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At least 667 records · Page 37

Enhanced Data Efficiency Using Deep Neural Networks and Gaussian Processes for Aerodynamic Design Optimization

Adjoint-based optimization methods are attractive for aerodynamic shape design primarily due to their computational costs being independent of the dimensionality of the input space and their ability to generate high-fidelity gradients that can then be used in a gradient-based optimizer. This makes them very well suited for high-fidelity simulation based aerodynamic shape optimization of highly parametrized geometries such as aircraft wings. However, the development of adjoint-based solvers involve careful mathematical treatment and their implementation require detailed software development. Furthermore, they can become prohibitively expensive when multiple optimization problems are being solved, each requiring multiple restarts to circumvent local optima. In this work, we propose a machine learning enabled, surrogate-based framework that replaces the expensive adjoint solver, without compromising on predicting predictive accuracy. Specifically, we first train a deep neural network (DNN) from training data generated from evaluating the high-fidelity simulation model on a model-agnostic design of experiments on the geometry shape parameters. The optimum shape may then be computed by using a gradient-based optimizer coupled with the trained DNN. Subsequently, we also perform a gradient-free Bayesian optimization, where the trained DNN is used as the prior mean. We observe that the latter framework (DNN-BO) improves upon the DNN-only based optimization strategy for the same computational cost. Overall, this framework predicts the true optimum with very high accuracy, while requiring far fewer high-fidelity function calls compared to the adjoint-based method. Furthermore, we show that multiple optimization problems can be solved with the same machine learning model with high accuracy, to amortize the offline costs associated with constructing our models. Our methodology finds applications in the early stages of aerospace design. (C) 2021 Published by Elsevier Masson SAS.

Renganathan, S. Ashwin↗

Energy efficient membrane-based process for CO 2 capture

Processes and systems for the energy efficient capture of CO 2 from a flue gas stream such as produced or resulting from power plant operation, are provided. The processes and systems integrate the use of high CO 2 /N 2 selectivity membranes and high CO 2 flux membranes, to capture CO 2 . Useful membranes can desirably be graphene oxide-based membranes.

Li, Shiguang↗

Tuning electrochemical and transport processes to achieve extreme performance and efficiency in solid oxide cells

Solid oxide cells (SOCs) have important applications as fuel cells and electrolyzers. The application for storage of renewable electricity is also becoming increasingly relevant; however, it is difficult to meet stringent area-specific resistance (ASR) and long-term stability targets needed to achieve required efficiency and cost. Here we show a new SOC that utilizes a very thin Gd-doped ceria (GDC)/yttria-stabilized zirconia (YSZ) bi-layer electrolyte, Ni–YSZ cell support with enhanced porosity, and electrode surface modification using PrO x and GDC nanocatalysts to achieve unprecedented low ASR values < 0.1 Ω cm 2 , fuel cell power density ~3 W cm –2 , and electrolysis current density ~4 A cm –2 at 800 °C. Besides this exceptionally high performance, fuel cell and electrolysis life tests suggest very promising stability in fuel cell and steam electrolysis modes. Furthermore, electrochemical impedance spectroscopy analysis done using a novel impedance subtraction method shows how rate-limiting electrode processes are impacted by the new SOC materials and design.

25 ENERGY STORAGE↗

Bioprocessing Separations Consortium Three-Year Overview: Technical Advances, Process Economics Influence, and State of the Science

The Bioprocessing Separations Consortium solves separations challenges that are unique to bioprocessing. To do this, the Consortium uses two methods: applying existing technologies to new challenges and developing new technologies that may address these unique challenges better than today’s commercial technologies. In its research and development, the Consortium leverages its three core capabilities: materials development and evaluation, process development, and analysis and computation. In its first three years, from 2016 to 2019, the Consortium addressed four critical challenges in biochemical and thermochemical processing. First, the Consortium targeted the fractionation of lignin to enable valorization of this portion of biomass that offers diverse, complex, and valuable building blocks and products. Second, Consortium researchers developed technologies to enable process intensification, which can reduce equipment needs, energy consumption, and waste generation, thereby cutting bioprocessing capital costs and rendering processes more efficient. Third, the Consortium sought to recover carbon from dilute aqueous streams that are common to bioprocessing; recovering dilute carbon can improve process efficiency and economics. Finally, Consortium researchers designed and developed new materials and catalysts to reduce targeted foulants and poisons in bioprocessing streams that can limit the lifetime of downstream catalysts or fermenting microorganisms. Table 1 lists the technologies that were examined and places them in the context of the Consortium’s capabilities, types of bioprocesses, and critical challenges in bioprocessing separations. Overall, across these projects, we have developed separations technologies for 10 bioprocesses, addressed 9 target compounds in bioprocessing, developed 10 materials, and evaluated 4 processes for cost and sustainability.

09 BIOMASS FUELS↗

Bioprocessing Separations Consortium Three-Year Overview: Technical Advances Process Economics Influence, and State of the Science

The Bioprocessing Separations Consortium solves separations challenges that are unique to bioprocessing. To do this, the Consortium uses two methods: applying existing technologies to new challenges and developing new technologies that may address these unique challenges better than today’s commercial technologies. In its research and development, the Consortium leverages its three core capabilities: materials development and evaluation, process development, and analysis and computation. In its first three years, from 2016 to 2019, the Consortium addressed four critical challenges in biochemical and thermochemical processing. First, the Consortium targeted the fractionation of lignin to enable valorization of this portion of biomass that offers diverse, complex, and valuable building blocks and products. Second, Consortium researchers developed technologies to enable process intensification, which can reduce equipment needs, energy consumption, and waste generation, thereby cutting bioprocessing capital costs and rendering processes more efficient. Third, the Consortium sought to recover carbon from dilute aqueous streams that are common to bioprocessing; recovering dilute carbon can improve process efficiency and economics. Finally, Consortium researchers designed and developed new materials and catalysts to reduce targeted foulants and poisons in bioprocessing streams that can limit the lifetime of downstream catalysts or fermenting microorganisms. Table 1 lists the technologies that were examined and places them in the context of the Consortium’s capabilities, types of bioprocesses, and critical challenges in bioprocessing separations. Overall, across these projects, we have developed separations technologies for 10 bioprocesses, addressed 9 target compounds in bioprocessing, developed 10 materials, and evaluated 4 processes for cost and sustainability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Bioprocessing Separations Consortium: Three-Year Overview - Technical Advances, Process Economics Influence, and State of the Science

The Bioprocessing Separations Consortium solves separations challenges that are unique to bioprocessing. To do this, the Consortium uses two methods: applying existing technologies to new challenges and developing new technologies that may address these unique challenges better than today’s commercial technologies. In its research and development, the Consortium leverages its three core capabilities: materials development and evaluation, process development, and analysis and computation. In its first three years, from 2016 to 2019, the Consortium addressed four critical challenges in biochemical and thermochemical processing. First, the Consortium targeted the fractionation of lignin to enable valorization of this portion of biomass that offers diverse, complex, and valuable building blocks and products. Second, Consortium researchers developed technologies to enable process intensification, which can reduce equipment needs, energy consumption, and waste generation, thereby cutting bioprocessing capital costs and rendering processes more efficient. Third, the Consortium sought to recover carbon from dilute aqueous streams that are common to bioprocessing; recovering dilute carbon can improve process efficiency and economics. Finally, Consortium researchers designed and developed new materials and catalysts to reduce targeted foulants and poisons in bioprocessing streams that can limit the lifetime of downstream catalysts or fermenting microorganisms. Table 1 lists the technologies that were examined and places them in the context of the Consortium’s capabilities, types of bioprocesses, and critical challenges in bioprocessing separations. Overall, across these projects, we have developed separations technologies for 10 bioprocesses, addressed 9 target compounds in bioprocessing, developed 10 materials, and evaluated 4 processes for cost and sustainability.

09 BIOMASS FUELS↗

Modifying the organic/electrode interface in Organic Solar Cells (OSCs) and improving the efficiency of solution-processed phosphorescent Organic Light-Emitting Diodes (OLEDs)

Organic semiconductors devices, such as, organic solar cells (OSCs), organic light-emitting diodes (OLEDs) and organic field-effect transistors (OFETs) have drawn increasing interest in recent decades. As organic materials are flexible, light weight, and potentially low-cost, organic semiconductor devices are considered to be an alternative to their inorganic counterparts. This dissertation will focus mainly on OSCs and OLEDs. As a clean and renewable energy source, the development of OSCs is very promising. Cells with 9.2% power conversion efficiency (PCE) were reported this year, compared to < 8% two years ago. OSCs belong to the so-called third generation solar cells and are still under development. While OLEDs are a more mature and better studied field, with commercial products already launched in the market, there are still several key issues: (1) the cost of OSCs/OLEDs is still high, largely due to the costly manufacturing processes; (2) the efficiency of OSCs/OLEDs needs to be improved; (3) the lifetime of OSCs/OLEDs is not sufficient compared to their inorganic counterparts; (4) the physics models of the behavior of the devices are not satisfactory. All these limitations invoke the demand for new organic materials, improved device architectures, low-cost fabrication methods, and better understanding of device physics. For OSCs, we attempted to improve the PCE by modifying the interlayer between active layer/metal. We found that ethylene glycol (EG) treated poly(3,4-ethylenedioxythiophene): polystyrenesulfonate (PEDOT: PSS) improves hole collection at the metal/polymer interface, furthermore it also affects the growth of the poly(3- hexylthiophene) (P3HT):phenyl-C61-butyric acid methyl ester (PCBM) blends, making the phase segregation more favorable for charge collection. We then studied organic/inorganic tandem cells. We also investigated the effect of a thin LiF layer on the hole-collection of copper phthalocyanine (CuPc)/C70-based small molecular OSCs. A thin LiF layer serves typically as the electron injection layer in OLEDs and electron collection interlayer in the OSCs. However, several reports showed that it can also assist in holeinjection in OLEDs. Here we first demonstrate that it assists hole-collection in OSCs, which is more obvious after air-plasma treatment, and explore this intriguing dual role. For OLEDs, we focus on solution processing methods to fabricate highly efficient phosphorescent OLEDs. First, we investigated OLEDs with a polymer host matrix, and enhanced charge injection by adding hole- and electron-transport materials into the system. We also applied a hole-blocking and electron-transport material to prevent luminescence quenching by the cathode. Finally, we substituted the polymer host by a small molecule, to achieve more efficient solution processed small molecular OLEDs (SMOLEDs); this approach is cost-effective in comparison to the more common vacuum thermal evaporation. All these studies help us to better understand the underlying relationship between the organic semiconductor materials and the OSCs and OLEDs’ performance and will subsequently assist in further enhancing the efficiencies of OSCs and OLEDs. With better efficiency and longer lifetime, the OSCs and OLEDs will be competitive with their inorganic counterparts.

14 SOLAR ENERGY↗

Enhancement of efficiency of storage and processing of food raw materials using radiation technologies

The work is dedicated to improvement of efficiency of storage and processing of food raw materials using radiation technologies. International practice of radiation processing of food raw materials is presented and an increase in the consumption of irradiated food products is shown. The prospects of using radiation technologies for the processing of food products in Russia are discussed. The results of studies of radiation effects on various food products and packaging film by γ radiation and accelerated electrons are presented.

60 APPLIED LIFE SCIENCES↗

Operation of internal combustion engine with improved fuel efficiency

A process of operating a spark-ignited internal combustion engine (SI-ICE) with improved fuel efficiency and reduced emissions including under steady state and under lean-operating conditions at high overall air to fuel (AFR) ratios. A first supply of high octane hydrocarbon fuel, such as gasoline or natural gas, and a first supply of oxidant are fed to a fuel reformer to produce a gaseous reformate with a reforming efficiency of greater than 75 percent relative to equilibrium. The gaseous reformate is mixed with a second supply of oxidant, after which the resulting reformate blended oxidant is fed with a second supply of high octane hydrocarbon fuel to the SI-ICE for combustion. Steady state fuel efficiency is improved by more than 3 percent, when the reformate comprises from greater than about 1 to less than about 18 percent of the total volume of reformate blended oxidant fed to the engine.

33 ADVANCED PROPULSION SYSTEMS↗

Process for a High Efficiency Class D Microwave Power Amplifier Operating in the S-Band

A process and product providing a High Efficiency Microwave Power Amplifier (HEMPA) which propagates S-Band microwave frequency square waves; utilizing a program simulating FETs at high DC-to-RF efficiencies, which analyses linear elements of selected FETs in a frequency domain, and non-linear elements of the FETs in a time domain, and converts the time domain values into the frequency domain, and performs DC and S-parameter simulated measurements based on predefined data for each FET. Individual FET parameters are extracted and isolated by converting the S-parameters to admittance or impedance parameters to derive FET models for each FET, which the program uses to provide a final output of a HEMPA circuit based on iterative simulations of an amplification circuit utilizing microwave topology and frequencies. Iterative simulations of the amplification circuit analyze output values of a plurality of cascaded stages of the FETs, which are arranged in a push-pull configuration.

William Herbert Sims, III↗

SHMEMGraph: Efficient and Balanced Graph Processing Using One-Sided Communication

State-of-the-art synchronous graph processing frameworks face both inefficiency and imbalance issues that cause their performance to be suboptimal. These issues include the inefficiency of communication and the imbalanced graph computation/communication costs in an iteration. We propose to replace their conventional two-sided communication model with the one-sided counterpart. Accordingly, we design SHMEMGraph, an efficient and balanced graph processing framework that is formulated across a global memory space and takes advantage of the flexibility and efficiency of one-sided communication for graph processing. Through an efficient one-sided communication channel, SHMEMGraph utilizes the high-performance operations with RDMA while minimizing the resource contention within a computer node. In addition, SHMEMGraph synthesizes a number of optimizations to address both computation imbalance and communication imbalance. By using a graph of 1 billion edges, our evaluation shows that compared to the state-of-the-art Gemini framework, SHMEMGraph achieves an average improvement of 35.5% in terms of job completion time for five representative graph algorithms.

Fu, Huansong↗

Setting Priorities: A Process Improvement Study to Achieve Greater Team Efficiency.

This report details a comprehensive process improvement study designed to optimize team efficiency and strategic focus within an Identity and Access Management (IAM) technical unit at Los Alamos National Laboratory (LANL). Faced with a high volume of operational support and a fragmented project landscape, the team experienced "capacity fatigue" and delivery times extending into years.

99 GENERAL AND MISCELLANEOUS↗

Distribution Substation Planning Toolkit (dsp-toolkit) v1.0

The Distribution Substation Planning Toolkit (DSP Toolkit) is a software suite designed to streamline the planning and optimization of distribution substations. This toolkit offers a comprehensive set of tools and APIs for data curation, short-term electric load forecasting, and weather-sensitive load adjustment, making it an essential resource for utility companies, engineers, and researchers. Features • Data Preprocessing and Curation: Efficiently manage and preprocess large datasets to ensure high-quality input for analysis. • Short-Term Load Forecasting: Utilize data-driven models to predict short-term electric loads accurately. • Weather-Sensitive Modeling: Automatically adjust load forecasts based on weather data to predict future peak demands more precisely. Uses The DSP Toolkit is ideal for planning and optimizing distribution substations, providing a user-friendly interface and comprehensive documentation. It is suitable for both novice and experienced users, facilitating efficient and accurate planning processes. Advantages • Efficiency: Automates complex planning tasks, reducing manual effort and minimizing errors. • Scalability: Handles large datasets and complex models, making it suitable for large-scale projects. • Community and Support: Open-source with active community contributions, ensuring continuous improvement and support. • Extensibility: Easily extendable with custom modules and plugins, allowing users to tailor the toolkit to their specific needs. The DSP Toolkit stands out by offering a robust, flexible, and user-friendly solution for distribution substation planning. Public Abstract

Li, Han [Lawrence Berkeley National Laboratory (LB↗

Investigation of the Role of the Role of Nuclear Physics in Heavy Element Nucleosynthesis, through the Study of Key Reactions, and the Improvement of Theoretical Reaction Rates (Final Report)

Neutrino-driven winds in core-collapse supernovae have been identified as a possible site for the production of elements heavier than iron. Traditionally, these neutrino-driven winds have been proposed as the site of the main r-process. Recent simulations fail to reproduce the conditions required for the main r-process. while they remain a promising site for producing the lightest elements beyond iron, e.g., Sr, Y, and Zr through the νp process. The efficiency of the νp process depends on the hydrodynamical conditions, the electron fraction (which is related to the neutrino properties), and the nuclear reactions on many short-lived nuclei with limited (if at all) experimental information. The reaction rates on these nuclei are based on theoretical predictions using the Hauser-Feshbach model. Recent sensitivity studies have highlighted the importance of neutron-induced reactions on these nuclei along the νp process path. This work aimed to experimentally constrain reaction rates that are known to play a key role in the neutrino-p process nucleosynthesis. A secondary subsequently-added objective was to start the implementation of techniques that improve the description of nuclear properties in the Hauser-Feshbach model by extending the microscopic nuclear level density description offered via the shell model to high excitation energies without using experiment-based renormalizations. The main objective of this work was the experimental constraint of the 56 Ni(n,p) 56 Co reaction rate via a measurement of the inverse reaction 56 Co(p,n) 56 Ni at the National Superconducting Cyclotron Laboratory (NSCL) and later the Facility for Rare Isotope Beams (FRIB). This reaction is considered the key one for determining the yields possible by the neutrino-p process. A technique for this type of measurement in inverse kinematics at low energies did not exist before this work. The work also had two secondary objectives. First, to contribute to efforts to measure the same reaction in direct kinematics using a radioactive target at Los Alamos National Laboratory (LANL), and second, to advance work to implement shell-model-deduced microscopic level densities in Hauser-Feshbach calculations. The project has resulted in the development of the first technique to perform (p,n) cross-section measurements in relevant-for-astrophysics low energies in inverse kinematics using a magnetic spectrometer or separator, and neutron detectors for neutron tagging. It has also resulted in the precise measurement of the cross-section of the 40 Ar(p,n) 40 K reaction in a proof-of-principle experiment realized by using a beam-line quadrupole of the ReA3 accelerator of NSCL/FRIB. As part of this project the technique was successfully adapted to make use of the superior acceptance of the Separator for Capture Reactions (SECAR) at FRIB. In this project, the required experimental setup simulations and beam optics were developed and tested with the measurement of the 58 Fe(p,n) 58 Cu reaction cross-section. Additionally, this project contributed with simulation work to the development of a technique to measure (n,p) reactions with radioactive targets at LANL, and which resulted in the measurement of the key 56 Ni(n,p) 56 Co reaction cross-section at neutron energies above ≈1 MeV. Last, the project initiated work in the development of shell model based level densities using the moments method.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Crossing the great divide between single-crystal reactivity and actual catalyst selectivity with pressure transients

The quantitative prediction of catalyst selectivity is essential to the design of efficient catalytic processes and requires a detailed knowledge of the reaction mechanism and rate constants. Here we present a study that accurately predicts, using the kinetics and a mechanism derived from fundamental studies on single-crystal gold, the product distribution resulting from the complex reaction network that governs the oxidative coupling of methanol, catalysed by nanoporous gold between 360 and 425 K and for a vast range of pressures. Analysis of the transient product responses to micropulses of methanol over nanoporous gold yields a precise understanding of the marked dependence of selectivity on pressure, surface oxygen coverage and temperature. The key to a high selectivity for methyl formate is the surface lifetime and abundance of the methoxy. In conclusion, this successful microkinetic modelling of catalytic reactions across a wide set of reaction conditions is broadly applicable to predicting catalytic selectivity and provides a pathway to designing more efficient catalytic processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Multilevel Analysis of Electrochemically Mediated Methanolysis of Poly(ethylene terephthalate) (PET)

Here, this study presents a multilevel analysis of electrochemically mediated methanolysis as a promising method for reducing the environmental impacts of plastic recycling, with a focus on depolymerizing poly(ethylene terephthalate) (PET) into dimethyl terephthalate (DMT). Instead of conventional chemical PET depolymerization, this electrochemical approach provides distinct technical advantages in process control and efficiency. At the process level, key operational parameters, including applied current and reaction time, were systematically investigated to optimize PET conversion and DMT selectivity. The electrochemical approach was directly compared to equivalent chemical methanolysis systems and demonstrated superior performance in terms of PET conversion and DMT selectivity. Building on these findings, a technoeconomic assessment identified the current economic bottlenecks and revealed that improvements in process design, DMT selectivity, PET conversion, and energy efficiency are key to reducing the overall process cost and enabling future implementation. While further optimization is required for market competitiveness, these results establish a performance baseline for the electrochemically mediated PET methanolysis process and underscore the importance of combining process-level innovation with systems-level evaluation in the development of sustainable recycling technologies.

chemical recycling↗