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All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

AN INFORMATION-THEORETIC APPROACH TO OPTIMIZE JWST OBSERVATIONS AND RETRIEVALS OF TRANSITING EXOPLANET ATMOSPHERES

We provide an example of an analysis to explore the optimization of observations of transiting hot Jupiters with the James Webb Space Telescope ( JWST ) to characterize their atmospheres based on a simple three-parameter forward model. We construct expansive forward model sets for 11 hot Jupiters, 10 of which are relatively well characterized, exploring a range of parameters such as equilibrium temperature and metallicity, as well as considering host stars over a wide range in brightness. We compute posterior distributions of our model parameters for each planet with all of the available JWST spectroscopic modes and several programs of combined observations and compute their effectiveness using the metric of estimated mutual information per degree of freedom. From these simulations, clear trends emerge that provide guidelines for designing a JWST observing program. We demonstrate that these guidelines apply over a wide range of planet parameters and target brightnesses for our simple forward model.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Parameter Tuning and Calibration of RegCM3 with MIT-Emanuel Cumulus Parameterization Scheme over CORDEX East Asian Domain

In this study, we calibrated the performance of regional climate model RegCM3 with Massachusetts Institute of Technology (MIT)-Emanuel cumulus parameterization scheme over CORDEX East Asia domain by tuning the selected seven parameters through multiple very fast simulated annealing (MVFSA) sampling method. The seven parameters were selected based on previous studies, which customized the RegCM3 with MIT-Emanuel scheme through three different ways by using the sensitivity experiments. The responses of model results to the seven parameters were investigated. Since the monthly total rainfall is constrained, the simulated spatial pattern of rainfall and the probability density function (PDF) distribution of daily rainfall rates are significantly improved in the optimal simulation. Sensitivity analysis suggest that the parameter “relative humidity criteria” (RH), which has not been considered in the default simulation, has the largest effect on the model results. The responses of total rainfall over different regions to RH were examined. Positive responses of total rainfall to RH are found over northern equatorial western Pacific, which are contributed by the positive responses of explicit rainfall. Followed by an increase of RH, the increases of the low-level convergence and the associated increases in cloud water favor the increase of the explicit rainfall. The identified optimal parameters constrained by the total rainfall have positive effects on the low-level circulation and the surface air temperature. Furthermore, the optimized parameters based on the extreme case are suitable for a normal case and the model’s new version with mixed convection scheme.

emanual cumulus parameterization↗
DOE OSTI2020

Herbaceous Feedstock 2018 State of Technology Report

The U.S. Department of Energy (DOE) promotes the production of advanced liquid transportation fuels from lignocellulosic biomass by funding fundamental and applied research that advances the state of technology (SOT). As part of its involvement with this mission, Idaho National Laboratory (INL) completes an annual SOT report for biomass feedstock logistics. This report summarizes supply system impacts of Bioenergy Technologies Office (BETO)-funded research and development efforts at INL and elsewhere (such as the High-Tonnage Feedstock Logistics projects (Webb et al. 2013a, Webb et al. 2013b, Webb et al. 2013c, Webb and Sokhansanj 2014, Sokhansanj et al. 2014) that lead to improvements in feedstock supply systems. These include improvements to and observed performance of innovative harvest and collection methods, storage technologies, transportation and handling approaches, and advanced preprocessing technologies. Biomass quality and variability, and the interface between feedstock quality and conversion performance are key drivers in addition to delivered feedstock cost. In this report, we estimate the benefits of R&D improvements to individual supply system unit operations, and present the status of feedstock logistics technology development for converting biomass into biofuels. These analyses are supported by experimental data where possible, and help to align the SOT relative to the cost goals defined in the Multi-Year Program Plan. The 2018 Herbaceous SOT aligned feedstock logistic design with current biorefinery’s design capacity utilized by biochemical conversion platform. Currently biochemical conversion platform utilizes a 725,000 dry ton/year biorefiney design for the techno economic analysis. Hence, feedstock delivered cost in the 2018 Herbaceous SOT is calculated based on biorefinery’s 725,000 dry ton design capacity instead of 800, 000 dry ton capacity utilized in the 2017 Herbaceous SOT. Biomass availabilities in this SOT were updated to year 2018 data from the 2016 Billion-Ton Report (BT16) (DOE 2016a), with the exception of switchgrass, for which the 2018 Herbaceous SOT utilized the 2019 switchgrass availability data from BT16. The BT16 report (DOE 2016a) does not project switchgrass availability in 2018; the soonest switchgrass is available in the BT16 report is 2019. Therefore, availability of switchgrass for this analysis was that projected for 2019. The 2018 Herbaceous SOT incorporates same technologies utilized in the 2017 Herbaceous SOT. However, a sensitivity analysis is performed to understand the impact of variation of process parameters on those technologies on feedstock logistic cost. New R&D data that shows the variations of process parameters affecting process performance is incorporated in the 2018 SOT to measure the variations in delivered feedstock cost. The 2018 Herbaceous SOT has also provided projected delivered feedstock of 2022 design case based on near term technical target under BETO funded R&D project. Finally, updated biorefinery size of 725,000 dry ton/year was incorporated within least-cost formulation model to select optimal siting and depot scales during optimization of the least cost blend. This modification to the optimization algorithm allows the trade-off between the cost of increased supply radius and the savings from selecting biomass from higher producing counties to be assessed. Such optimization has also showed the economic benefit of decentralized depots in comparison to centralized preprocessing co-located with the biorefinery by decoupling the biorefinery and feedstock locations. The 2018 Herbaceous SOT report documents the current modeled cost of a herbaceous feedstock supply system (from harvest to the pretreatment reactor throat, including grower payment) for hydrocarbon fuel production via biochemical conversion, based on equipment and processes now available or potentially available in the near term. The modeled cost also considers both the required quality and the availability of the biomass resources. The 2018 Herbaceous SOT predicts a modeled delivered feedstock cost of $83.67/dry ton (2016$); this is a $0.23/dry ton (2016$) decrease from the 2017 Herbaceous SOT. The modification of biorefinery’s designed capacity and increased projected biomass availability in the same supply shed contributed to this modeled cost reduction. The least-cost formulation model to optimally site and scale local distributed preprocessing depots also contributed to the cost reduction by considering county-level grower payment and distance from the biorefinery as variables in the optimization algorithm. Sensitivity analysis on various process parameters that affect delivered feedstock cost in the 2018 Herbaceous SOT shows that the delivered cost could varies from $80.45-$88.83/dry ton. The top factors that causes such variations are: effective baling rate, bale density, hammer mill throughput, interest rate and storage dry matter loss.

09 BIOMASS FUELS↗
DOE OSTI2019

HERON as a Tool for LWR Market Interaction in a Deregulated Market

This document reports the development of HERON (Holistic Energy Resource Optimization Network), a newly-developed RAVEN (Risk Analysis Virtual ENvironment) plugin for grid and capacity optimization, to technoeconomic analysis in a deregulated market. A short description of the HERON plugin is provided, and the release process is described. HERON as a plugin enables RAVEN to perform stochastic technoeconomic analysis of grid-energy systems in a generic approach. The primary function of HERON is to generate the complex RAVEN workflows necessary to optimize component capacities under stochastic systems. HERON is capable of analyzing systems with complex components transferring a variety of commodities, including production components and varied markets. HERON is capable of optimizing high-resolution dispatch for such systems and guiding stochastic optimization algorithms in RAVEN for finding optimal component capacities. In particular, this document demonstrates the application of HERON to systems with deregulated markets.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2020

Advanced Non-Tread Materials for Fuel-Efficient Tires

PPG Industries, Inc. proposes to develop a new silica filler that can increase fuel efficiency by 2% while maximizing key performance properties in non-tread tire components compared to current carbon black/silica filler blends. In this project PPG focused on a sidewall compound. The developed compounds/components will reduce energy losses by approximately 25%, with no more than a 5% loss of resistance to degradative forces (targeting better performance). PPG plans to achieve this goal by characterizing the impact the silica filler can have on rubber properties and then tuning the silica morphology and surface chemistry for this end use. PPG will also provide guidance in optimizing the compound formulation to make the best use of this new filler. A key aspect is to understand and maintain, if not improve, the aging performance as evaluated by crack growth resistance under ozone environment. Two key strategies were used to meet the rolling resistance goal while maintaining other performance properties. The first factor was understanding the surface treatments and chemical makeup of the silica and its effects on compound performance. The second factor was using the best performing silicas and determining the optimum compound modifications to achieve the final sidewall compound performance. Using statistical analysis throughout the optimization process, it was determined that changing the silica morphology played a role in improving the reduction of tear strength while reducing rolling resistance and the improvements observed varied depending on the CB type.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Muon Time-of-Flight studies for cosmic background rejection in the Short Baseline Near Detector

The Short-Baseline Neutrino (SBN) program at Fermilab is a cutting-edge project in experimental neutrino physics. One of its main goals is to systematically investigate the possible existence of eV-scale sterile neutrinos. This phenomenon has been hypothesized to explain some anomalies found in short-range experiments and, if confirmed, would imply a substantial extension of the Standard Model. SBN also offers an important opportunity to deepen the understanding of neutrino-nucleus interactions in the GeV energy range, through the use of Liquid Argon Time Projection Chambers (LArTPC) detectors, a fundamental technology also for the future DUNE experiment. The SBN experimental infrastructure consists of three detectors aligned along the Booster Neutrino Beamline at Fermilab. Among them, the detector located closest to the neutrino source, SBND (Short-Baseline Near Detector), positioned approximately 110 meters from the target, plays a key role in directly characterizing the initial neutrino flux. This allows for a direct comparison with the measurements from the far detector, ICARUS, located about 600 meters from the source, in order to search for potential signs of anomalous neutrino oscillations. My master's thesis focuses on the commissioning and characterization activities of the SBND detector, with particular reference to the Cosmic Ray Tagger (CRT). The CRT is a subsystem for identifying and rejecting events produced by cosmic rays, which constitute the main source of background for surface experiments like SBND. The activity began with the commissioning of the final components of the detector, as well as their validation to verify their correct functioning and signal acquisition. A central part of my work involved studying the veto efficiency of the CRT system, analyzing the rate of cosmic ray-induced events to quantify any loss of neutrino-induced events caused by cosmic background. This allowed for a more precise evaluation of the systematic impact of the CRT on the useful physics sample. A further phase of my analysis involved an in-depth study of the temporal correlation between the CRT signals and those acquired by the LArTPC's internal photodetector system, consisting of photomultiplier tubes and X-ARAPUCA devices. The objective is to explore the possibility of using combined temporal information as an additional criterion for discriminating between cosmic signals and signals genuinely due to neutrino interaction. Preliminary results indicate the presence of characteristic temporal signatures that could be exploited to improve event selection and increase the purity of the neutrino-induced sample. These methodologies will certainly contribute to the optimization of SBND analysis strategies and, more generally, to a better understanding of background mechanisms in next-generation LArTPC experiments.

Corallo, Annalea [Ferrara U.]↗
DOE OSTI2021

Design Optimization of A-Type Heat Exchangers based on High Performance, Non-Round Tubes

Air-to-refrigerant heat exchangers (HXs) have been the topic of considerable research as they are the fundamental heat transfer components of HVAC&R systems. For residential and commercial applications, indoor heat exchangers are often in A-type configurations to reduce air-conditioner system footprint while still delivering the required cooling or heating. Classical HX design practices typically assume a uniform frontal air velocity profile to facilitate the use of conventional tube-fin airside heat transfer and pressure drop correlations for performance prediction. However, it is well-reported throughout the literature that A-type HXs experience significant airflow maldistribution which can severely degrade HX performance. Additionally, recent advancements in simulation software such as Computational Fluid Dynamics (CFD), Finite Element Analysis (FEA) and optimization algorithms have led researchers to consider primary heat transfer surface optimization to achieve highly compact HXs which do not require fins. In this paper, an A-type HX which utilizes shape-optimized non-round tubes is optimized for minimum duct size and airside pressure drop. This is achieved through coupling of an experimentally validated finite volume HX model with automated 2D CFD simulations of airflow through the HX for airside thermal-hydraulic performance evaluation. Preliminary results show that the optimal designs deliver similar capacity while achieving 20% reductions in airside pressure drop and duct cross-section area. Additionally, the optimal design apex angles in this study were similar to those from previous A-Type HX optimization studies for conventional tube-fin HX geometries, suggesting that the apex angle for optimal A-Type configuration performance may be independent of tube geometry.

42 ENGINEERING↗
DOE OSTI2017

Enzyme-Assisted Extraction and Pb{sup 2+} Biosorption of Polysaccharide from Cordyceps militaris

The enzyme assisted extraction conditions of polysaccharide from Cordyceps militaris mycelia were firstly investigated by kinetics analysis and the optimal operating was found to be: extraction temperature 40 °C; solid-solvent ratio 1:20; extraction pH 4.0; cellulase concentration 2.0%. The polysaccharide extraction yield was 5.99% under these optimized conditions. Furthermore, a fundamental investigation of the biosorption of Pb{sup 2+} from aqueous solution by the C. militaris polysaccharide was performed under batch conditions. The suitable pH (5.0), polysaccharide concentration (0.20 g L{sup −1}), initial Pb{sup 2+} concentration (300 mg L{sup −1}) and contact time (40 min) were outlined to enhance Pb{sup 2+} biosorption from aqueous medium. The Langmuir isotherm model and pseudo first order kinetic model fitted well to the data of Pb{sup 2+} biosorption, suggesting the biosorption of Pb{sup 2+} onto C. militaris polysaccharide was monolayer biosorption and physical adsorption might be the rate-limiting step that controlled the adsorption process. FTIR analysis showed that the main functional groups of C. militaris polysaccharide involved in adsorption process were carbonyl, carboxyl, and hydroxyl groups.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Uncertainty Quantification Study of CTF for the OECD/NEA LWR Uncertainty Analysis in Modeling Benchmark

This work describes the results of a quantitative uncertainty analysis of the thermal-hydraulic subchannel code for nuclear engineering applications, Coolant Boiling in Rod Arrays-Three Field (COBRA-TF). CTF is used, which is a version of COBRA-TF developed in cooperation between the Consortium for Advanced Simulation of Light Water Reactors and North Carolina State University. Four steady-state cases from Phase II Exercise 3 of the Organisation for Economic Co-operation and Development/Nuclear Energy Agency Light Water Reactor Uncertainty Analysis in Modeling (UAM) Benchmark are analyzed using the statistical analysis tool, Design Analysis Kit for Optimization and Terascale Applications (Dakota). The input parameters include boundary condition, geometry, and modeling uncertainties, which are selected using a sensitivity study and then defined based on expert judgment. Here, a forward uncertainty quantification method with Latin hypercube sampling (LHS) is used, where the sample size is based on available computational resources.

42 ENGINEERING↗
DOE OSTI2022

Integrated Risk-Informed Condition Based Maintenance Capability and Automated Platform: Technical Report 3

This project is a collaborative research effort between PKMJ Technical Services LLC, Idaho National Laboratory, and Public Service Enterprise Group (PSEG) Nuclear, LLC. The collaboration, led by PKMJ Technical Services LLC, is part of the industry Funding Opportunity Announcement (FOA) award under Advanced Nuclear Technology Development FOA #DE-FOA-0001817. The pilot demonstration focuses on the Circulating Water System (CWS), an important non-safety-related system that impacts the power generation capability of the plant site. Achieving riskinformed condition-based Predictive Maintenance (PdM) on the CWS will result in significant economic benefits, and the developed methodologies can also be applied to other plant systems. This approach supports an industry goal of ensuring that nuclear power generation remains a viable, economically competitive option in the energy market. Operation and Maintenance (O&M) costs include labor-intensive Preventive Maintenance (PM) programs that involve manually performed inspection, calibration, testing, and maintenance of plant assets at periodic frequencies as well as time-based replacement of assets, irrespective of condition. This project offers an alternative by focusing on riskinformed condition-based maintenance to reduce O&M costs while still maintaining plant health and safety. This report summarizes the progress made toward achieving a risk-informed condition-based maintenance approach. The research and development (R&D) activities presented in this report are associated with development of a nuclear digital platform application, integration of fault signature models, and automated work management processes. The fault signatures and Machine Learning (ML) models are key components in predictive analytics and are heavily leveraged to improve the insights received by existing plant process data sources. Availability of the analysis results within a centralized digital platform enhances efficiency by enabling automation of activities otherwise performed manually. Personnel are presented with enhanced information that can be used to evaluate plant status and risks. Utilizing the enhancements to data analytics supports automated responses, (i.e. issuance of work orders) to address developing equipment faults and thus preventing forced, unplanned shutdowns of components or systems. The R&D activities described within this report lay the foundation for developing and demonstrating a digital automated platform to centralize the implementation of condition monitoring and response to equipment faults. The digital automated platform is cloud-based and designed to enable improved efficiency of plant processes. The digital platform includes content related to maintenance optimization, fault signature analysis, and plant records, which can all be used to support efficiencies when located within a centralized digital platform. These efficiencies could be further enhanced when deployed through industry-wide deployment of the technology to improve insights and processes based upon economies of scale.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Modular Undersea Compressed Air Energy Storage (UCAES) System

This project has been devoted to the design, optimization, and cost analysis of a unique power plant with integral energy storage. The proposed facility combines a novel underwater compressed air energy storage (UCAES) system with a customized gas turbine generator, providing exceptional power management and overall efficiency. Unlike conventional CAES, opportunities for underwater storage are plentiful and proximal to the power grid. The UCAES system provides coastal and island communities a practical means for managing the volatility of large-scale wind and solar power resources. The result is higher renewable energy absorption and improved electrical reliability with reduced fossil fuel consumption. The UCAES power plant is composed of three major subsystems: The underwater air containment system (ACS), the air transport pipe (ATP), and the land-based power conversion system (PCS). The underwater ACS is made up of modular concrete shell units, structurally optimized for minimal material usage while employing conventional production methods and equipment. Each shell is designed to receive and control loose fill or gravel, serving as the ballast. The static nature of the final structures make them an asset to marine habitats and includes features intended to permit safe and cost-effective deployment. The ATP Connects the ACS modules to each other and to the on-land power conversion system and utilizes high density polyethylene (HDPE) pipe for low cost and long life. The PCS Houses the turbine-generator ‘expander modules’, with peak capacity of 12.3 MWe each, engineered from existing gas turbine equipment and includes electrically driven commercial 3-stage intercooled centrifugal compressors, each nominally drawing 6.6 MWe when matching the turbine flow requirements. The subsystems listed above are designed with the intent to serve as building-blocks to achieve a peak power output rating in the 40 to 120 MWe range, with 0.25 to 4 hours of energy storage capacity. The modular facility with integral energy storage provides some remarkable transient maneuvers and load-following features unachievable by competing technologies. The system can operate as a dispatchable power plant with a fuel-to-electric efficiency over 41%; substantially better that the average existing Hawaiian peak power generation assets. Optimal efficiency can be maintained while load-following due to modular PCS design and is operable with a range of liquid or gaseous fuels while meeting the most stringent California (CARB) emission standards. The system can operate as a peaking energy plant in discharge mode. Power ramp-up equivalent to 215% of continuous load rating within 1 second accomplished by simply turning off the electric compressor(s). Contrarily, the system can offer energy absorption during periods of grid surplus generation. The electric compressors may be sequenced on to absorb power within seconds. More moderate transitions are easily achieved with standard compressor control functions. The system offers unique features as compared to energy storage systems. ‘Round-trip efficiency’, as calculated by industry standard methods, is in the 90% range. The PCS equipment has a mean-time between overhauls of 80,000 hours, with maintenance costs of less than $0.005/kW-hr of electricity delivered. The underwater ACS structures and piping employ materials and designs specified to achieve a 75 year life. With the underwater containment modules qualified as a marine habitat, there would be no decommissioning costs. In conjunction with the engineering work invested in the design of the UCAES power plant, Brayton Energy has employed a team of manufacturing specialists, marine construction engineers, and power industry experts to create a comprehensive economic model that captures the many site-related variables and configuration options. The cost results and methodology have been validated by suppliers, engineers, and deployment specialists through a detailed case study on Hawaii. While creation of the parametric cost model was based on inputs specific to Hawaii, the proposed construction and deployment steps were chosen to be general enough to allow extrapolation across locations world-wide. Analysis of the proposed system shows it to be a viable option and addresses the principal challenges described by the Department of Energy by offering competitive costs, validated safety and reliability, consideration of the regulatory environment, and utilization of industry accepted practices and equipment. The UCAES system is recommended for immediate consideration in Hawaii. Estimation of time to complete planning, design, and construction of the facility is anticipated to take 3 to 5 years. Other coastal and island communities world-wide should realize similar benefits; as the results presented in this report are considered generally transferable to other locations.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2019

Verification of Reduced Order Modeling Based Uncertainty/Sensitivity Estimator (ROMUSE)

This article presents a number of verification case studies for a recently developed sensitivity/uncertainty code package. The code package, ROMUSE (Reduced Order Modeling based Uncertainty/Sensitivity Estimator) is an effort to provide an analysis tool to be used in conjunction with reactor core simulators, in particular the Virtual Environment for Reactor Applications (VERA) core simulator. ROMUSE has been written in C++ and is currently capable of performing various types of parameter perturbations and associated sensitivity analysis, uncertainty quantification, surrogate model construction and subspace analysis. The current version 2.0 has the capability to interface with the Design Analysis Kit for Optimization and Terascale Applications (DAKOTA) code, which gives ROMUSE access to the various algorithms implemented within DAKOTA, most importantly model calibration. The verification study is performed via two basic problems and two reactor physics models. The first problem is used to verify the ROMUSE single physics gradient-based range finding algorithm capability using an abstract quadratic model. The second problem is the Brusselator problem, which is a coupled problem representative of multi-physics problems. This problem is used to test the capability of constructing surrogates via ROMUSE-DAKOTA. Finally, light water reactor pin cell and sodium-cooled fast reactor fuel assembly problems are simulated via SCALE 6.1 to test ROMUSE capability for uncertainty quantification and sensitivity analysis purposes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Superiority in Robustness of Multifield Optimization Over Single-Field Optimization for Pencil-Beam Proton Therapy for Oropharynx Carcinoma: An Enhanced Robustness Analysis

Purpose: To compare the difference in robustness of single-field optimized (SFO) and robust multifield optimized (rMFO) proton plans for oropharynx carcinoma patients by an improved robustness analysis. Methods and Materials: We generated rMFO proton plans for 11 patients with oropharynx carcinoma treated with SFO intensity modulated proton therapy with simultaneous integrated boost prescription. Doses from both planning approaches were compared for the initial plans and the worst cases from 20 optimization scenarios of setup errors and range uncertainties. Expected average dose distributions per range uncertainty were obtained by weighting the contributions from the respective scenarios with their expected setup error probability, and the spread of dose parameters for different range uncertainties were quantified. Using boundary dose distributions created from 56 combined setup error and range uncertainty scenarios and considering the vanishing influence of setup errors after 30 fractions, we approximated realistic worst-case values for the total treatment course. Error bar metrics derived from these boundary doses are reported for the clinical target volumes (CTVs) and organs at risk (OARs). Results: The rMFO plans showed improved CTV coverage and homogeneity while simultaneously reducing the average mean dose to the constrictor muscles, larynx, and ipsilateral middle ear by 5.6 Gy, 2.0 Gy, and 3.9 Gy, respectively. We observed slightly larger differences during robustness evaluation, as well as a significantly higher average brainstem maximum and ipsilateral parotid mean dose for SFO plans. For rMFO plans, the range uncertainty-related spread in OAR dose parameters and many error bar metrics were found to be superior. The SFO plans showed a lower global maximum dose for single-scenario worst cases and a slightly lower mean oral cavity dose throughout. Conclusions: An enhanced robustness analysis has been proposed and implemented into clinical systems. The benefit of better CTV coverage and OAR dose sparing in oropharynx carcinoma patients by rMFO compared with SFO proton plans is preserved in a robustness analysis with consideration of setup error and range uncertainty.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2015

Molecular quantum mechanical gradients within the polarizable embedding approach—Application to the internal vibrational Stark shift of acetophenone

We present an implementation of analytical quantum mechanical molecular gradients within the polarizable embedding (PE) model to allow for efficient geometry optimizations and vibrational analysis of molecules embedded in large, geometrically frozen environments. We consider a variational ansatz for the quantum region, covering (multiconfigurational) self-consistent-field and Kohn–Sham density functional theory. As the first application of the implementation, we consider the internal vibrational Stark effect of the C=O group of acetophenone in different solvents and derive its vibrational linear Stark tuning rate using harmonic frequencies calculated from analytical gradients and computed local electric fields. Comparisons to PE calculations employing an enlarged quantum region as well as to a non-polarizable embedding scheme show that the inclusion of mutual polarization between acetophenone and water is essential in order to capture the structural modifications and the associated frequency shifts observed in water. For more apolar solvents, a proper description of dispersion and exchange–repulsion becomes increasingly important, and the quality of the optimized structures relies to a larger extent on the quality of the Lennard-Jones parameters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Vertical Axis Wind Turbine (VAWT) with Thermoplastic Composite Blades

Rising concerns about global climate change, planet pollution and increasing use of energy have accelerated wider utilization of renewable energy sources. A recent trend in energy system development is decentralization of power generation systems. The opportunity for individuals or organizations to generate electricity locally decreases losses and part of the electricity price caused by the long-distance power transmission. Vertical axis wind turbines (VAWTs) cannot compete with traditional horizontal axis wind turbines (HAWTs) on the basis of aerodynamic performance or maximum power output generated for a given footprint. However, their ability to perform at a wide range of wind speeds, indifference to wind direction, simplicity of fabrication, transportability and maintainability make them ideal candidates for decentralized installations in urban and residential areas. The project team including Steelhead Composites (SHC), Colorado State University (CSU), National Renewable Energy Laboratory (NREL) and Arkema Inc. designed and fabricated a VAWT rotor assembly with thermoplastic composite blades using novel infusion and fabrication techniques. This full-scale VAWT rotor assembly was designed for a rated power output of 0.5-1 kW, as estimated through analytical computational fluid dynamics (CFD) methods. Those CFD simulations were combined with structural finite element analysis (FEA) to optimize the shape and composite layup of the wind blades. Much of the emphasis of this program was to characterize the recyclable thermoplastic material and composite structural design, in order to take full advantage of the material properties of such composites. Additionally, this project examined the potential of thermoplastic resin systems to transform the way VAWT rotor assemblies are joined both in the factory in in the field, by utilizing thermally welded joints to minimize field failure. The infused composite blades manufactured during this program are an excellent example of these benefits made possible by the Arkema thermoplastic resin system. This prototype blade manufacturing also provided the groundwork to inform decisions for larger scale manufacturing techniques applicable to a commercialization strategy. There is specific commercial interest for small scale VAWT’s that are competitively priced, perform to expectations, and have environmentally conscious end-of-life characteristics. Economic analysis was also conducted to compare designs and material usage, providing an estimated levelized cost of energy (LCOE) for the VAWT. The next steps for commercialization would include testing of the rotor assembly to verify predicted performance, specification of the balance of plant components (generator, inverter, etc.), and identification of a manufacturing partner with capability to scale-up production. This program has showed the potential for a commercially viable product through detailed analysis, material characterization and prototype fabrication.

17 WIND ENERGY↗
DOE OSTI2024

Sixteen multiple-amplifier sensing charge-coupled devices and characterization techniques targeting the next generation of astronomical instruments

We present a candidate sensor for future spectroscopic applications, such as a Stage-5 Spectroscopic Survey Experiment or the Habitable Worlds Observatory. This type of charge-coupled device (CCD) sensor features multiple in-line amplifiers at its output stage allowing multiple measurements of the same charge packet, either in each amplifier or in the different amplifiers. Recently, the operation of an eight-amplifier sensor has been experimentally demonstrated, and we present the operation of a 16-amplifier sensor. This new sensor enables a noise level of ∼1 erms− with a single sample per amplifier. In addition, it is shown that sub-electron noise can be achieved using multiple samples per amplifier. In addition to demonstrating the performance of the 16-amplifier sensor, we aim to create a framework for future analysis and performance optimization of this type of detectors. New models and techniques are presented to characterize specific parameters, which are absent in conventional CCDs and Skipper CCDs: charge transfer between amplifiers and independent and common noise in the amplifiers and their processing.

16 multiple-amplifer sensing CCD (MAS-CCD)↗
DOE OSTI2021

Bandwidth extension and conversion efficiency improvements beyond phase matching limitations using cavity-enhanced OPCPA

The conversion efficiency and phase matching bandwidth of ultrafast optical parametric amplification (OPA) are constrained by the dispersion and nonlinear coefficient of the employed crystal as well as pulse shaping effects. In our work we show that an enhancement cavity resonant with the pump seeded at the full repetition rate of the pump laser can automatically reshape the small-signal gain in optical parametric chirped-pulse amplification (OPCPA) to achieve close-to-optimal operation. This new method termed cavity-enhanced OPCPA or C-OPCPA significantly increases both the gain bandwidth and the conversion efficiency, in addition to boosting gain for high-repetition-rate amplification. The goal in C-OPCPA is to arrive at a condition of impedance matching at all temporal coordinates, such that, in the absence of linear losses, all the incident pump power is dissipated in the nonlinear loss element, i.e., converted to signal and idler. The use of a low finesse enhancement cavity resonant with a low average power (<1W) and a high repetition rate (78MHz) pump source is shown to achieve more than 50% conversion efficiency into signal and idler from the coupled pump in an optical parametric process, whereas an equivalent amount of pump power in a single-pass configuration leads to negligible conversion. Additionally, the gain bandwidth is extended by a factor of 3-4 beyond the phase-matching limit. Our empirical observations are corroborated by a numerical analysis of depletion optimizing the single-pass case, which assesses the underlying impedance matching that is responsible for the observed performance improvements.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Optimal PMU design based on sampling model and sensitivity analysis

The precise measurements of the synchrophasor and frequency from phasor measurement units (PMUs) are widely used in power grid applications. With the improvement of the technique, applications always require stable dynamic performance and higher accuracy for the synchrophasor and frequency measurements, which is challenging for PMU development. To evaluate the contribution of PMU hardware to measurement accuracy, this paper proposes a general-purpose sampling model to analyze the measurement error. In the proposed sampling model, a strict mathematical derivation is derived, where its error is purely determined by the parameters of the PMU hardware. The sensitivity analysis is carried out by three methods, including mathematical analysis, computer simulation, and variance-based sensitivity analysis. Through the sensitivity analysis, this paper establishes the systematic formulation and the inclusion of synchrophasor, frequency, and ROCOF. Experimental results based on the real-world testbench involving distribution-level PMUs match the mathematical analysis conclusion, which verifies the correctness of the general-purpose sampling model. Furthermore, a strategy for the optimal PMU design is proposed, which could guide PMU design in the future.

42 ENGINEERING↗