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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Rational design of stable functional metal–organic frameworks

Functional porous metal–organic frameworks (MOFs) have been explored for a number of potential applications in catalysis, chemical sensing, water capture, gas storage, and separation. MOFs are among the most promising candidates to address challenges facing our society related to energy and environment, but the successful implementation of functional porous MOF materials are contingent on their stability; therefore, the rational design of stable MOFs plays an important role towards the development of functional porous MOFs. In this Focus article, we summarize progress in the rational design and synthesis of stable MOFs with controllable pores and functionalities. The implementation of reticular chemistry allows for the rational top-down design of stable porous MOFs with targeted topological networks and pore structures from the pre-selected building blocks. We highlight the reticular synthesis and applications of stable MOFs: (1) MOFs based on high valent metal ions (e.g., Al 3+ , Cr 3+ , Fe 3+ , Ti 4+ and Zr 4+ ) and carboxylate ligands; (2) MOFs based on low valent metal ions (e.g., Ni 2+ , Cu 2+ , and Zn 2+ ) and azolate linkers. We envision that the synthetic strategies, including modulated synthesis and post-synthetic modification, can potentially be extended to other more complex systems like metal-phosphonate framework materials.

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

EIC Hadron Beamline Vacuum Studies

Ninety percent of the EIC hadron ring vacuum chamber consists of cold-bore sections running through and interconnecting 4.55 K RHIC superconducting (SC) magnets. The EIC operating specification requires shorter bunches and 3x higher intensity beams which are not appropriate for the present RHIC stainless steel cold-bore beam tube. The intensity and emittance of the hadron beams will degrade due to interactions with residual gas or vacuum instabilities arising from the expected resistive-wall (RW) heating, electron clouds, and beam-induced desorption mechanisms. Without strategies to limit RW heating, major cryogenic system modifications are needed to prevent SC magnet quenches. The SC magnet cold-bore beam tubes will be equipped with a high RRR copper-clad stainless steel screen to significantly reduce RW heating and so the effect on the SC magnet cryogenic heat load and temperature. A thin amorphous carbon film applied to the beam-facing copper surface will suppress electron cloud formation. This paper discusses the vacuum requirements imposed by the EIC hadron beams and the plans to achieve the necessary vacuum and thermal stability that ensure acceptable beam quality and lifetime.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

Preserving Structurally Labile Peptide Nanosheets After Molecular Functionalization of the Self-Assembling Peptides

A significant challenge in creating supramolecular materials is that conjugating molecular functionalities to building blocks often results in dissociation or undesired morphological transformation of their assemblies. Here we present a facile strategy to preserve structurally labile peptide assemblies after molecular modification of the self-assembling peptides. Sheet-forming peptides are designed to afford a staggered alignment with the segments bearing chemical modification sites protruding from the sheet surfaces. The staggered assembly allows for simultaneous separation of attached molecules from each other and from the underlying assembly motifs. Strikingly, using PEGs as the external molecules, PEG 400 - and PEG 700 -peptide conjugates directly self-associate into nanosheets with the PEG chains localized on the sheet surfaces. In contrast, the sheet formation based on in-register lateral packing of peptides does not recur upon the peptide PEGylation. This strategy allows for fabrication of densely modified assemblies with a variety of molecules, as demonstrated using biotin (hydrophobic molecule), c(RGDfK) (cyclic pentapeptide), and nucleic acid aptamer (negatively charged ssDNA). The staggered co-assembly also enables extended tunability of the amount/density of surface molecules, as exemplified by screening ligand-appended assemblies for cell targeting. In conclusion, this study paves the way for functionalization of historically challenging fragile assemblies while maintaining their overall morphology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Outer membrane vesicles catabolize lignin-derived aromatic compounds in Pseudomonas putida KT2440

Lignin is an abundant and recalcitrant component of plant cell walls. While lignin degradation in nature is typically attributed to fungi, growing evidence suggests that bacteria also catabolize this complex biopolymer. However, the spatiotemporal mechanisms for lignin catabolism remain unclear. Improved understanding of this biological process would aid in our collective knowledge of both carbon cycling and microbial strategies to valorize lignin to value-added compounds. Here, we examine lignin modifications and the exoproteome of three aromatic–catabolic bacteria: Pseudomonas putida KT2440, Rhodoccocus jostii RHA1, and Amycolatopsis sp. ATCC 39116. P. putida cultivation in lignin-rich media is characterized by an abundant exoproteome that is dynamically and selectively packaged into outer membrane vesicles (OMVs). Interestingly, many enzymes known to exhibit activity toward lignin-derived aromatic compounds are enriched in OMVs from early to late stationary phase, corresponding to the shift from bioavailable carbon to oligomeric lignin as a carbon source. In vivo and in vitro experiments demonstrate that enzymes contained in the OMVs are active and catabolize aromatic compounds. Taken together, this work supports OMV-mediated catabolism of lignin-derived aromatic compounds as an extracellular strategy for nutrient acquisition by soil bacteria and suggests that OMVs could pote

biological funneling↗
DOE OSTI2022

The Impact of Cell Wall Feruloylation on Plant Growth, Responses to Environmental Stress, Plant Pathogens and Cell Wall Degradability

This article summarizes evolving concepts and scientific findings on cell wall feruloylation and ferulate oxidative coupling processes in grasses, and the effects these have on the wide range of cell wall properties and consequent plant responses to biotic and abiotic stress and tissue degradability. Updates of the different strategies that have been applied to genetically modifying cell wall feruloylation are presented. Special emphasis is given to the modification of cell wall feruloylation by heterologous expression of cell wall ferulic acid esterase, as this strategy has provided insights into the impact of feruloylation on the changes in the physicochemical properties of the cell wall with consequent effects on different plant processes. Emerging feruloyl transferase candidate genes codifying enzymes accounting for ferulate incorporation into grass arabinoxylans are also highlighted.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Engineering Active Sites of Metal/Metal Oxide Catalysts by Oxide Ligand Overlayers

Abstract Engineering sites of supported metal catalysts is essential to enhancing activity and selectivity. Such enhancement is typically achieved by particle size modification, surface alloying, or attaching molecular ligands. Yet, control strategies for complex, multifunctional molecules and catalysts, where selectivity is crucial, are lacking. Here, we demonstrate that submonolayer WO x with tunable coverage preferentially decorates well‐coordinated Pt terrace sites as a stable ligand. By combining experimental kinetics with probe molecules, in situ spectroscopies, and first‐principles modeling, we show that the WO x coverage on Pt modifies the metal‐to‐acid site balance while retaining the acid strength intact and results in optimal reactivity for metal‐acid catalyzed reactions at a specific metal, size, and support‐dependent WO x coverage. The oxide can also alter the reactant adsorption mode, reversing selectivity and pathways from terrace‐ to step‐dominated, as evidenced in furfural decarbonylation and hydrogenation. The insights open avenues for improving metal/metal oxide catalysts beyond the specific system.

Zhou, Jiahua↗
DOE OSTI2022

High-performance LiNi 0.8 Mn 0.1 Co 0.1 O 2 cathode by nanoscale lithium sulfide coating via atomic layer deposition

The commercialization of nickel-rich LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811) has been hindered by its continuous loss of practical capacity and reduction in average working voltage. To address these issues, surface modification has been well-recognized as an effective strategy. Different from the coatings reported in literature to date, in this work, we for the first time report a sulfide coating, amorphous Li 2 S via atomic layer deposition (ALD). Here, our study revealed that the conformal nano-Li 2 S coating shows exceptional protection over the NMC811 cathodes, accounting for the dramatically boosted capacity retention from ~11.6% to ~71% and the evidently mitigated voltage reduction from 0.39 to 0.18 V after 500 charge–discharge cycles. In addition, the Li 2 S coating remarkably improved the rate capability of the NMC811 cathode. Our investigation further revealed that all these beneficial effects of the ALD-deposited nano-Li 2 S coating lie in the following aspects: (i) maintain the mechanical integrity of the NMC811 electrode; (ii) stabilize the NMC electrode/electrolyte interface; and (iii) suppress the irreversible phase transition of NMC structure. Particularly, this study also has revealed that the nano-Li 2 S coating has played some unique role not associated with traditional non-sulfide coatings such as oxides. In this regard, we disclosed that the Li 2 S layer has reacted with the released O 2 from the NMC lattices, and thereby has dramatically mitigated electrolyte oxidation and electrode corrosion. Thus, this study is significant and has demonstrated that sulfides may be an important class of coating materials to tackle the issues of NMCs and other layered cathodes in lithium batteries.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Radiation Damage Mechanisms in Oxide-Based Solid Electrolytes

Ion implantation is a promising approach to mitigate dendrite formation in metal anode solid-state batteries by modifying the chemical and mechanical properties of oxide-based electrolyte surfaces such as Li 7 La 3 Zr 2 O 12 (LLZO). Yet, the detailed atomistic mechanisms and potentially adverse side effects of ion implantation remain poorly understood. In this study, we used molecular dynamics simulations to elucidate the evolution of radiation-induced damage in LLZO. The results reveal that radiation damage is primarily driven by recoils from heavy ions in the lattice, producing antisite defect clusters whose density decreases as recoil energy increases, a counterintuitive finding that highlights complex cascade fragmentation. Radiation-induced disruption to the crystal sublattice connectivity, especially in the La–O network critical for Li-ion transport, leads to degradation in ionic pathways at low energies, while higher energy cascades can form new conduction pathways via enhanced Zr–O network connectivity. These findings provide a mechanistic foundation for optimizing ion implantation strategies that balance disruption of the lattice for surface modification for dendrite resistance with preservation of essential ionic conductivity.

Defects↗
DOE OSTI2025

Structural Design and Modeling of MARVEL Primary Coolant System Using the ASME Section III, Division 5, Code

This paper presents the structural design and supporting analysis for the Microreactor Applications Research Validation and Evaluation (MARVEL) primary coolant system (PCS) using the American Society of Mechanical Engineers (ASME) Boiler and Pressure Vessel Code Section III, Division 5, rules. MARVEL is a liquid metal–cooled microreactor intended to provide experimental capabilities for the rapid testing and development of microreactor technologies. The PCS utilizes high-temperature sodium-potassium liquid metal as the primary coolant and operates at a design temperature of 570°C, necessitating the consideration of creep-related failure mechanisms. The base metal for the PCS is 316H stainless steel, and the weldments are made with a 16-8-2 filler. The design approach incorporates the current base code rules along with ASME code cases N-924, N-861, and N-862 to address primary load, ratcheting, and creep-fatigue evaluations, respectively. The reactor’s operation involves complex thermal and mechanical interactions due to natural convective flow and differential thermal expansion between components. In conclusion, this paper discusses the structural engineering challenges encountered, such as managing thermal stresses in the distribution plenum and guard vessel, and outlines the strategies implemented to meet the code requirements, including design modifications and operational constraints.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗
DOE OSTI2026

Probing and Tuning Spatiotemporal pH Evolution in Aqueous Zinc Ion Batteries

Aqueous zinc-ion batteries (AZIBs) offer a combination of safety and low cost, but they suffer from dynamic pH fluctuations that drive parasitic reactions and capacity fading. In this review, we report the current mechanistic understanding of the dynamic pH evolution across the electrolyte-electrode interface and its role in triggering interphase instability. We summarize advanced strategies to regulate pH, including electrolyte engineering, electrode surface modification, and interphase construction. We further discuss current methods for probing pH dynamics and outline potential future approaches for gaining deeper mechanistic and design insights.

Zheng, Xueli [SLAC]↗
DOE OSTI2023

Modeling the impact of the fuel injection strategy on the combustion and performance characteristics of a heavy-duty GCI engine

Gasoline compression ignition (GCI) is a promising strategy to achieve high thermal efficiency and low emissions with limited modifications to the conventional diesel engine hardware. It is a partially premixed concept, which derives its superiority from higher volatility and longer ignition delay of gasoline-like fuels combined with higher compression ratio typical of diesel engines. Here, the present study investigates the combustion process in a GCI engine operating with different injection strategies using computational fluid dynamics (CFD). Simulations are carried out on a single cylinder of a multi cylinder heavy-duty compression ignition engine, which operates at a compression ratio of 17:1 and an engine speed of 1038 rev/min. Two different injection strategies viz., late injection (LI), and early pilot injection (EP) are investigated to understand their impact on combustion and performance of the engine. Renormalized group (RNG) k-ε model is used to describe in-cylinder turbulence and KH RT model is used to simulate the fuel spray breakup. The developed CFD methodology is validated against relevant experimental data under a wide range of operating conditions for each injection strategy. The developed CFD methodology was found to capture the engine combustion behavior quite well. Based on the validated CFD model, the differences in the progress of combustion event for the two injection strategies is highlighted. It was found that a larger pilot fuel mass fraction results in a steeper rise in the initial heat release rate which in turn influences the transition to mixing controlled combustion. In line with the experimental data, the study showed that the late pilot injection strategy with three injection pulses, results in higher performance compared to the other conditions.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2021

Final Targeting Strategy for the SDSS-IV APOGEE-2S Survey

APOGEE is a high-resolution (R ~ 22,000), near-infrared, multi-epoch, spectroscopic survey of the Milky Way. The second generation of the APOGEE project, APOGEE-2, includes an expansion of the survey to the Southern Hemisphere called APOGEE-2S. This expansion enabled APOGEE to perform a fully panoramic mapping of all of the main regions of the Milky Way; in particular, by operating in the H band, APOGEE is uniquely able to probe the dust-hidden inner regions of the Milky Way that are best accessed from the Southern Hemisphere. In this paper we present the targeting strategy of APOGEE-2S, with special attention to documenting modifications to the original, previously published plan. The motivation for these changes is explained as well as an assessment of their effectiveness in achieving their intended scientific objective. In anticipation of this being the last paper detailing APOGEE targeting, we present an accounting of all such information complete through the end of the APOGEE-2S project; this includes several main survey programs dedicated to exploration of major stellar populations and regions of the Milky Way, as well as a full list of programs contributing to the APOGEE database through allocations of observing time by the Chilean National Time Allocation Committee and the Carnegie Institution for Science. This work was presented along with a companion article, Beaton et al. (2021), presenting the final target selection strategy adopted for APOGEE-2 in the Northern Hemisphere.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

A Framework for Error-Bounded Approximate Computing, with an Application to Dot Products

Approximate computing techniques, which trade off the computation accuracy of an algorithm for better performance and energy efficiency, have been successful in reducing computation and power costs in several domains. However, error sensitive applications in high-performance computing are unable to benefit from existing approximate computing strategies that are not developed with guaranteed error bounds. While approximate computing techniques can be developed for individual high-performance computing applications by domain specialists, this often requires additional theoretical analysis and potentially extensive software modification. Hence, the development of low-level error-bounded approximate computing strategies that can be introduced into any high-performance computing application without requiring additional analysis or significant software alterations is desirable. In this paper, we provide a contribution in this direction by proposing a general framework for designing error-bounded approximate computing strategies and apply it to the dot product kernel to develop \bf qdot---an error-bounded approximate dot product kernel. Following the introduction of qdot, here we perform a theoretical analysis that yields a deterministic bound on the relative approximation error introduced by qdot. Empirical tests are performed to illustrate the tightness of the derived error bound and to demonstrate the effectiveness of qdot on a synthetic dataset, as well as two scientific benchmarks---the conjugate gradient (CG) and power methods. In some instances, using qdot for the dot products in CG can result in many components being quantized to half precision without increasing the iteration count required for convergence to the same solution as CG using a double precision dot product.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

High performance polymerized small molecule acceptor by synergistic optimization on $\pi$-bridge linker and side chain

The polymerized small-molecule acceptors have attracted great attention for application as polymer acceptor in all-polymer solar cells recently. The modification of small molecule acceptor building block and the π-bridge linker is an effective strategy to improve the photovoltaic performance of the polymer acceptors. In this work, we synthesized a new polymer acceptor PG-IT2F which is a modification of the representative polymer acceptor PY-IT by replacing its upper linear alkyl side chains on the small molecule building block with branched alkyl chains and attaching difluorene substituents on its thiophene π-bridge linker. Through this synergistic optimization, PG-IT2F possesses more suitable phase separation, increased charge transportation, better exciton dissociation, lower bimolecular recombination, and longer charge transfer state lifetime than PY-IT in their polymer solar cells with PM6 as polymer donor. Therefore, the devices based on PM6:PG-IT2F demonstrated a high power conversion efficiency of 17.24%, which is one of the highest efficiency reported for the binary all polymer solar cells to date. This work indicates that the synergistic regulation of small molecule acceptor building block and π-bridge linker plays a key role in designing and developing highly efficient polymer acceptors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Synthesis of Pyrimidine Modified Seleno–DNA as a Novel Approach to Antisense Candidate

Chemically modified antisense oligonucleotides (ASO) currently in pre–clinical and clinical experiments mainly focus on the 2’–position derivatizations to enhance stability and targeting affinity. Considering the possible incompatibility of 2’–modifications with RNase H stimulation and activity, we have hypothesized that the atom specific modifications on nucleobases can retain the complex structure and RNase H activity, while enhancing ASO's binding affinity, specificity, and stability against nucleases. Herein we report a novel strategy to explore our hypothesis by synthesizing the deoxynucleoside phosphoramidite building block with the seleno–modification at 5–position of thymidine, as well as its Se–oligonucleotides. Via X–ray crystal structural study, we found that the Se–modification was located in the major groove of nucleic acid duplex and didn't cause the thermal and structural perturbations. Surprisingly, our nucleobase–modified Se–DNAs were exceptionally resistant to nuclease digestion, while compatible with RNase H activity. In conclusion, this affords a novel avenue for potential anti–sense modification in the form of Se–antisense oligonucleotides (Se–ASO).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Recent advancements of plant-based natural fiber–reinforced composites and their applications

Demands for reducing energy consumption and environmental impacts are the major driving factors for the development of natural fiber–reinforced composites (NFRCs) in many sectors. Compared with synthesized fiber, natural fiber provides several advantages in terms of biodegradability, light weight, low price, life-cycle superiority, and satisfactory mechanical properties. However, the inherent features of plant-based natural fibers have presented challenges to the development and application of NFRCs, such as variable fiber quality, limited mechanical properties, water absorption, low thermal stability, incompatibility with hydrophobic matrices, and propensity to agglomeration. Substantial research has recently been conducted to address these challenges for improved performance of NFRCs and their applications. This article reviews the recent advancements of plant-based NFRCs, focusing on strategies and breakthroughs in enhancing the NFRCs’ performance, including fiber modification, fiber hybridization, lignocellulosic fillers incorporation, conventional processing techniques, additive manufacturing (3D printing), and new fiber source exploration. In conclusion, the sustainability of plant-based NFRCs using life-cycle assessment and the burgeoning applications of NFRCs with emphasis on the automotive industry are also discussed.

3D reinforcement↗
DOE OSTI2024

Asymptotic-preserving gyrokinetic implicit particle-orbit integrator for arbitrary electromagnetic fields

We extend the asymptotic preserving and energy conserving time integrator for charged-particle motion developed in Ricketson and Chacón (2020) to include finite Larmor-radius (FLR) effects in the presence of electric-field length-scales comparable to the particle gyro-radius (the gyro-kinetic limit). We introduce two modifications to the earlier scheme. The first is the explicit gyro-averaging of the electric field at the half time-step, along with an analogous modification to the current deposition, which we show preserves total energy conservation in implicit PIC schemes. The number of gyrophase samples is chosen adaptively, ensuring proper averaging for large timesteps and the recovery of full-orbit dynamics in the small time-step limit. The second modification is an alternating large and small time-step strategy that ensures the particle trajectory samples gyrophases evenly. We show that this strategy relaxes the time-step restrictions on the scheme, allowing even larger speed-ups than previously achievable. We demonstrate the new method with several single-particle motion tests in a variety of electromagnetic field configurations featuring gyro-scale variation in the electric field. Finally, the results demonstrate the advertised ability to capture FLR effects accurately even when significantly stepping over the gyration time-scale.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗