Modeling and design of a high efficiency hybrid heat pump clothes dryer
Not Available
TeGrotenhuis, Ward↗
SEARCH · Engineering Papers
Results for “DESIGN”
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.
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Engineering PHL7 for Improved Poly(Ethylene Terephthalate) Depolymerization via Rational Design and Directed Evolution
Enzymatic depolymerization of poly(ethylene terephthalate) (PET) has emerged as a promising approach for polyester recycling, and, to date, many natural and engineered PET hydrolase enzymes have been reported. For industrial use, PET hydrolases must achieve high depolymerization extent and exhibit excellent thermostability. Here, we engineered a natural PET hydrolase, Polyester Hydrolase Leipzig #7 (PHL7), through rational design and directed evolution using a high-throughput screening platform. Four new enzymes were engineered with enhanced properties compared with the parent enzyme, wild-type PHL7 (PHL7-WT), and other benchmark PET hydrolases, under the tested conditions. In bioreactors, the exemplary engineered enzyme, PHL7-Jemez, exhibited improved ability to depolymerize amorphous PET film compared with PHL7-WT at 2.9% and 20% substrate loadings, with 37% and 270% higher hydrolysis, respectively, after 48 h. This study develops several state-of-the-art PET hydrolases and demonstrates a directed evolution platform to engineer high-performance enzymes, which can accelerate enzyme discovery toward improved biocatalytic recycling.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Carbon capture test unit design and development using amine-based solid sorbent
Not Available
Breault, Ronald W.↗
Yield asymmetry design of magnesium alloys by integrated computational materials engineering
Deformation asymmetry of magnesium alloys is an important factor on machine design in the automobile industry. Represented by the ratio of compressive yield stress (CYS) against tensile yield stress (TYS), deformation asymmetry is strongly related to texture and grain size. A polycrystalline viscoplasticity model, modified intermediate Φ-model, is used to predict the deformation behavior of magnesium alloys with different grain sizes. Validated with experimental results, integrated computational materials engineering is applied to find out the route in achieving desired asymmetry via thermomechanical processing. For example, CYS/TYS in rolled texture is smaller than 1 under different loading directions. In other textures, such as extruded texture, CYS/TYS is large along the normal direction. Starting from rolled texture, asymmetry will increase to close to 1 along the rolling direction after being compressed to a strain of 0.2. Our modified Φ-model also shows that grain refinement increases CYS/TYS. Along with texture control, grain refinement also can optimize the yield asymmetry. After the grain size decreases to a critical value, CYS/TYS reaches to 1 because CYS increases much faster than TYS. By tailoring the microstructure using texture control and grain refinement, it is achievable to optimize yield asymmetry in wrought magnesium alloys.
36 MATERIALS SCIENCE↗
Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element
There are currently no approved vaccines or small molecule therapeutics available for the prophylaxis or treatment of Middle East Respiratory Syndrome coronavirus (MERS-CoV) infections. MERS-CoV 3CL protease is essential for viral replication; consequently, it is an attractive target that provides a potentially effective means of developing small molecule therapeutics for combatting MERS-CoV. We describe herein the structure-guided design and evaluation of a novel class of inhibitors of MERS-CoV 3CL protease that embody a piperidine moiety as a design element that is well-suited to exploiting favorable subsite binding interactions to attain optimal pharmacological activity and PK properties. Additionally, the mechanism of action of the compounds and the structural determinants associated with binding were illuminated using X-ray crystallography.
3CL protease↗
Pre-conceptual design activities for the materials plasma exposure experiment
The development of next step fusion facilities such as DEMO or a Fusion Nuclear Science Facility (FNSF) requires first closing technology gaps in a few critical areas. Understanding the material-plasma interface is necessary to enable the development of divertors for long-pulse plasma facilities. A pre-conceptual design for a proposed steady-state linear plasma device, the Materials Plasma Exposure Experiment (MPEX), is underway. A helicon plasma source along with ion cyclotron and electron Bernstein wave heating systems will produce ITER divertor relevant plasma conditions with steady-state parallel heat fluxes of up to 40 MW/m 2 with ion fluxes up to 10 24 /m 2 s on target. Current plans are for the device to use superconducting magnets to produce 1–2 T fields. As a steady-state device, active cooling will be required for components that interact with the plasma (targets, limiters, etc.), as well as for other plasma facing components (transport regions, vacuum tanks, diagnostic ports). Design concepts for the vacuum system, the cooling system, and the plasma heating systems have been completed. The device will include the capability for handling samples that have been neutron irradiated in order to consider the multivariate effects of neutrons, plasma, and high heat-flux on the microstructure of divertor candidate materials. A vacuum cask, which can be disconnected from the high field environment in order to perform in-vacuo diagnosis of the surface evolution is also planned for the facility.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Design of Graded Cathode Catalyst Layers with Various Ionomers for Fuel Cell Application
Proton exchange membrane fuel cells (PEMFCs) powered by green hydrogen (H2) have become a promising alternative to conventional hydrocarbon-fueled power generators. Despite technological advancements, further improvements in efficiency, durability, and low-cost production are required for the widespread adoption of PEMFCs. Though numerous approaches to improve PEMFC electrodes have been reported, most strategies utilize a single material set (e.g., one combination of catalyst and ionomer) to improve performance. Alternatively, anisotropic (graded) electrode structures with locally tunable properties may yield superior electrode performance due to improved ionic and gas phase transport. In this work, graded cathode catalyst layers (CCLs) incorporating different ionomers (Nafion D2020, Aquivion D79-25BS, and HOPI) were designed and prepared. Performance screening shows that some of these graded electrode structures have comparable performance to optimized single-ionomer electrode structures (D2020) suggesting some synergistic benefit. Additionally, we show that electrodes with lower equivalent weight (EW) D79 ionomer near the membrane and D2020 ionomer near the gas diffusion media outperformed electrodes with the inverted configuration. Finally, EIS analysis shows some graded ionomer structures (e.g. D79/D2020) have better than expected H+ conductivity, generally leading to better electrode performance. However, further optimization of ionomer content and catalyst ink formulations is needed to improve overall PEMFC performance.
DIRECT ENERGY CONVERSION↗
Can ionic liquids be used as templating agents for controlled design of uranium-containing nanomaterials?
Graphical abstract: - Highlights: • Uranium oxides nanoparticles prepared using ionic liquids. • IL cation alkyl length impacts oxide morphology. • Low temperature UO{sub 2} synthesis. - Abstract: Nanostructured uranium oxides have been prepared in ionic liquids as templating agents. Using the ionic liquids as reaction media for inorganic nanomaterials takes advantage of the pre-organized structure of the ionic liquids which in turn controls the morphology of the inorganic nanomaterials. Variation of ionic liquid cation structure was investigated to determine the impact on the uranium oxide morphologies. For two ionic liquid cations, increasing the alkyl chain length increases the aspect ratio of the resulting nanostructured oxides. Understanding the resulting metal oxide morphologies could enhance fuel stability and design.
36 MATERIALS SCIENCE↗
Emerging materials and design principles for wurtzite-type ferroelectrics
Not Available
Lee, Cheng-Wei↗
Design of surface protective layer of LiF/FeF 3 nanoparticles in Li-rich cathode for high-capacity Li-ion batteries
Advanced lithium-ion batteries for renewable energy storage applications have become a major research interest in recent years. Much better performance can be realized by improvements in the material surface design, especially for the cathode materials. Here, we present a new design for a surface protective layer formed via a facile aqueous solution process in which a nano-architectured layer of LiF/FeF 3 is epitaxially grown on bulk hierarchical Li-rich cathode Li[Li 0.2 Ni 0.2 Mn 0.6 ]O 2 . Coin cell tests of this material in the voltage range of 2–4.8 V indicated a high reversible capacity (260.1 mA h g -1 at 0.1 C), superior rate performance (129.9 mA h g -1 at 20 C), and excellent capacity retention. Differential scanning calorimetry showed good thermal stability. The enhanced capacity and cycling stability are attributed to the suppression of interfacial side reactions as well as the conversion reaction resulting from the introduction of LiF/FeF 3 as a surface protective layer.
Iron fluoride↗
Design and fabrication of prototype 6×6 cm 2 microchannel plate photodetector with bialkali photocathode for fast timing applications
Planar microchannel plate-based photodetector with bialkali photocathode is capable of fast and accurate time and position resolutions. A new 6 cm x 6 cm photodetector production facility was designed and built at Argonne National Laboratory. Small form-factor MCP-based photodetectors completely constructed of glass were designed and prototypes were successfully fabricated. Knudsen effusion cells were incorporated in the photocathode growth chamber to achieve uniform and high quantum efficiency hotocathodes. The thin film uniformity distribution was simulated and measured for an antimony film deposition, showing uniformity of better than 10%. Several prototype devices with bialkali photocathodes have been fabricated with the described system and their characteristics were evaluated in the large signal (multi-PE) limit. A typical prototype device exhibits time-of-flight resolution of ~ 27 psec and differential time resolution of ~ 9 psec, corresponding to spatial resolution of ~ 0.65 mm.
bialkali photocathode↗
Design and demonstration of a quasi-monoenergetic neutron source
Abstract not provided
22 GENERAL STUDIES OF NUCLEAR REACTORS↗
Design principles and field performance of a solar spectral irradiance meter
Not Available
Tatsiankou, V.↗
Wholesale Electricity Market Design with Increasing Levels of Renewable Generation: Incentivizing Flexibility in System Operations
This paper discusses the importance and challenges of incentivizing flexibility during short-term operations of the bulk power system due to the increasing variability and uncertainty from growing penetrations of variable generation (VG). Operational flexibility can refer to many aspects of a resource's capability to support the power system, such as the speed, range, and duration of power output, as well as the ability to autonomously respond to frequency or voltage changes. Inefficient utilization of existing flexibility, or unwillingness of resources to provide flexibility, can compromise system reliability by not meeting the changing net load, and it can also lead to higher costs when an inefficient use of flexibility resources occurs. There are many existing characteristics of market design that incentivize flexibility in some manner. How they incentivize the provision of flexibility as well as the level of flexibility is still debated. We explore some of these existing market designs, as well as new market mechanisms, such as pay-for-performance regulating reserve and flexible ramping products, that aim to explicitly incentivize the provision of more flexibility to the system, particularly as a result of increasing VG penetration levels.
24 POWER TRANSMISSION AND DISTRIBUTION↗
In Situ Heater Design for Nanoscale Synchrotron-Based Full-Field Transmission X-Ray Microscopy
Abstract The oxidation of nickel powder under a controlled gas and temperature environment was studied using synchrotron-based full-field transmission X-ray microscopy. The use of this technique allowed for the reaction to be imaged in situ at 55 nm resolution. The setup was designed to fit in the limited working distance of the microscope and to provide the gas and temperature environments analogous to solid oxide fuel cell operating conditions. Chemical conversion from nickel to nickel oxide was confirmed using X-ray absorption near-edge structure. Using an unreacted core model, the reaction rate as a function of temperature and activation energy were calculated. This method can be applied to study many other chemical reactions requiring similar environmental conditions.
in situ↗
Design Principles for Efficient and Stable Water Splitting Photoelectrocatalysts
Photoelectrochemical water splitting is a promising avenue for sustainable production of hydrogen used in the chemical industry and hydrogen fuel cells. The basic components of most photoelectrochemical water splitting systems are semiconductor light absorbers coupled to electrocatalysts, which perform the desired chemical reactions. A critical challenge for the design of these systems is the lack of stability for the majority of desired semiconductors under operating water splitting conditions. One strategy to address this issue is to protect the semiconductor by covering it with a stabilizing insulator layer, creating a metal–insulator–semiconductor (MIS) architecture, which has demonstrated improved stability. In addition to enhanced stability, the insulator layer may significantly affect the electron and hole transfer, which governs the recombination rates. Furthermore, the insertion of an insulator layer leads to the introduction of additional insulator/electrocatalyst and insulator/semiconductor interfaces. These interfaces can impact the system’s performance significantly, and they need to be carefully engineered to optimize the efficiencies of MIS systems. In this Account, we describe our recent progress in shedding light on the critical role of the insulator and the interfaces on the performance of MIS systems. We discuss our findings by focusing on the concrete example of planar n-type Si protected by a HfO 2 insulator layer and coupled to a Ni or Ir electrocatalyst that performs the oxygen evolution reaction, one of the water splitting half-reactions. To improve our fundamental understanding of the insulator layer, we precisely control the HfO 2 insulator thickness using atomic layer deposition (ALD), and we perform a series of rigorous electrochemical experiments coupled with theory and modeling. We demonstrate that by tuning the insulator thickness, we can control the flux and recombination of photogenerated electrons and holes to optimize the generated photovoltage. Despite optimizing the thickness, we find that the maximum generated photovoltage in MIS systems is often significantly lower than the upper performance limit, i.e., there are additional losses in the system that could not be addressed by optimizing the insulator thickness. We identify the sources of these losses and describe strategies to minimize them by a combination of improving the semiconductor light absorption, removing nonidealities associated with interfacial defects, and finding alternative insulators with improved charge carrier selectivity. Finally, we quantify the improvements that can be obtained by implementing these specific strategies. Our collective work outlines strategies to analyze MIS systems, identify the sources of efficiency losses, and optimize the design to approach the fundamental performance limits. Furthermore, these general approaches are broadly applicable to photoelectrochemical materials that utilize sunlight to produce value-added chemicals.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
In Silico Design of Methyl-Driven Overhauser Dynamic Nuclear Polarization Agents
Overhauser effect (OE) dynamic nuclear polarization (DNP) has drawn attention owing to its enhanced performance at ultrahigh magnetic fields. The lack of design principles has, nevertheless, limited the development of OE polarizing agents when compared to those used for cross-effect DNP. Here, we measured the 19 F OE DNP performance of a series of CF 3 -functionalized Blatter-type radicals. Using density functional theory calculations, we accurately predict the methyl-driven OE performance, paving the way for computer-aided design of optimized OE DNP polarizing agents.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗