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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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At least 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Structure-activity relationship of Pt catalyst on engineered ceria-alumina support for CO oxidation

In heterogeneous catalysis, the promotion of low temperature activity and enhancement of thermal stability simultaneously especially for precious metal catalysts is always highly demanded but very challenging. In this work, we report a novel Pt catalyst on ceria-alumina (CeO 2 /Al 2 O 3 ) support (Pt/CA-T) engineered by a two-step ceria deposition strategy, exhibiting superior thermal stability and low-temperature carbon monoxide (CO) oxidation activity after activation. Pt single sites anchored to engineered CeO 2 edge sites are much more stable than that to CeO 2 (111) surface, and such stable single sites can be transformed into highly active Pt clusters for efficient low-temperature CO oxidation. Active site identification indicates that the CO oxidation activity of different Pt sites follows such sequence: Pt cluster step sites ≈ Pt cluster terrace sites > Pt cluster corner sites $\gg$ Pt single sites on CeO 2 . The excellent low temperature activity of activated Pt/CA-T catalyst for CO oxidation is associated with its abundant Pt cluster step and terrace sites as well as rich Pt-CeO 2 interfaces, which facilitate the adsorption of active CO species and superior oxygen activation/transfer ability. The present study provides new insights into the structure–activity relationship of Pt-CeO 2 -Al 2 O 3 catalyst, which can also guide the preparation of other highly robust supported catalysts for important industrial applications.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Examination of the Capabilities of Metalorganic Vapor-Phase Epitaxy in Fabrication of Thin InAs/GaSb Layers

The capabilities of metalorganic vapor-phase epitaxy (MOVPE) in fabrication of structures with thin (1–2 nm) alternating InAs/GaSb layers on a GaSb substrate are studied. The characteristics of these structures were examined using transmission electron microscopy and methods of photo- and electroluminescence. It was found that two GaInAsSb solid solutions of different compositions were formed in the active regions of structures in the given growth conditions. The fabricated system was characterized by an emission wavelength of 4.96 μm at a temperature of 77 K. The results reveal new opportunities for bandgap engineering of semiconductor structures based on InAs/GaSb, which are designed for optoelectronic devices operating in the infrared range, provided by MOVPE.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Crystal structures of Moorella thermoacetica cyanuric acid hydrolase reveal conformational flexibility and asymmetry important for catalysis

An ancient enzyme family responsible for the catabolism of the prebiotic chemical cyanuric acid (1,3,5-triazine-2,4,6-triol) was recently discovered and is undergoing proliferation in the modern world due to industrial synthesis and dissemination of 1,3,5-triazine compounds. Cyanuric acid has a highly stabilized ring system such that bacteria require a unique enzyme with a novel fold and subtle active site construction to open the ring. Each cyanuric acid hydrolase monomer consists of three isostructural domains that coordinate and activate the three-fold symmetric substrate cyanuric acid for ring opening. We have now solved a series of X-ray structures of an engineered, thermostable cyanuric acid ring-opening enzyme at 1.51 ~ 2.25 Å resolution, including various complexes with the substrate, a tight-binding inhibitor, or an analog of the reaction intermediate. These structures reveal asymmetric interactions between the enzyme and bound ligands, a metal ion binding coupled to conformational changes and substrate binding important for enzyme stability, and distinct roles of the isostructural domains of the enzyme. The multiple conformations of the enzyme observed across a series of structures and corroborating biochemical data suggest importance of the structural dynamics in facilitating the substrate entry and the ring-opening reaction, catalyzed by a conserved Ser-Lys dyad.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

An Evolutionarily Conserved Structural Platform for PRC2 Inhibition by a Class of Ezh2 Inhibitors

Polycomb repressive complex 2 (PRC2) mediates trimethylation of histone H3K27 (H3K27me3), an epigenetic hallmark for repressed chromatin. Overactive mutants of the histone lysine methyltransferase subunit of PRC2, Ezh2, are found in various types of cancers. Pyridone-containing inhibitors such as GSK126 compete with S-adenosylmethionine (SAM) for Ezh2 binding and effectively inhibit PRC2 activity. PRC2 from the thermophilic fungus Chaetomium thermophilum (ct) is functionally similar to the human version in several regards and has the added advantage of producing high-resolution crystal structures, although inhibitor-bound structures of human or human/chameleon PRC2 are also available at up to 2.6 Å resolution. We solved crystal structures of both human and ctPRC2 bound to GSK126 and the structurally similar inhibitor GSK343. While the two organisms feature a disparate degree of inhibitor potency, surprisingly, GSK126 binds in a similar manner in both structures. Structure-guided protein engineering of the drug binding pocket allowed us to introduce humanizing mutations into ctEzh2 to produce a ctPRC2 variant that is more susceptible to GSK126 inhibition. Additional analysis indicated that an evolutionarily conserved structural platform dictates a unique mode of GSK126 binding, suggesting a mechanism of drug selectivity. The existing drug scaffold may thus be used to probe the function and cellular regulation of PRC2 in a wide spectrum of organisms, ranging from fungi to humans.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Crystal structure of F95Q epi-isozizaene synthase, an engineered sesquiterpene cyclase that generates biofuel precursors β- and γ-curcumene

The saturated hydrocarbon bisabolane is a diesel fuel substitute that can be derived from sesquiterpene precursors bisabolene or curcumene. These sesquiterpenes are generated from farnesyl diphosphate in reactions catalyzed by eponymous terpenoid cyclases, but they can also be generated by engineered terpenoid cyclases in which cyclization cascades have been reprogrammed by mutagenesis. Here, we describe the X-ray crystal structure determination of F95Q epi-isozizaene synthase (EIZS), in which the new activity of curcumene biosynthesis has been introduced and the native activity of epi-isozizaene biosynthesis has been suppressed. F95Q EIZS generates β- and γ-curcumene regioisomers with greater than 50% yield. Structural analysis of the closed active site conformation, stabilized by the binding of 3 Mg 2+ ions, inorganic pyrophosphate, and the benzyltriethylammonium cation, reveals a product-like active site contour that serves as the cyclization template. Remolding the active site contour to resemble curcumene instead of epi-isozizaene is the principal determinant of the reprogrammed cyclization cascade. Intriguingly, an ordered water molecule comprises part of the active site contour. Additionally, this water molecule may also serve as a final proton acceptor, along with inorganic pyrophosphate, in the generation of curcumene regioisomers; it may also contribute to the formation of sesquiterpene alcohols identified as minor side products. Thus, the substitution of polar side chains for nonpolar side chains in terpenoid cyclase active sites can result in the stabilization of bound water molecules that, in turn, can serve template functions in isoprenoid cyclization reactions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Mechanical Engineering Safety Note 1012910313-AA: CEA LTIC Structural Integrity

The LRU Target Insert Cryostat (LTIC) is the end effector of the NIF Cryogenic Target Positioner (CryoTarpos), which houses a cooling system to support cryogenic target experiments at NIF. The LTIC maintains a target at micron level positional stability and millikelvin level temperature stability during a NIF shot and is also subject to a portion of the blast load governed by the solid angle subtended by the blast shield at the front of the system. This MESN evaluates loading of the CEA LTIC, a redesigned LTIC to be fielded at Laser Megajoule (LMJ) in France, which has been designed to lay out requirements agreed upon between LLNL and CEA personnel. The LMJ version of CryoTarpos is referred to as the PCC. A high-level system overview of the LTIC on the PCC is shown.

42 ENGINEERING↗
DOE OSTI2024

Opportunities and Challenges for Machine Learning-Assisted Enzyme Engineering

Enzymes can be engineered at the level of their amino acid sequences to optimize key properties such as expression, stability, substrate range, and catalytic efficiency or even to unlock new catalytic activities not found in nature. Because the search space of possible proteins is vast, enzyme engineering usually involves discovering an enzyme starting point that has some level of the desired activity followed by directed evolution to improve its “fitness” for a desired application. Recently, machine learning (ML) has emerged as a powerful tool to complement this empirical process. ML models can contribute to (1) starting point discovery by functional annotation of known protein sequences or generating novel protein sequences with desired functions and (2) navigating protein fitness landscapes for fitness optimization by learning mappings between protein sequences and their associated fitness values. In this Outlook, we explain how ML complements enzyme engineering and discuss its future potential to unlock improved engineering outcomes.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Nonadiabatic Flamelet Formulation for Predicting Wall Heat Transfer in Rocket Engines

A flamelet-based combustion model is introduced for the prediction of wall heat transfer in rocket engines and confined combustion systems. To account for convective heat loss due to the interaction of the flame with the wall, a permeable thermal boundary condition is introduced in the counterflow diffusion flame configuration. The solution of the resulting nonadiabatic flame structure forms a three-dimensional manifold, which is parameterized in terms of mixture fraction, progress variable, and temperature. The performance of the model is first assessed through a direct numerical simulation analysis of an H 2 /O 2 diffusion flame that is stabilized at an inert isothermal wall. The developed nonadiabatic flamelet model is shown to accurately predict the temperature, chemical composition, and wall heat transfer. Combined with a presumed probability density function closure, the model is then applied to large-eddy simulation of a single-injector rocket combustor to examine effects of heat transfer on the turbulent flame structure in rocket engines.

42 ENGINEERING↗
DOE OSTI2019

Main Directions of Recent Works on Al-Zn-Based Alloys for Foundry Engineering

The composition and structural modification of high-aluminum zinc alloys and high-zinc aluminum alloys influence their wear properties and structural stability. The work described has been aimed at improving properties of the sand-cast Al-Zn-based foundry alloys, particularly their ductility and dimensional stability, by melt inoculation and/or change of chemical composition. In a series of studies, high-aluminum Zn-(25-26) wt.% Al-(1-2.5) wt.% Cu and high-zinc Al-(27-30) wt.% Zn-(1.5-2.5) wt.% Cu alloys have been doped with different levels of added Ti and Mn. The alloys’ structure and mechanical properties have been studied using scanning electron microscopy (SEM), light microscopy (LM), dilatometry and pin-on-disk wear measurements. A small addition of Ti introduced with Zn-4Ti master alloy leads to significant grain refinement of the high-aluminum zinc alloys. A small addition of Ti introduced with Al-3Ti-0.15C master alloy leads to significant grain refinement of the high-zinc aluminum alloys. In the ternary alloys, partially replacing Cu with Ti and/or Mn allows dimensional changes to be reduced while preserving good wear properties.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Predicting non-linear stress–strain response of mesostructured cellular materials using supervised autoencoder

Recent breakthroughs in advanced manufacturing capabilities have made it possible to design and print sophisticated topologies of cellular structures using diverse engineering materials such as metals, polymers, and ceramics. In these architectured materials, it is often desirable to tailor the mechanical properties by altering the unit cell topology. This necessitates an in-depth understanding of how the topology of the unit cell structure affects the macroscopic behavior of the material in both the linear and the non-linear regimes encountered under large compression. Here, we have developed a machine learning (ML) approach capable of accelerating the prediction of the stress–strain response of a polymer-based cellular structure under uniaxial confined compression. As part of generating the training data for ML, 60,000 mesostructures were generated using a relatively novel approach based on cellular automata, and their corresponding stress–strain responses were obtained from the finite element simulations. Principal component analysis (PCA) was used to reduce the dimensionality of the stress–strain curves. With only 20 principal components, PCA captured 99.89% of the variance in the stress–strain curves while reducing the dimensionality by 5X. ML using supervised autoencoder was able to successfully speed up the prediction of the non-linear stress–strain response of a unit cell by up to 4600X. The proposed method can serve as an efficient data generation tool and a rapid means for predicting the structure–property relationship through accelerated forward modeling of cellular materials under compaction, in cases where the macroscopic stress–strain response is governed by the unit-cell topology.

36 MATERIALS SCIENCE↗
DOE OSTI2020

High Thermoelectric Performance in the New Cubic Semiconductor AgSnSbSe 3 by High-Entropy Engineering

We investigate the structural and physical properties of the AgSn m SbSe m+2 system with m = 1-20 (i.e., SnSe matrix and ~5-50% AgSbSe 2 ) from atomic, nano, and macro length scales. We find the 50:50 composition, with m = 1 (i.e., AgSnSbSe 3 ), forms a stable cation-disordered cubic rock-salt p-type semiconductor with a special multi-peak electronic valence band structure. AgSnSbSe 3 has an intrinsically low lattice thermal conductivity of ~0.47 W m -1 K -1 at 673 K owing to the synergy of cation disorder, phonon anharmonicity, low phonon velocity, and low-frequency optical modes. Furthermore, Te alloying on Se sites creates a quinary high-entropy NaCl-type solid solution AgSnSbSe 3-x Te x with randomly disordered cations and anions. The extra point defects and lattice dislocations lead to glass-like lattice thermal conductivities of ~0.32 W m -1 K -1 at 723 K and higher hole carrier concentration than AgSnSbSe 3 . Concurrently, the Te alloying promotes greater convergence of the multiple valence band maxima in AgSnSbSe 1.5 Te 1.5 , the composition with the highest configurational entropy. Facilitated by these favorable modifications, we achieve a high average power factor of ~9.54 μW cm -1 K -2 (400-773 K), a peak thermoelectric figure of merit ZT of 1.14 at 723 K, and a high average ZT of ~1.0 over a wide temperature range of 400-773 K in AgSnSbSe 1.5 Te 1.5 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Bacterial microcompartments: tiny organelles with big potential

Organization of metabolic processes within the space of a cell is critical for the survival of many organisms. In bacteria, spatial organization is achieved via proteinaceous organelles called bacterial microcompartments, which encapsulate pathway enzymes, substrates, and co-factors to drive the safe and efficient metabolism of niche carbon sources. Microcompartments are self-assembled from shell proteins that encapsulate a core comprising various enzymes. Here, this review discusses how recent advances in understanding microcompartment structure and assembly have informed engineering efforts to repurpose compartments and compartment-based structures for non-native functions. These advances, both in understanding of the native structure and function of compartments, as well as in the engineering of new functions, will pave the way for the use of these structures in bacterial cell factories.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Composite Lithium Metal Structure to Mitigate Pulverization and Enable Long‐Life Batteries

In lithium metal batteries, non‐uniform stripping of lithium results in pit formation, which promotes subsequent non‐uniform, dendritic deposition. This viscous cycle leads to pulverization of lithium which promotes cell shorting or capacity degradation, symptoms further exaggerated by high electrode areal loading and lean electrolytes. Here, to address this challenge, a composite lithium metal anode is engineered that contains uniformly distributed, nanometer‐sized carbon particles. This composite lithium is shown to strip more uniformly since the growth of non‐uniform pits is intercepted by the carbon particles. This mechanism is corroborated by a continuum electrochemical model. Subsequent lithium deposition on carbon particles is also found to be more uniform than on the surface with irregular pits. Notably, the pulverization rate of composite lithium is 26 times slower than that of commercial lithium. Moreover, in a Li‐S battery with sulfurized polyacrylonitrile cathode, the use of the composite anode extends the cycle life by three times when the areal capacity is 8 mAh cm −2 . The approach of using an engineered lithium composite structure to address challenges during both stripping and plating can inform future designs of lithium metal anodes for high areal capacity operations.

high areal capacity↗
DOE OSTI2020

In situ synchrotron pair distribution function analysis to monitor synthetic pathways under electromagnetic excitation

Electromagnetic (EM) fields, specifically microwave radiation (MWR), can significantly influence the synthesis of ceramic oxide materials and promote rapid, low-temperature growth. However, the mechanisms by which EM fields affect the phase formation process are not well understood. A major limitation to increasing this understanding has been the lack of information regarding dynamic changes in local atomic structure during MWR exposure compared to conventional hydrothermal synthesis routes. Here, we utilize in situ synchrotron X-ray pair distribution function (PDF) analysis to monitor MWR-assisted SnO 2 nanoparticle synthesis. A clear impact of the EM field is demonstrated, with MWR inducing changes in nearest neighbor distances and peaks in oxygen atomic displacement that do not occur during synthesis without MWR exposure. The observed local structural disorder serves as a precursor to rapid rutile SnO 2 nanoparticle crystallization, suggesting that EM field-assisted growth is mediated by changes to the oxygen sublattice. These findings further our understanding of the mechanisms underlying MWR-assisted synthesis and represent a step towards utilizing EM fields to engineer tailored atomic structures for a broad range of applications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Model predictive control of mixing controlled compression ignition operation for low reactivity fuels

Using gasoline or other low reactivity fuels with a pilot injection or port fuel injection in a compression ignition engine has shown great potential in reducing NOx emissions while keeping high thermal efficiency compared to diesel. However, excessive combustion noise is caused by a high maximum pressure rise rate in the cylinder due to the higher fractions of premixed charge of the low-reactivity fuel. This noise can result in structural damage to engine components and as such, combustion noise limits the range of the operating parameters and makes the control of such engines challenging. In this study, a simulation environment was built up in MATLAB/Simulink leveraging a physics-based zero-dimension combustion model to capture the in-cylinder pressure time traces as well as metrics relevant to thermal efficiency and combustion noise. Here, in order to also facilitate the control of emissions, machine learning models were investigated to capture NOx emissions. A kernel-based extreme learning machine (K-ELM) performed best and had a coefficient of correlation (R-squared) of 0.998. The combustion and NOx emission models are valid for not only conventional gasoline fuel but also oxygenated alternative fuel blends at three different pilot injection strategies. In order to track key combustion metrics while keeping noise and emissions within constraints, a model predictive control (MPC) was applied for a compression ignition engine operating with a range of potential fuels and fuel injection strategies. The MPC is validated under different scenarios, including a load step change, fuel type change, and injection strategy change, with proportional–integral (PI) control as the baseline. The simulation results show that MPC reduces about 26% of ringing intensity in the transient process and 17% at the steady state for E30. Generally, MPC can optimize the overall performance through modifying the main injection timing, pilot fuel mass, and exhaust gas recirculation (EGR) fraction.

42 ENGINEERING↗