SEARCH · Search NASA

Results for “core optimization”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

SourceResearch connectionFrom yearThrough year

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

At least 415 records · Page 23

All sources NASA NTRS DOE OSTI

DOE OSTI2024

Sensitivity analysis, surrogate modeling, and optimization of pebble-bed reactors considering normal and accident conditions

This research provides a valuable tool that streamlines the optimization process while significantly increasing its accuracy. This study creates a robust framework for reactor design optimization by incorporating comprehensive modeling using the Comprehensive Reactor Analysis Bundle, or BlueCRAB, within the Multiphysics Object-Oriented Simulation Environment (MOOSE). BlueCRAB is the United States Nuclear Regulatory Commission's code suite for non-light water reactor analysis and includes the Griffin, Pronghorn, and Bison applications. This not only improves the efficiency of the optimization process but also enhances the reliability of the results. Such a tool is essential for advancing the state-of-the-art in pebble-bed reactor technology and is critical for achieving the goals of Generation IV reactors, which aim for safe, sustainable, and economically viable nuclear energy solutions. This work presents and applies this workflow on pebble-bed reactors while considering both normal and off-normal conditions. A representative gas-cooled pebble-bed reactor at equilibrium core conditions serves as the nominal design specification for normal operation and is based on previous research. The depressurized loss-of-forced-cooling accident is deployed for off-normal conditions in this work. After defining design-related parameters and quantities of interest regarding reactor safety and performance, this multiphysics model is sampled using the MOOSE stochastic tools module. The result is a comprehensive dataset of configurations, enabling sensitivity analysis and the generation of surrogate models. Subsequently, the dataset and surrogate models are employed in two optimization studies aimed at maximizing fuel utilization and economic profit while adhering to safety and operational constraints. Performing the optimization process with fuel utilization as the metric leads to an improvement of approximately 10%, compared to engineering-judgment-based nominal conditions. The optimization on economic profit leads to an estimated increase of ~300 million USD over the lifetime of the reactor.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Core-shell and egg-shell zeolite catalysts for enhanced hydrocarbon processing

Developing structure-performance relationships with the underlying goal of optimizing known zeolite catalysts involves the manipulation of their physicochemical properties. Here, we systematically assessed the impact of mesoscopic gradients in acid site concentration, which has generally received little attention in the design of zeolite catalysts for hydrocarbon upgrading. A series of core–shell MEL-type zeolites were synthesized with catalytically active ZSM-11 cores and passivated silicalite-2 shells of varying thickness. Our findings revealed that ZSM-11@silicalite-2 particles with ultrathin shells (<10 nm) have enhanced mass transport, characteristic of relatively smaller particles, compared to the corresponding ZSM-11 core. Additionally, catalytic testing using the methanol-to-hydrocarbon (MTH) reaction showed that core–shell zeolites exhibit longer lifetimes, higher total turnovers, and an unexpected promotion of the aromatic cycle in the hydrocarbon pool mechanism. Time-resolved acid titration of core and core–shell catalysts confirmed that the siliceous shell introduces a hydrophobic exterior that impacts molecular diffusion. In comparison, prepared MFI core-shells (ZSM-5@silicalite-1) showed similar enhancement in catalyst performance. Moreover, we prepared egg-shell configurations of each zeolite, silicalite-2@ZSM-11 and silicalite-1@ZSM-5, comprised of an inert core and catalytically active shell. This inverse design of the egg-shell created pseudo nanosheets with total turnovers that were markedly higher than their homogeneous counterparts. Collectively, this study demonstrated that mesoscopic gradients in acid concentration via the design of core–shell and egg-shell zeolites significantly improve catalyst performance over conventional analogues for hydrocarbon upgrading.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2018

Parallel Monotonic Basin Hopping for Low Thrust Trajectory Optimization

Monotonic Basin Hopping has been shown to be an effective method of solving low thrust trajectory optimization problems. This paper outlines an extension to the common serial implementation by parallelizing it over any number of available compute cores. The Parallel Monotonic Basin Hopping algorithm described herein is shown to be an effective way to more quickly locate feasible solutions, and improve locally optimal solutions in an automated way without requiring a feasible initial guess. The increased speed achieved through parallelization enables the algorithm to be applied to more complex problems that would otherwise be impractical for a serial implementation. Low thrust cislunar transfers and a hybrid Mars example case demonstrate the effectiveness of the algorithm. Finally, a preliminary scaling study quantifies the expected decrease in solve time compared to a serial implementation.,

McCarty, Steven L.↗

NASA NTRS2018

Parallel Monotonic Basin Hopping for Low Thrust Trajectory Optimization

McCarty, Steven L.↗

DOE OSTI2021

Enhanced mechanical property evaluation using innovative data analytics capability

This report focuses on efforts to improve Multiphysics Object-Oriented Simulation Environ-ment (MOOSE) for mechanical property evaluation using data analytics. These efforts involveimprovements to the stochastic tools module (STM) for stochastic simulations of MOOSE mul-tiphysics model and the development of inverse optimization capabilities. The report gives anoverview of the STM and describes recent updates to its core capabilities and theory on itsreduced-order model (ROM) schemes. Examples are also provided showing the impact of theseupdates and exhibits the usefulness of ROMs. An overview of the gradient based inverse opti-mziation algorithms are given along with examples of their application to source identification.Inverse optimization will provide a new methodology in STM for fitting model parameters toexperimental data.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Interleukin-2 superkines by computational design

Significance While computational engineering of therapeutic proteins is a desirable goal, in practice the optimization of protein–protein interactions requires substantial experimental intervention. We present here a computational approach that focuses on stabilizing core protein structures rather than engineering the protein–protein interface. Using this approach, we designed thermostabilized interleukin-2 (IL-2) variants that bind tightly to their receptor without experimental optimization, mimicking the properties of the yeast-display engineered IL-2 variant “super-2.” Our results suggest that structure-guided stabilization may be a general method for in silico affinity maturation of protein–protein interactions.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Design of a prototypical natural circulation water-based reactor cavity cooling system (RCCS) for a pebble-bed generic FHR

A prototypical natural circulation water-based reactor cavity cooling system (RCCS) for the UC Berkeley Mark-1 pebble-bed gFHR is designed based on one-dimensional thermal hydraulics modeling and optimization implemented in an in-house MATLAB code. The model employs a lumped core consisting of fuel pebble and graphite pebble regions, while the graphite reflector, vessel, and RCCS are represented as separate but energy-coupled regions. The model is derived based on steady state energy balance equations accounting for conductive heat transfer from the lumped core to the vessel and subsequent radiative heat transfer to the RCCS and convective heat transfer in the water. Further, mass flow rate is calculated based on momentum and thermal energy balance in the RCCS. Starting with ANL’s water NSTF as baseline, effects of RCCS design parameters such as size of the plate between pipes, pipe diameter, source-to-sink distance, surface emissivity, and pitch from the core are examined in an integral effects framework which accounts for subsequent variation of the mass flow rate, number of pipes, convection coefficient, mean region and surface temperatures, radiative view factors, and water outlet temperature. The importance of including a prototypical reactor design in RCCS design calculations is emphasized as the calculations show that temperature drops from the core to the RCCS fluid to transfer the heat tend to be the limitation not the heat removal capacity of the fluid. A closed-loop design is obtained with capability to safely remove up to 0.72% of the nominal reactor power at maximum estimated peak conditions and 0.40% at shutdown. The design is based on physics calculations and does not account for economic optimization.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2024

Towards a NEAMS-based high-fidelity model of the MARVEL reactor

This report outlines the progress of Idaho National Laboratory in developing a high-fidelity and high-resolution model of the Microreactor Applications Research Validation and Evaluation reactor. The model was developed under the Nuclear Energy Advanced Modeling and Simulation microreactor application driver at Idaho National Laboratory. The overarching objective of this activity is the development of a high-fidelity multiphysics MARVEL model using NEAMS tools, and to verify and validate NEAMS tools against MARVEL reference simulation and experimental data, respectively. This is a unique opportunity to conduct multiphysics analysis on a soon-to-be-deployed microreactor. This multiphysics model developed under the NEAMS-funded INL microreactor application driver leverages three single-physics models coupled via the MOOSE’s MultiApp and Transfer systems. The latter systems enable in-memory data transfer between MOOSE-based and MOOSE-wrapped applications. The first single-physics model, that functions as main application, leverages Griffin to model the neutron transport in the core through the discontinuous finite element (DFEM) discrete ordinates solver (SN). Several optimization flags that were developed by the Griffin developer team were beta-tested to enhance the solver’s performance. These include the combined use of using_average_xs and update_averaged_xs_on that enable to avoid expensive on-the-fly cross sections evaluations at each linear iterations in favor of evaluations of the macroscopic cross sections at each Picard iteration. The second single-physics model uses BISON to handle solid heat transfer and asymptotic hydrogen redistribution analysis in the fuel. While the model returns consistent results for the temperature and hydrogen distribution in the fuel, a mismatch was noticed in the calculated temperature in the reflector due to the value of the gap conductance used in our model. Ongoing investigations are being performed to assess the origin of this discrepancy. Finally, the System Analysis Module (SAM) was used to model the flow of the sodium-potassium eutectic in the primary loop. A first verification was also performed showing good agreement in terms of mass flow rate and inlet temperature. All mesh files were generated using the MOOSE Reactor module, removing the need for external meshing tools. Notably, this workscope represents one of the initial applications of the MOOSE Reactor module for modeling highly irregular geometries. The use of the reactor module significantly streamlined the mesh generation process. The full multiphysics mode, that combines all the single physics models, was leveraged to conduct initial steady-state multiphysics simulations to compute power, and temperature distribution in the reactor. Initial testing was performed for transient simulations as well. In this case, the new checkpoint restart capability for eigenvalue calculations was tested showing the capability for streamlined restart of transient calculations. Future work will focus on improving the fidelity of the model by performing comprehensive code-to-code comparisons. For instance, the full-core Griffin neutronics model will be benchmarked against MCNP reference results, that were provided by the MARVEL design team. Additionally, the SAM T/H model will be verified against reference RELAP-5 results for selected accident scenarios. Besides code-to-code verification exercises, the model fidelity will be improved by replacing the single-channel SAM model with a more complex SAM-Pronghorn coupled model, in which the sub-channel capability is deployed to obtain radial temperature resolution in the coolant. This model will be developed in synergy with the NEAMS thermal hydraulics team.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS1998

Design Optimization and Analysis of a Composite Honeycomb Intertank

Intertanks, the structure between tanks of launch vehicles, are prime candidates for weight reduction of rockets. This paper discusses the optimization and detailed analysis of a 96 in (2.44 m) diameter, 77 in (1.85 m) tall intertank. The structure has composite face sheets and an aluminum honeycomb core. The ends taper to a thick built up laminate for a double lap bolted shear joint. It is made in 8 full length panels joined with bonded double lap joints. The nominal load is 4000 lb/in (7 x 10(exp 5) N/m). Optimization is by Genetic Algorithm and minimizes weight by varying C, core thickness, number and orientation of acreage and buildup plies, and the size, number and spacing of bolts. A variety of cases were run with populations up to 2000 and chromosomes as long as 150 bits. Constraints were buckling, face stresses (normal, shear, wrinkling and dimpling, bolt stress, and bolt hole stresses (bearing, net tension, wedge splitting, shear out and tension/shear out). Analysis is by a combination of theoretical solutions and empirical data. After optimization, a series of coupon tests were performed in conjunction with a rigorous analysis involving a variety of finite element models. The analysis and test resulted in several small changes to the optimized design. The intertank has undergone a 250,000 lb (1.1 x 10(exp 6) N) limit load test and been mated with a composite liquid hydrogen tank. The tank/intertank unit is being installed in a test stand where it will see 200 thermal/load cycles. Afterwards the intertank will be demated and loaded in compression to failure.

Finckenor, Jeffrey↗

DOE OSTI2018

Use of Physics Based Management Optimization for Groundwater Remedy Design - 18671

Numerical modeling coupled with formal mathematical optimization techniques was used to design a groundwater remedy strategy to address a carbon tetrachloride (CCl{sub 4}) plume covering several square miles. The optimization approach, methodology, and project costs are described. The site consists of a large grain elevator in Nebraska. CCl{sub 4} was used as a fumigant and subsequently impacted soils and groundwater. Remedy design focused on the more diffuse plume, which extended approximately 4.5 miles down gradient of the source area. An eleven-layer model was developed and calibrated to observed groundwater conditions. This model was linked with formal optimization techniques to identify the best design capable of meeting client specified requirements and well location limitations. The planned system included requirements on the location of extraction and injection wells, total system flow rate, number of management periods, and specific constraints limiting further plume expansion. A separate trinitrotoluene (TNT) contaminant plume from a third party was located vertically above the leading edge of the CCl{sub 4} plume within the same aquifer. A further constraint imposed was that the design could not affect or cause additional migration of the TNT plume. Optimal system design was determined using HydroGeoLogic's Physics Based Management Optimization (PBMO{sup TM}) system. Over 38,000 candidate solutions consisting of different combinations of pumping and injection wells locations and rates, were evaluated through flow modeling coupled with either particle tracking or fully convective-dispersive transport simulations to determine the optimal design. Planning for installation of the optimal design is underway. Simulations were completed on a distributed computing platform consisting of 3 Quad Core PCs. Flow and particle tracking simulations required less than 2 minutes per simulation. Coupled flow and transport simulation run times were generally between 30-40 minutes per simulation. The total costs for developing the groundwater flow model and completing the subsequent optimal design were approximately $400,000. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2018

Development of Thermoacoustic Sensors for Sodium-cooled Fast Reactors

This Final Report refers to the project “Development of Thermoacoustic Sensors for Sodium-cooled Fast Reactor Systems”, which was led by Westinghouse Electric Company (Westinghouse) and carried out in collaboration with Argonne National Laboratory (ANL) and University of Pittsburgh. Thermo-acoustic Power Sensors (TAPS) are self-powered, wireless sensors envisioned for measuring key parameters, such as local temperature and neutron flux, in a nuclear reactor core. This project was intended to specifically investigate their applicability to Sodium-cooled Fast Reactors (SFR). TAPS are non-invasive (wireless) and passive (self-powered) devices. The passivity derives from their ability to use conditions that “naturally” exist in a nuclear reactor, such as gamma and neutron flux, as power sources. They generate oscillating pressure waves (i.e., sound waves) which, with a frequency and amplitude dependent upon these conditions, can travel through the core and associated structures, and reach the outside of the reactor vessel where a properly designed network of receivers can detect and interpret them. These receivers require a very small amount of power which, during loss of power events, can be provided for example by harvesting gamma radiation energy, thus resulting in a monitoring system that can function both during normal operation and during loss of power events. The project aimed at TAPS development through a series of tasks which are listed and briefly discussed as follows. TASK 1 – Sensor hardware design Subtask 1a: Assessment of sensor applications to SFRs Subtask 1b: Development of sensor functional requirements Subtask 1c: Definition of sensor hardware design specifications Task description: TAPS design was informed by considerations on their application (Subtask 1a), both the ultimate one in an SFR and the actual one in the ANL testing facilities that was intended to be used in support of the project. Considerations were made to identify optimum sensor design features that optimize the sensor size, materials, and output signal, for installation inside an SFR core. These considerations led to the development of Functional Requirements (Subtask 1b) and Design Requirements (Subtask 1c). TASK 2 – Sensor Hardware Manufacture Subtask 2a: Sensor hardware construction drawing development Subtask 2b: Sensor manufacture and assembly Task description: TAPS technical drawings were developed (Subtask 2a) using the Design Requirements established under Task 1. Subsequently, in spite of some problems which ultimately caused the program to be delayed, TAPS manufacturing was completed based on drawings (Subtask 2b). TASK 3 – Development of TAPS Signal Measurement System and TAPS Testing in Water Subtask 3a: Design, assembly and testing of signal measurement system, and TAPS testing in water Subtask 3b: Signal prediction-correction methodology development Task description: An assessment was performed on the techniques that can potentially be used to detect the signals emitted by the TAPS, e.g. a fiber-optic based acoustic signal measurement system, a laser vibrometer system, or an accelerometer-based system. The most suited technology, i.e. the accelerometer-based system, was developed further, and tested in water (Subtask 3a). Moreover, efforts were made to develop the methodology required to determine the actual system temperature and neutron flux distribution using differences between the measured and predicted TAPS responses (Subtask 3b). TASK 4 – Sensor System Testing in Sodium Subtask 4a: Test plan development Subtask 4b: Design, assembly and testing in small-scale sodium facility Subtask 4c: Design, assembly and testing in large-scale sodium and structures facility Task description: Upon proper test plan development (Subtask 4a), the fabricated TAPS was planned to be tested in sodium, by using two sodium facilities at ANL having different size and different purpose. The Under Sodium Viewing (USV) small-scale facility was intended to be used to investigate the effect of sodium on the sensor and its performance (Subtask 4b). The Mechanism Engineering Test Loop (METL) large-scale facility was instead intended to be used to assess the additional effect of prototypical SFR structures, such as fuel assembly mockup or parts of the core restrain structure, on sensor performance (Subtask 4c). As discussed in Section 3.2.2.7, unexpected issues during the TAPS manufacturing process resulted in some activities being delayed, with the TAPS and USV facility developed to the point to be ready for testing in sodium, however without the possibility to actually perform such testing (including the testing in METL) due to the end of the program’s performance period. Overall, through the development and testing (in water only) of two TAPS devices (a First-Generation TAPS followed by an optimized Second-Generation TAPS), the project confirmed the capability of this technology to generate acoustic signals proportional to temperature, which can be detected through a network of accelerometers identified as the best-suited type of receivers for acoustic signal detection. Moreover, the project also developed a computational model to predict the characteristics of the acoustic signals being generated, which combines thermal analysis of the TAPS with Finite Element Modeling (FEM)-aided acoustic characterization of the system. This model was benchmarked against experimental data collected during the project and, although general agreement was obtained, some limitations of the modeling methods were identified, which require additional development. Additional testing is needed in order to assess the effect, on TAPS operation and performance, of environmental changes resulting from the transition from water to liquid sodium. Such testing, which is suggested to be performed in the future, should look specifically at 1) both the effect resulting from the different thermoacoustic behavior of sodium (relative to water) and the effects of higher temperature on TAPS performance, and 2) the performance of the sensor-receiver system when multiple TAPS are used simultaneously and prototypical reactor structures are positioned in the testing environment. The latter testing is needed to assess the effects that potential signal attenuation/ distortion phenomena, as well as potential interference between signals emitted simultaneously, have on the performance of the technology for ultimate application in a nuclear reactor.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2017

Optimization of Allosteric With-No-Lysine (WNK) Kinase Inhibitors and Efficacy in Rodent Hypertension Models

The observed structure–activity relationship of three distinct ATP noncompetitive With-No-Lysine (WNK) kinase inhibitor series, together with a crystal structure of a previously disclosed allosteric inhibitor bound to WNK1, led to an overlay hypothesis defining core and side-chain relationships across the different series. Furthermore, this in turn enabled an efficient optimization through scaffold morphing, resulting in compounds with a good balance of selectivity, cellular potency, and pharmacokinetic profile, which were suitable for in vivo proof-of-concept studies. When dosed orally, the optimized compound reduced blood pressure in mice overexpressing human WNK1, and induced diuresis, natriuresis and kaliuresis in spontaneously hypertensive rats (SHR), confirming that this mechanism of inhibition of WNK kinase activity is effective at regulating cardiovascular homeostasis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Volcano‐like Activity Trends in Au@Pd Catalysts: The Role of Pd Loading and Nanoparticle Size

The addition of palladium (Pd) to preformed gold nanoparticles (Au NPs) enables the formation of core‐shell structures with enhanced catalytic performance in oxidation reactions. However, predicting the precise palladium content required to achieve maximum catalytic activity remains difficult based on current understanding. Herein, Pd was systematically introduced onto titania‐supported Au NPs (2, 6, and 10 nm) to evaluate their performance in benzyl alcohol oxidation. A volcano‐like trend in catalytic activity was observed, where activity increased with Pd addition, peaked, and then declined. The Pd loading required for maximum activity depended on Au NP size: ≈40 at% Pd/Au for 2.6 nm, ≈20 at% Pd/Au for 6.4 nm, and ≈12.5 at% Pd/Au for 10.6 nm. For Au NPs > 6 nm, peak activity aligned with monolayer Pd coverage, while for smaller NPs (2–3 nm), optimal Pd content was below monolayer predictions. X‐ray absorption spectroscopy revealed a core‐shell structure at low Pd content, but higher Pd loadings led to Pd diffusion into the Au core. This structural transformation likely caused activity decline, indicating that AuPd alloying negatively impacts catalysis. These results highlight that core‐shell Au@Pd catalysts outperform AuPd alloys and provide crucial insights for designing highly active bimetallic catalysts.

X-ray absorption spectroscopy↗

DOE OSTI2017

Cache Locality Optimization for Recursive Programs

We present an approach to optimize the cache locality for recursive programs by dynamically splicing--recursively interleaving--the execution of distinct function invocations. By utilizing data effect annotations, we identify concurrency and data reuse opportunities across function invocations and interleave them to reduce reuse distance. We present algorithms that efficiently track effects in recursive programs, detect interference and dependencies, and interleave execution of function invocations using user-level (non-kernel) lightweight threads. To enable multi-core execution, a program is parallelized using a nested fork/join programming model. Our cache optimization strategy is designed to work in the context of a random work stealing scheduler. We present an implementation using the MIT Cilk framework that demonstrates significant improvements in sequential and parallel performance, competitive with a state-of-the-art compile-time optimizer for loop programs and a domain- specific optimizer for stencil programs.

Lifflander, Jonathan↗

NASA NTRS2014

Application of Sequential Quadratic Programming to Minimize Smart Active Flap Rotor Hub Loads

In an analytical study, SMART active flap rotor hub loads have been minimized using nonlinear programming constrained optimization methodology. The recently developed NLPQLP system (Schittkowski, 2010) that employs Sequential Quadratic Programming (SQP) as its core algorithm was embedded into a driver code (NLP10x10) specifically designed to minimize active flap rotor hub loads (Leyland, 2014). Three types of practical constraints on the flap deflections have been considered. To validate the current application, two other optimization methods have been used: i) the standard, linear unconstrained method, and ii) the nonlinear Generalized Reduced Gradient (GRG) method with constraints. The new software code NLP10x10 has been systematically checked out. It has been verified that NLP10x10 is functioning as desired. The following are briefly covered in this paper: relevant optimization theory; implementation of the capability of minimizing a metric of all, or a subset, of the hub loads as well as the capability of using all, or a subset, of the flap harmonics; and finally, solutions for the SMART rotor. The eventual goal is to implement NLP10x10 in a real-time wind tunnel environment.

HUB LOADS↗

NASA NTRS2004

Hybrid Inflatable Pressure Vessel

Figure 1 shows a prototype of a large pressure vessel under development for eventual use as a habitable module for long spaceflight (e.g., for transporting humans to Mars). The vessel is a hybrid that comprises an inflatable shell attached to a rigid central structural core. The inflatable shell is, itself, a hybrid that comprises (1) a pressure bladder restrained against expansion by (2) a web of straps made from high-strength polymeric fabrics. On Earth, pressure vessels like this could be used, for example, as portable habitats that could be set up quickly in remote locations, portable hyperbaric chambers for treatment of decompression sickness, or flotation devices for offshore platforms. In addition, some aspects of the design of the fabric straps could be adapted to such other items as lifting straps, parachute straps, and automotive safety belts. Figure 2 depicts selected aspects of the design of a vessel of this type with a toroidal configuration. The bladder serves as an impermeable layer to keep air within the pressure vessel and, for this purpose, is sealed to the central structural core. The web includes longitudinal and circumferential straps. To help maintain the proper shape upon inflation after storage, longitudinal and circumferential straps are indexed together at several of their intersections. Because the web is not required to provide a pressure seal and the bladder is not required to sustain structural loads, the bladder and the web can be optimized for their respective functions. Thus, the bladder can be sealed directly to the rigid core without having to include the web in the seal substructure, and the web can be designed for strength. The ends of the longitudinal straps are attached to the ends of the rigid structural core by means of clevises. Each clevis pin is surrounded by a roller, around which a longitudinal strap is wrapped to form a lap seam with itself. The roller is of a large diameter chosen to reduce bending of the fibers in the strap. The roller also serves to equalize the load in the portions of the strap on both sides of the clevis pin. The lap seam is formed near the clevis by use of a tapered diamond stitch: This stitch is designed specifically to allow fibers in the stitch and strap to relax under load in such a manner that the load becomes more nearly evenly distributed among all fibers in the stitch region. Thus, the tapered diamond stitch prevents load concentrations that could cause premature failure of the strap and thereby increases the strength of the strap/structural-core joint. The lap seam can be rated at >90 percent of the strength of the strap material.

Raboin, Jasen↗

DOE OSTI2020

Rapid generation of optimal generalized Monkhorst-Pack grids

In this report computational modeling of the properties of crystalline materials has become an increasingly important aspect of materials research, consuming hundreds of millions of CPU-hours at scientific computing centers around the world each year, if not more. A routine operation in such calculations is the evaluation of integrals over the Brillouin zone. We have previously demonstrated that performing such integrals using generalized Monkhorst-Pack k-point grids can roughly double the speed of these calculations relative to the widely-used traditional Monkhorst-Pack grids. However the generation of optimal generalized Monkhorst-Pack grids is not implemented in most software packages due to the computational cost and difficulty of identifying the best grids. To address this problem, we present new algorithms that allow rapid generation of optimal generalized Monkhorst-Pack grids on the fly. We demonstrate that the grids generated by these algorithms are on average significantly more efficient than those generated using existing algorithms across a range of grid densities. For grids that correspond to a real-space supercell with at least 50 Å between lattice points, which is sufficient to converge density functional theory calculations within 1 meV/atom for nearly all materials, our algorithm finds optimized grids in an average of 0.19 s on a single processing core. To facilitate the widespread adoption of this approach, we present new open-source tools including a library designed for integration with third-party software packages.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Surface and Interface Control in Nanoparticle Catalysis

The surface and interfaces of heterogeneous catalysts are essential to their performance as they are often considered to be active sites for catalytic reactions. With the development of nanoscience, the ability to tune surface and interface of nanostructures has provided a versatile tool for the development and optimization of a heterogeneous catalyst. In this Review, we present the surface and interface control of nanoparticle catalysts in the context of oxygen reduction reaction (ORR), electrochemical CO 2 reduction reaction (CO 2 RR), and tandem catalysis in three sections. In the first section, we start with the activity of ORR on the nanoscale surface and then focus on the approaches to optimize the performance of Pt-based catalyst including using alloying, core-shell structure, and high surface area open structures. In the section of CO 2 RR, where the surface composition of the catalysts plays a dominant role, we cover its reaction fundamentals and the performance of different nanosized metal catalysts. Finally, for tandem catalysis, where adjacent catalytic interfaces in a single nanostructure catalyze sequential reactions, we describe its concept and principle, catalyst synthesis methodology, and application in different reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗