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All sources NASA NTRS DOE OSTI

DOE OSTI2024

High-resolution chemical patterns from negative tone resists for the integration of extreme ultraviolet patterns of metal-oxide resists with directed self-assembly of block copolymers

Extreme ultraviolet (EUV) lithography faces significant challenges in designing suitable resist materials that can provide adequate precision, while maintaining economically viable throughput. These challenges in resist materials have led to printing failures and high roughness in EUV patterns, compromising the performance of semiconductor devices. Integrating directed self-assembly (DSA) of block copolymers (BCPs) with EUV lithography offers a promising solution because, while the BCPs register to the EUV-defined chemical guiding pattern, the thermodynamically determined structures of the BCPs automatically rectify defects and roughness in the EUV pattern. Despite the superior resolution of metal-oxide EUV resists (MORs), their application to DSA is limited by the difficulty in converting them into chemical patterns that allow effective transfer of the rectified patterns of DSA films into inorganic materials. To address this challenge, this study introduces a novel strategy for fabricating chemical patterns using hydrogen silsesquioxane (HSQ), a high-resolution negative tone inorganic resist, as a model system for MORs. Initially, a sacrificial Cr pattern is generated from HSQ patterns via reactive ion etching. The sacrificial Cr pattern is converted into a chemical pattern by first grafting a water-soluble polyethylene oxide brush onto the substrate, then wet etching the Cr, and finally grafting nonpolar polystyrene brushes. Assembling polystyrene-block-poly(methyl methacrylate) on these patterns results in structures oriented and registered with the underlying pattern, achieving 24 nm full-pitch resolutions. In conclusion, this approach has the potential to integrate MOR patterns into the DSA process, thereby enabling the generation of high-quality sub-10 nm patterns with high-χ BCPs.

Atomic force microscopy↗

DOE OSTI2021

Surfactant-Free Synthesis of Three-Dimensional Perovskite Titania-Based Micron-Scale Motifs Used as Catalytic Supports for the Methanol Oxidation Reaction

We synthesized and subsequently rationalized the formation of a series of 3D hierarchical metal oxide spherical motifs. Specifically, we varied the chemical composition within a family of ATiO 3 (wherein “A” = Ca, Sr, and Ba) perovskites, using a two-step, surfactant-free synthesis procedure to generate structures with average diameters of ~3 microns. In terms of demonstrating the practicality of these perovskite materials, we have explored their use as supports for the methanol oxidation reaction (MOR) as a function of their size, morphology, and chemical composition. The MOR activity of our target systems was found to increase with decreasing ionic radius of the “A” site cation, in order of Pt/CaTiO 3 (CTO) > Pt/SrTiO 3 (STO) > Pt/BaTiO 3 (BTO). With respect to morphology, we observed an MOR enhancement of our 3D spherical motifs, as compared with either ultra-small or cubic control samples. Moreover, the Pt/CTO sample yielded not only improved mass and specific activity values but also a greater stability and durability, as compared with both commercial TiO 2 nanoparticle standards and precursor TiO 2 templates.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

A Perspective on Solar-Driven Electrochemical Routes for Sustainable Methanol Production

The transition towards sustainable and renewable energy sources is imperative in mitigating the environmental impacts of escalating global energy consumption. Methanol, with its versatile applications and potential as a clean energy carrier, a precursor chemical, and a valuable commodity, emerges as a promising solution within the realm of renewable energy technologies. This work explores the integration of electrochemistry with solar power to drive efficient methanol production processes, focusing on electrochemical reduction (ECR) of CO 2 and methane oxidation reaction (MOR) as pathways for methanol synthesis. Through detailed analysis and calculations, we evaluate the thermodynamic limits and realistic solar-to-fuel (STF) efficiencies of ECR and MOR. Our investigation encompasses the characterization of multijunction light absorbers, determination of thermoneutral potentials, and assessment of STF efficiencies under varying conditions. We identify the challenges and opportunities inherent in both ECR and MOR pathways, shedding light on catalyst stability, reaction kinetics, and system optimization, thereby providing insights into the prospects and challenges of solar-driven methanol synthesis, offering a pathway towards a cleaner and more sustainable energy future.

30 DIRECT ENERGY CONVERSION↗

NASA NTRS1979

Plagiogranites as late-stage immiscible liquids in ophiolite and mid-ocean ridge suites - An experimental study

A study of relationships between basic and acidic rocks was made by fractionating primitive basalt at low pressure anhydrous conditions at various fugacities. Fractionally crystallized basalt became increasingly enriched in iron which became silicate liquid immiscible, producing Fe-enriched basaltic and granitic liquids. The latter is similar to plagiogranites found in mid-oceanic rift (MOR) regions, showing that silicate liquid immiscibility could be the petrogenic process which produces plagiogranites in some MOR regions and ophiolites. The major problem in considering plagiogranites as products of silicate liquid immiscibility is absence of any description of the Fe-enriched conjugate liquid in the ophiolite or MOR literature, and the identification of this magma is essential for a definite case of silicate liquid immiscibility.

Dixon, S.↗

NASA NTRS1982

Human factors analysis of workstation design: Earth Radiation Budget Satellite Mission Operations Room

A human factors analysis addressed three related yet distinct issues within the area of workstation design for the Earth Radiation Budget Satellite (ERBS) mission operation room (MOR). The first issue, physical layout of the MOR, received the most intensive effort. It involved the positioning of clusters of equipment within the physical dimensions of the ERBS MOR. The second issue for analysis was comprised of several environmental concerns, such as lighting, furniture, and heating and ventilation systems. The third issue was component arrangement, involving the physical arrangement of individual components within clusters of consoles, e.g., a communications panel.

Stewart, L. J.↗

NASA NTRS1998

Kinetic preference for the 3'-5'-linked dimer in the reaction of guanosine 5'-phosphorylmorpholinamide with deoxyguanosine 5'-phosphoryl-2-methylimidazolide as a function of poly(C) concentration

The formation of the internucleotide bond in diguanylate synthesis was studied in aqueous solution at pH 8 and 0.2 M Mg2+ in the presence and absence of polycytidylate, poly(C). The investigation was simplified by using guanosine 5'-phosphorylmorpholinamide, mor-pG, which can act only as a nucleophile, and deoxyguanosine 5'-phosphoryl-2-methylimidazolide, 2-MeImpdG, which can act only as an electrophile. The time-dependent product distribution was monitored by high-performance liquid chromatography (HPLC) and liquid chromatography mass spectrometry (LC/MS). In the absence of poly(C) the reaction between mor-pG and 2-MeImpdG yielded small amounts of the dimer mor-pGpdG with a regioselectivity of 2'-5':3'-5' = 3.5. In the presence of poly(C) dimer yields increased and a reversal in regioselectivity occurred; both effects were in proportion to the concentration of the polymer. The results can be quantitatively explained with the proposition that poly(C), acting as the template, catalyzes the reaction between template-bound monomers by about a factor of 4-5 over the reaction in solution and yields dimers with a regioselectivity of 2'-5':3'-5' approximately 0.33. These findings illustrate the intrinsic preference of guanosine monomers to correctly self-assemble on the appropriate template.

NASA Discipline Exobiology↗

NASA NTRS2016

Model Order Reduction of Aeroservoelastic Model of Flexible Aircraft

This paper presents a holistic model order reduction (MOR) methodology and framework that integrates key technological elements of sequential model reduction, consistent model representation, and model interpolation for constructing high-quality linear parameter-varying (LPV) aeroservoelastic (ASE) reduced order models (ROMs) of flexible aircraft. The sequential MOR encapsulates a suite of reduction techniques, such as truncation and residualization, modal reduction, and balanced realization and truncation to achieve optimal ROMs at grid points across the flight envelope. The consistence in state representation among local ROMs is obtained by the novel method of common subspace reprojection. Model interpolation is then exploited to stitch ROMs at grid points to build a global LPV ASE ROM feasible to arbitrary flight condition. The MOR method is applied to the X-56A MUTT vehicle with flexible wing being tested at NASA/AFRC for flutter suppression and gust load alleviation. Our studies demonstrated that relative to the fullorder model, our X-56A ROM can accurately and reliably capture vehicles dynamics at various flight conditions in the target frequency regime while the number of states in ROM can be reduced by 10X (from 180 to 19), and hence, holds great promise for robust ASE controller synthesis and novel vehicle design.

aeroelasticity↗

NASA NTRS2017

Genetic Algorithm-Guided, Adaptive Model Order Reduction of Flexible Aircrafts

This paper presents a methodology for automated model order reduction (MOR) of flexible aircrafts to construct linear parameter-varying (LPV) reduced order models (ROM) for aeroservoelasticity (ASE) analysis and control synthesis in broad flight parameter space. The novelty includes utilization of genetic algorithms (GAs) to automatically determine the states for reduction while minimizing the trial-and-error process and heuristics requirement to perform MOR; balanced truncation for unstable systems to achieve locally optimal realization of the full model; congruence transformation for "weak" fulfillment of state consistency across the entire flight parameter space; and ROM interpolation based on adaptive grid refinement to generate a globally functional LPV ASE ROM. The methodology is applied to the X-56A MUTT model currently being tested at NASA/AFRC for flutter suppression and gust load alleviation. Our studies indicate that X-56A ROM with less than one-seventh the number of states relative to the original model is able to accurately predict system response among all input-output channels for pitch, roll, and ASE control at various flight conditions. The GA-guided approach exceeds manual and empirical state selection in terms of efficiency and accuracy. The adaptive refinement allows selective addition of the grid points in the parameter space where flight dynamics varies dramatically to enhance interpolation accuracy without over-burdening controller synthesis and onboard memory efforts downstream. The present MOR framework can be used by control engineers for robust ASE controller synthesis and novel vehicle design.

Numerical Analysi↗

DOE OSTI2025

Intrinsic activation energies for ring contraction of allylic cations in zeolites

Cyclic carbocations are important intermediates in zeolite-catalyzed chemistries such as methanol-to-hydrocarbons conversion, naphthenes ring opening, or coke formation. While information about their thermodynamic stability exists, little is known about the kinetics of formation and transformation of cyclic carbocations in zeolites. To fill this knowledge gap, ring contraction of the 1,3,5,5-tetramethylcyclohexenyl cation (C 10 H 17 + ), a representative of 6-membered ring allylic cations, was investigated by in situ UV–vis and IR spectroscopy. Protonic forms of zeolites served as catalysts, at temperatures from 80 °C to 135 °C. Significant oligomerization and hydride transfer in BEA and FAU hampered kinetics analysis, whereas ring contraction dominated in the channels of MOR. The reactant cation, characterized by an electronic absorption at 314 nm and an allylic stretch at 1549 cm −1 , contracted to both a 1,3-alkyl-substituted cyclopentenyl cation (287 nm and 1506 cm −1 ) and a 1,2,3-alkyl-substituted cyclopentenyl cation (297 nm and 1489 cm −1 ). Collection of time-resolved IR spectra and fitting of the intensities with various kinetic models revealed a third transformation, which is expected from thermodynamics: the 1,3-alkyl-substituted cyclopentenyl cation isomerizes to the 1,2,3-alkyl-substituted cyclopentenyl cation. Series of IR spectra recorded at different temperatures delivered intrinsic activation enthalpies (entropies) in MOR of 67 ± 2 kJ mol −1 (−130 ± 6 J mol −1 K −1 ) and 90 ± 3 kJ mol −1 (−70 ± 8 J mol −1 K −1 ) for the contraction to 1,3- and 1,2,3-substituted species, and of 88 ± 5 kJ mol −1 (−84 ± 12 J mol −1 K −1 ) for the isomerization. The findings characterize one path – via contraction of larger rings – to different cyclopentenyl species in zeolites; and the associated, moderate activation energies suggest such transformations contribute to many complex hydrocarbon reaction networks.

Acid catalysis↗

DOE OSTI2022

Role of Zeolite Structural Properties toward Iodine Capture: A Head-to-head Evaluation of Framework Type and Chemical Composition

This study evaluated zeolite-based sorbents for iodine gas [I2(g)] capture. Based on the framework structures and porosities, five zeolites, including two faujasite (FAU), one ZSM-5 (MFI), one mesoMFI, one ZSM-22 (TON), as well as two mesoporous materials, were evaluated for I2(g) capture at room temperature and 150 °C in an iodine-saturated environment. From these preliminary studies, the three best-performing zeolites were ion-exchanged with Ag+ and evaluated for I2(g) capture under similar conditions. Energy-dispersive X-ray spectroscopy data suggest that Ag-FAU frameworks were the materials with the highest capacity for I2(g) in this study, showing ~3× higher adsorption compared to Ag-mordenite (Ag-MOR) at room temperature, but X-ray diffraction measurements show that the faujasite structure collapsed during the adsorption studies because of dealumination. The Ag-MFI zeolites are decent sorbents in real-life applications, showing both good sorption capacities and higher stability. In-depth analyses and characterizations, including synchrotron X-ray absorption spectroscopy, revealed the influence of structural and chemical properties of zeolites on the performance for iodine adsorption from the gas phase.

aluminosilicate zeolites, iodine, porosity, acidit↗

DOE OSTI2023

Speciation and Reactivity Control of Cu-Oxo Clusters via Extraframework Al in Mordenite for Methane Oxidation

The stoichiometric conversion of methane to methanol by Cu-exchanged zeolites can be brought to highest yields by the presence of extraframework Al and high CH 4 chemical potentials. Here, combining theory and experiments, the differences in chemical reactivity of monometallic Cu-oxo and bimetallic Cu-Al-oxo nanoclusters stabilized in zeolite mordenite (MOR) are investigated. Cu-L 3 edge X-ray absorption near-edge structure (XANES), infrared (IR), and ultraviolet–visible (UV–vis) spectroscopies, in combination with CH 4 oxidation activity tests, support the presence of two types of active clusters in MOR and allow quantification of the relative proportions of each type in dependence of the Cu concentration. Ab initio molecular dynamics (MD) calculations and thermodynamic analyses indicate that the superior performance of materials enriched in Cu-Al-oxo clusters is related to the activity of two μ-oxo bridges in the cluster. Replacing H 2 O with ethanol in the product extraction step led to the formation of ethyl methyl ether, expanding this way the applicability of these materials for the activation and functionalization of CH 4 . We show that competition between different ion-exchanged metal-oxo structures during the synthesis of Cu-exchanged zeolites determines the formation of active species, and this provides guidelines for the synthesis of highly active materials for CH 4 activation and functionalization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Mechanisms of QT prolongation by buprenorphine cannot be explained by direct hERG channel block

Buprenorphine is a μ-opioid receptor (MOR) partial agonist used to manage pain and addiction. QT C prolongation that crosses the 10 msec threshold of regulatory concern was observed at a supratherapeutic dose in two thorough QT studies for the transdermal buprenorphine product BUTRANS®. Because QT C prolongation can be associated with Torsades de Pointes (TdP), a rare but potentially fatal ventricular arrhythmia, these results have led to further investigation of the electrophysiological effects of buprenorphine. Drug-induced QT C prolongation and TdP are most commonly caused by acute inhibition of hERG current (I hERG ) that contribute to the repolarizing phase of the ventricular action potentials (APs). Concomitant inhibition of inward late Na + (I NaL ) and/or L-type Ca 2+ (I CaL ) current can offer some protection against proarrhythmia. Therefore, we characterized the effects of buprenorphine and its major metabolite norbuprenorphine on cardiac hERG, Ca 2+ , and Na + ion channels, as well as cardiac APs. For comparison, methadone, a MOR agonist associated with QT C prolongation and high TdP risk, and naltrexone and naloxone, two opioid receptor antagonists, were also studied. Whole cell recordings were performed at 37°C on cells stably expressing hERG, Ca V 1.2, and Na V 1.5 proteins. Microelectrode array (MEA) recordings were made on human induced pluripotent stem cell-derived cardiomyocytes (iPSC-CMs). The results showed that buprenorphine, norbuprenorphine, naltrexone, and naloxone had no effect on I hERG , I CaL , I NaL , and peak Na + current (I NaP ) at clinically relevant concentrations. In contrast, methadone inhibited I hERG , I CaL , and I NaL . Experiments on iPSC-CMs showed a lack of effect for buprenorphine, norbuprenorphine, naltrexone, and naloxone, and delayed repolarization for methadone at clinically relevant concentrations. The mechanism of QT C prolongation is opioid moiety-specific. This remains undefined for buprenorphine, while for methadone it involves direct hERG channel block. There is no evidence that buprenorphine use is associated with TdP. Whether this lack of TdP risk can be generalized to other drugs with QT C prolongation not mediated by acute hERG channel block warrants further study.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

EFIT‐AI: Machine Learning and Artificial Intelligence Assisted Equilibrium Reconstruction for Tokamak Experiments and Burning Plasmas (Final Report)

The EFIT-AI project is creating a modern advanced equilibrium reconstruction code suitable for tokamak experiments of burning plasmas. EFIT [1,2] was the first and is the most extensively used equilibrium reconstruction code in the world. This project builds on the production-level experience and adds key elements as follows. 1. A Model Order Reduction (MOR) version of the two-dimensional (2D) Grad-Shafranov equation solver (EFIT-MORNN) using physics-informed neural networks. 2. Improved optimization and data analysis capabilities using a Bayesian framework enhanced with machine learning. 3. A MOR version of the three-dimensional (3D) perturbed equilibrium reconstruction tool.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Independent Evidence for the Preservation of Endogenous Bone Biochemistry in a Specimen of Tyrannosaurus rex

Biomolecules preserved in deep time have potential to shed light on major evolutionary questions, driving the search for new and more rigorous methods to detect them. Despite the increasing body of evidence from a wide variety of new, high resolution/high sensitivity analytical techniques, this research is commonly met with skepticism, as the long standing dogma persists that such preservation in very deep time (>1 Ma) is unlikely. The Late Cretaceous dinosaur Tyrannosaurus rex (MOR 1125) has been shown, through multiple biochemical studies, to preserve original bone chemistry. Here, we provide additional, independent support that deep time bimolecular preservation is possible. We use synchrotron X-ray fluorescence imaging (XRF) and X-ray absorption spectroscopy (XAS) to investigate a section from the femur of this dinosaur, and demonstrate preservation of elements (S, Ca, and Zn) associated with bone remodeling and redeposition. We then compare these data to the bone of an extant dinosaur (bird), as well as a second non-avian dinosaur, Tenontosaurus tilletti (OMNH 34784) that did not preserve any sign of original biochemistry. Our data indicate that MOR 1125 bone cortices have similar bone elemental distributions to that of an extant bird, which supports preservation of original endogenous chemistry in this specimen.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1985

Transformation toughened ceramics for the heavy duty diesel engine technology program, phase 2

The objective of this program is to develop an insulating structural ceramic for application in a heavy duty adiabatic diesel engine. The approach is to employ transformation toughening (TT) by additions of zirconia-hafnia solid solution (ZHSS). The feasibility of using ZHSS as a toughening agent in mullite and alumina has been demonstrated in Phase 1 of this work. Based on Phase 1 results, a decision was made to concentrate the Phase 2 effort on process optimization of the TT mullite. A strong factor in that decision was the low thermal conductivity and high thermal shock resistance of the mullite. Results of the Phase 2 effort indicate that optimum toughening of mullite by additions of ZHSS is difficult to achieve due to apparent sensitivity to morphology. The 48 ksi room temperature modulus-of-rupture (MOR) achieved in selected specimens is approximately 50% of the original strength target. The MOR deteriorated to 34 ksi at 800 C.

Musikant, S.↗

NASA NTRS1988

Nondestructive evaluation of sintered ceramics

Radiography and several acoustic and thermoacoustic microscopy techniques are investigated for application to structural ceramics for advanced heat engines. A comparison is made of the results obtained from the use of scanning acoustic microscopy (SAM), scanning laser acoustic microscopy (SLAM), and thermoacoustic microscopy (TAM). These techniques are evaluated on research samples of green and sintered monolithic silicon nitrides and silicon carbides in the form of modulus-of-rupture (MOR) bars containing deliberately introduced flaws. Strengths and limitations of the techniques are described, with the emphasis being on statistics of detectability of flaws that constitute potential fracture origins. Further, it is shown that radiographic evaluation and guidance helped develop uniform high-density Si3N4 MOR bars with improved four-point flexural strength (875, 544, and 462 MPa at room temperature, 1200 C, 1370 C, respectively) and reduced scatter in bend strength.

Baaklini, George Y.↗

NASA NTRS1986

Nondestructive evaluation of structural ceramics

Research on nondestructive evaluation (NDE) of structural ceramics for heat engine applications is reviewed. Microfocus radiography and scanning laser acoustic microscopy are the NDE techniques highlighted. The techniques were applied to research samples of sintered silicon nitride and silicon carbide in the form of modulus-of-rupture (MOR) bars. The strength and limitations of the aforementioned techniques are given in terms of probablility of detection for voids in green and sintered MOR bars. Voids for this purpose were introduced by seeding green ceramic bars and characterizing each void in terms of its size, shape, location, and nature before and after sintering. The effects of material density, microstructure, surface finish, thickness, void depth, and size characteristics on detectability are summarized.

Vary, Alex↗

NASA NTRS1986

Improved silicon carbide for advanced heat engines

The development of silicon carbide materials of high strength was initiated and components of complex shape and high reliability were formed. The approach was to adapt a beta-SiC powder and binder system to the injection molding process and to develop procedures and process parameters capable of providing a sintered silicon carbide material with improved properties. The initial effort was to characterize the baseline precursor materials, develop mixing and injection molding procedures for fabricating test bars, and characterize the properties of the sintered materials. Parallel studies of various mixing, dewaxing, and sintering procedures were performed in order to distinguish process routes for improving material properties. A total of 276 modulus-of-rupture (MOR) bars of the baseline material was molded, and 122 bars were fully processed to a sinter density of approximately 95 percent. Fluid mixing techniques were developed which significantly reduced flaw size and improved the strength of the material. Initial MOR tests indicated that strength of the fluid-mixed material exceeds the baseline property by more than 33 percent. the baseline property by more than 33 percent.

Whalen, Thomas J.↗