of other optimal collimation geometries (fan and parallel beam) in imaging objects close to the collimator surface. Conclusions: These results demonstrate the potential of this kind of optimal convergent collimators for the use in small field of view imaging applications.

43 PARTICLE ACCELERATORS↗

Large scale validation of the M5L lung CAD on heterogeneous CT datasets

Purpose: M5L, a fully automated computer-aided detection (CAD) system for the detection and segmentation of lung nodules in thoracic computed tomography (CT), is presented and validated on several image datasets. Methods: M5L is the combination of two independent subsystems, based on the Channeler Ant Model as a segmentation tool [lung channeler ant model (lungCAM)] and on the voxel-based neural approach. The lungCAM was upgraded with a scan equalization module and a new procedure to recover the nodules connected to other lung structures; its classification module, which makes use of a feed-forward neural network, is based of a small number of features (13), so as to minimize the risk of lacking generalization, which could be possible given the large difference between the size of the training and testing datasets, which contain 94 and 1019 CTs, respectively. The lungCAM (standalone) and M5L (combined) performance was extensively tested on 1043 CT scans from three independent datasets, including a detailed analysis of the full Lung Image Database Consortium/Image Database Resource Initiative database, which is not yet found in literature. Results: The lungCAM and M5L performance is consistent across the databases, with a sensitivity of about 70% and 80%, respectively, at eight false positive findings per scan, despite the variable annotation criteria and acquisition and reconstruction conditions. A reduced sensitivity is found for subtle nodules and ground glass opacities (GGO) structures. A comparison with other CAD systems is also presented. Conclusions: The M5L performance on a large and heterogeneous dataset is stable and satisfactory, although the development of a dedicated module for GGOs detection could further improve it, as well as an iterative optimization of the training procedure. The main aim of the present study was accomplished: M5L results do not deteriorate when increasing the dataset size, making it a candidate for supporting radiologists on large scale screenings and clinical programs.

60 APPLIED LIFE SCIENCES↗

Machine Learning Approach for Spatiotemporal Multivariate Optimization of Environmental Monitoring Sensor Locations

Abstract Long-term environmental monitoring is critical for managing the soil and groundwater at contaminated sites. Recent improvements in state-of-the-art sensor technology, communication networks, and artificial intelligence have created opportunities to modernize this monitoring activity for automated, fast, robust, and predictive monitoring. In such modernization, it is required that sensor locations be optimized to capture the spatiotemporal dynamics of all monitoring variables as well as to make it cost-effective. The legacy monitoring datasets of the target area are important to perform this optimization. In this study, we have developed a machine-learning approach to optimize sensor locations for soil and groundwater monitoring based on ensemble supervised learning and majority voting. For spatial optimization, Gaussian process regression (GPR) is used for spatial interpolation, while the majority voting is applied to accommodate the multivariate temporal dimension. Results show that the algorithms significantly outperform the random selection of the sensor locations for predictive spatiotemporal interpolation. While the method has been applied to a four-dimensional dataset (with two-dimensional space, time, and multiple contaminants), we anticipate that it can be generalizable to higher-dimensional datasets for environmental monitoring sensor location optimization.

Siddiquee, Masudur R.↗

Influence of pre-existing defects on thermal transport in nuclear graphite

Nuclear graphite is a critical material in high-temperature nuclear reactors due to its superior thermal and mechanical properties. The manufacturing process leaves multi-scale ‘pre-existing’ defects that can affect thermal transport characteristics. Because these defects are remnant of graphitization temperature, they cannot be thermally annealed. This study employs a non-thermal electron wind force (EWF) annealing technique to avoid this obstacle. 2 min of EWF treatment of the as-received graphite IG-110 at temperatures below 100 °C led up to 67% increase in thermal diffusivity and ~ 35% decrease in electrical resistivity in average. Differential scanning calorimetry also showed similar outcome for specific heat. X-ray diffraction characterization was performed by fitting a bi-modal crystallite size distribution model to reveal the enhancement in crystallinity after the EWF treatment. The findings emphasize the potential of EWF annealing for optimizing thermal performance in nuclear graphite and its implications for reactor efficiency and safety.

Annealing↗

Final Report: Super Instruction Architecture for Scalable Parallel Computations

The most advanced methods for reliable and accurate computation of the electronic structure of molecular and nano systems are the coupled-cluster techniques. These high-accuracy methods help us to understand, for example, how biological enzymes operate and contribute to the design of new organic explosives. The ACES III software provides a modern, high-performance implementation of these methods optimized for high performance parallel computer systems, ranging from small clusters typical in individual research groups, through larger clusters available in campus and regional computer centers, all the way to high-end petascale systems at national labs, including exploiting GPUs if available. This project enhanced the ACESIII software package and used it to study interesting scientific problems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Section IV.D.3 for DOE 2013 Annual Report: Novel Phosphazene-based Compounds to Enhance Safety and Stability of Cell Chemistries for High Voltage Applications (INL)

Electrolytes play a central role in performance and aging in most electrochemical systems. As automotive and grid applications place a higher reliance on electrochemical stored energy, it becomes more urgent to have electrolyte components that enable optimal battery performance while promoting battery safety and longevity. Safety remains a foremost concern for widespread utilization of Li-ion technology in electric-drive vehicles, especially as the focus turns to higher voltage systems (5V). This work capitalizes on the long established INL expertise regarding phosphazene chemistry, aimed at battery-viable compounds for electrolytes and electrodes that are highly tolerant to abusive conditions. This report showcases our 2013 work for the DOE applied battery research (ABR) program, wherein testing results are summarized for INL electrolytes and alternative anode materials.

25 ENERGY STORAGE↗

Collaborative Project: Building improved optimized parameter estimation algorithms to improve methane and nitrogen fluxes in a climate model

Soils in natural and managed ecosystems and wetlands are well known sources of methane, nitrous oxides, and reactive nitrogen gases, but the magnitudes of gas flux to the atmosphere are still poorly constrained. Thus, the reasons for the large increases in atmospheric concentrations of methane and nitrous oxide since the preindustrial time period are not well understood. The low atmospheric concentrations of methane and nitrous oxide, despite being more potent greenhouse gases than carbon dioxide, complicate empirical studies to provide explanations. In addition to climate concerns, the emissions of reactive nitrogen gases from soils are important to the changing nitrogen balance in the earth system, subject to human management, and may change substantially in the future. Thus improved modeling of the emission fluxes of these species from the land surface is important. Currently, there are emission modules for methane and some nitrogen species in the Community Earth System Model’s Community Land Model (CLM-ME/N); however, there are large uncertainties and problems in the simulations, resulting in coarse estimates. In this proposal, we seek to improve these emission modules by combining state-of-the-art process modules for emissions, available data, and new optimization methods. In earth science problems, we often have substantial data and knowledge of processes in disparate systems, and thus we need to combine data and a general process level understanding into a model for projections of future climate that are as accurate as possible. The best methodologies for optimization of parameters in earth system models are still being developed. In this proposal we will develop and apply surrogate algorithms that a) were especially developed for computationally expensive simulations like CLM-ME/N models; b) were (in the earlier surrogate optimization Stochastic RBF) demonstrated to perform very well on computationally expensive complex partial differential equations in earth science with limited numbers of simulations; and, c) will be (as part of the proposed research) significantly improved both by adding asynchronous parallelism, early truncation of unsuccessful simulations, and the improvement of both serial and parallel performance by the use of derivative and sensitivity information from global and local surrogate approximations S(x) . The algorithm development and testing will be focused on the CLM-ME/N model application, but the methods are general and are expected to also perform well on optimization for parameter estimation of other climate models and other classes of continuous multimodal optimization problems arising from complex simulation models. In addition, this proposal will compile available datasets of emissions of methane, nitrous oxides and reactive nitrogen species and develop protocols for site level comparisons with the CLM-ME/N. Once the model parameters are optimized against site level data, the model will be simulated at the global level and compared to atmospheric concentration measurements for the current climate, and future emissions will be estimated using climate change as simulated by the CESM. This proposal combines experts in earth system modeling, optimization, computer science, and process level understanding of soil gas emissions in an interdisciplinary team in order to improve the modeling of methane and nitrogen gas emissions. This proposal thus meets the requirements of the SciDAC RFP, by integrating state-of-the-art computer science and earth system to build an improved earth system model.

54 ENVIRONMENTAL SCIENCES↗

Structured Innovation of High-Performance Wave Energy Converter Technology: Preprint

Wave energy converter (WEC) technology development has not yet delivered the desired commercial maturity nor, and more importantly, the techno-economic performance. The reasons for this have been recognized and fundamental requirements for successful WEC technology development have been identified. This paper describes a multi-year project pursued in collaboration by the National Renewable Energy Laboratory and Sandia National Laboratories to innovate and develop new WEC technology. It specifies the project strategy, shows how this differs from the state-of-the-art approach and presents some early project results. Based on the specification of fundamental functional requirements of WEC technology, structured innovation and systemic problem solving methodologies are applied to invent and identify new WEC technology concepts. Using Technology Performance Levels (TPL) as an assessment metric of the techno-economic performance potential, high performance technology concepts are identified and selected for further development. System performance is numerically modelled and optimized and key performance aspects are empirically validated. The project deliverables are WEC technology specifications of high techno-economic performance technologies of TPL 7 or higher at TRL 3 with some key technology challenges investigated at higher TRL. These wave energy converter technology specifications will be made available to industry for further, full development and commercialisation (TRL 4 - TRL 9).

17 WIND ENERGY↗