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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

A historical perspective on porphyrin-based metal–organic frameworks and their applications

Porphyrins are important molecules widely found in nature in the form of enzyme active sites and visible light absorption units. Recent interest in using these functional molecules as building blocks for the construction of metal–organic frameworks (MOFs) have rapidly increased due to the ease in which the locations of, and the distances between, the porphyrin units can be controlled in these porous crystalline materials. Porphyrin-based MOFs with atomically precise structures provide an ideal platform for the investigation of their structure–function relationships in the solid state without compromising accessibility to the inherent properties of the porphyrin building blocks. Here, this review will provide a historical overview of the development and applications of porphyrin-based MOFs from early studies focused on design and structures, to recent efforts on their utilization in biomimetic catalysis, photocatalysis, electrocatalysis, sensing, and biomedical applications.

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

Geometric Optimization of an Electrochemical Purification Cell to Prevent Corrosion in CSP Plants During Operation

When exposed to moisture or oxygen, molten chloride salts produce corrosive impurities which degrade containment alloys. As a result, this can significantly decrease the lifetime and increase costs of molten-salt-based systems. To overcome this barrier, we designed and modeled an electrochemical purification cell to remove the corrosive impurity MgOH+. Various reactor architectures, including constant stirred tank reactors (CSTRs) and plug flow reactors (PFRs) were investigated. Steady-state thermoelectric properties were evaluated, allowing assessment of the effects of structure and design parameters such as flow rate, cell length, and cross-sectional area of molten salt. The results suggest that our design could most effectively increase reliability and decrease costs of molten-chloride-salt-based systems by protecting them during continuous operation using an annular plug flow reactor.

chloride salts↗
DOE OSTI2022

Sensitivity analysis of small modular reactor mPower with ATHLET

Small modular reactor (SMR) possesses the characteristics of less radioactive source term, simpler structure, modular design and features like passive safety as well as low risk of proliferation. Developed and designed by Babcock and Wilcox, the mPower reactor is one of pronouncing small modular reactors that adopts the integrated design of the pressurized water reactor, steam generator and a built-in internal control rod drive mechanism. In this paper, the code ATHLET (Analysis of fossil-hydraulics of Leaks and Transients) is used to model the mPower reactor. At the same time, the sensitivity analysis of the core structure and geometric parameters of the pipeline loop, as well as the steady-state simulation and post-exothermic simulation are carried out depending on the given scenarios. In addition, the sensitivity analysis of pressure, temperature and mass flow in the secondary loop is performed. The results of this study will mitigate some of the frequent misunderstanding in the field and will help to better understand the design of SMR and provide basic research data for further research. However, there are limitations in the current research. Considering that the mPower is still in the conceptual design, the established model is only based on the limited public data while detailed parameters are still in myth, which leads to certain level of uncertainties in the calculation. Besides, the research is mainly on the influence of sensitivity analysis under steady state conditions. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

Catalytic DNA Polymerization Can Be Expedited by Active Product Release**

Abstract The sequence‐specific hybridization of DNA facilitates its use as a building block for designer nanoscale structures and reaction networks that perform computations. However, the strong binding energy of Watson–Crick base pairing that underlies this specificity also causes the DNA dehybridization rate to depend sensitively on sequence length and temperature. This strong dependency imposes stringent constraints on the design of multi‐step DNA reactions. Here we show how an ATP‐dependent helicase, Rep‐X, can drive specific dehybridization reactions at rates independent of sequence length, removing the constraints of equilibrium on DNA hybridization and dehybridization. To illustrate how this new capacity can speed up designed DNA reaction networks, we show that Rep‐X extends the range of conditions where the primer exchange reaction, which catalytically adds a domain provided by a hairpin template to a DNA substrate, proceeds rapidly.

Moerman, Pepijn G.↗
DOE OSTI2022

Catalytic DNA Polymerization Can Be Expedited by Active Product Release**

Abstract The sequence‐specific hybridization of DNA facilitates its use as a building block for designer nanoscale structures and reaction networks that perform computations. However, the strong binding energy of Watson–Crick base pairing that underlies this specificity also causes the DNA dehybridization rate to depend sensitively on sequence length and temperature. This strong dependency imposes stringent constraints on the design of multi‐step DNA reactions. Here we show how an ATP‐dependent helicase, Rep‐X, can drive specific dehybridization reactions at rates independent of sequence length, removing the constraints of equilibrium on DNA hybridization and dehybridization. To illustrate how this new capacity can speed up designed DNA reaction networks, we show that Rep‐X extends the range of conditions where the primer exchange reaction, which catalytically adds a domain provided by a hairpin template to a DNA substrate, proceeds rapidly.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

The carbon challenge: Design, synthesis, and chemisorption behavior of solid sorbents in direct air capture of carbon dioxide

Direct air capture (DAC) of CO 2 is a promising solution for reducing the carbon footprint through "negative emission" technology. However, the low CO 2 concentration (~400 ppm) and the dynamic nature of DAC processes present challenges in designing effective sorbent systems. Recent advancements in material design and structural engineering have led to the development of high-performance solid sorbents, offering a more stable, safe, and energy-efficient alternative to traditional liquid CO 2 capture methods. This review highlights progress in solid sorbent-based DAC, focusing on amine-modified materials, hydrogen-bonded frameworks, and ionic liquid-engineered scaffolds. The discussion covers design principles, synthesis methodologies, and their impact on CO 2 chemisorption, comparing the advantages and limitations of each approach. Characterization techniques, especially operando methods and computational tools, are reviewed to understand sorbent behavior during CO 2 integration and release. The reaction pathways and interaction mechanisms of these sorbents with CO 2 are analyzed to guide future design. Additionally, the CO 2 chemisorption behaviors, including capacity, sorption kinetics, recyclability, and durability in the presence of gaseous impurities and under humid conditions will be evaluated and compared. Further, the review offers unique insights into the physical properties, chemical structures, and surface engineering effects of these sorbents, based on comprehensive characterization and evaluation techniques.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Mechanical Characterization of Stacked Single-Crystal of Polyethylene and Monolayer MoSe 2

Polymer single crystal (SC) is a key building block of semicrystalline polymers. However, direct experimental measurement of freestanding mono-lamella polymer SC has not been demonstrated. This is, in large part, due to the difficulties associated with manipulating freestanding individual mono-lamella SC because of its extremely low rigidity and low robustness. Here, we demonstrate a new strategy to successfully suspend and test a polymer SC by using a 2D material as backing. In particular, mono-lamella polyethylene (PE) SC is stacked on monolayer MoSe 2 , and the hybrid stacks can be suspended over microholes. Nanoindentation is used to probe the suspended PE-SC/MoSe2 stacks and MoSe 2 monolayers. The results suggest the first experimentally-measured in-plane moduli of PE-SC and 2D MoSe 2 as 32 ± 3 and 237 ± 15 GPa, respectively. Such a stacked unit represents an ultrathin structure of polymer-ceramic laminate and the idea can be applied to other laminated composite systems. Therefore, this research will pave the way to accurately measure the mechanical properties of polymer SCs and their composites, as well as provide a key insight on designing composite structures.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Fine Gradient Electrode and Micro Porous Layer Structures for Improved Heavy Duty Fuel Cells (Final Report)

The commercial deployment of Heavy Duty Fuel Cells(HDFC) for applications such as large trucks (for example, Class 8 capable of carrying 50,000 lb. loads) depends vitally on achieving high efficiency and durability at reasonable costs. Furthermore, the HDFC must operate under practical conditions such as with fuel and air impurities, multiple stop-start cycles, and under the extremes of climate our planet offers – from hot and cold to dry and wet. These conditions place a premium on the stability and utilization of the materials comprising the membrane electrode assemblies (MEAs) powering the fuel cell. and the current catalysts, MicroPorous Layers, and Electrode structures and additives are insufficient for these needs. In Phase I Pajarito and Advent will develop durable electrocatalysts, MicroPorous Layer and electrode additives, and electrode structures for heavy duty fuel cells designed for zero-emission long-haul trucking. The electrocatalyst products are designed to solve the challenging durability and performance needs of fuel cells designed for long life and high efficiency through a combination of uniquely structured designed catalysts as well as new MicroPorous Layers (MPLs) and electrode structure additives. These improved materials will provide Pajarito both an expanded commercial opportunity in electrocatalysts, as well as new markets for MPL and electrode additives. The resulting public benefits include improved economics of fuel cells, a leading zero-emission technology for mobility, as well as reduced reliance on the critical minerals and metals used in the heavy-duty trucks industry. Possible follow-up Phase II and III projects would add full MEA products based on the Phase I efforts catalysts and additives, with full system validation by leading Fuel Cell Truck developers.

08 HYDROGEN↗
DOE OSTI2022

De novo designed protein inhibitors of amyloid aggregation and seeding

Neurodegenerative diseases are characterized by the pathologic accumulation of aggregated proteins. Known as amyloid, these fibrillar aggregates include proteins such as tau and amyloid-β (Aβ) in Alzheimer’s disease (AD) and alpha-synuclein (αSyn) in Parkinson’s disease (PD). The development and spread of amyloid fibrils within the brain correlates with disease onset and progression, and inhibiting amyloid formation is a possible route toward therapeutic development. Recent advances have enabled the determination of amyloid fibril structures to atomic-level resolution, improving the possibility of structure-based inhibitor design. In this work, we use these amyloid structures to design inhibitors that bind to the ends of fibrils, “capping” them so as to prevent further growth. Using de novo protein design, we develop a library of miniprotein inhibitors of 35 to 48 residues that target the amyloid structures of tau, Aβ, and αSyn. Biophysical characterization of top in silico designed inhibitors shows they form stable folds, have no sequence similarity to naturally occurring proteins, and specifically prevent the aggregation of their targeted amyloid-prone proteins in vitro. The inhibitors also prevent the seeded aggregation and toxicity of fibrils in cells. In vivo evaluation reveals their ability to reduce aggregation and rescue motor deficits in Caenorhabditis elegans models of PD and AD.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Renewable energy integration and system operation challenge: control and optimization of millions of devices

The electric power infrastructure, originally designed and built on large-scale power plants, is evolving into a more resilient power generation and delivery system in which millions of smaller units of distributed energy generation resources units will be installed in sub-transmission and distribution networks. In order to control, manage and optimize the future grid, a hierarchical design is presented in this chapter which enables the distributed control on grid edge while inheriting the existing centralized control structure. This layered design of large-scale power system operation and control uses the following principle: reactive power control is treated as a primary control for voltage stability, and the real power control is primarily a grid-level control but can also be a supplementary control for voltage support in the case of insufficient reactive power control capacity. For the purpose of active control and operation at the distribution level, a recursive power network model is derived from nodal injection and branch power flow models. Based on the model, the proposed algorithms of hierarchical control, grid-edge inference and dynamic hosting allowance are developed and presented for multi-level controlled operation. And, a co-simulation architecture of integrated T&D system is presented to validate and demonstrate the feasibility and scalability of proposed algorithms.

Xu, Ying↗
DOE OSTI2021

Structural Characterization of the Human Cytosolic Malate Dehydrogenase I

The first crystal structure of the human cytosolic malate dehydrogenase I (MDH1) is described. Structure determination at a high resolution (1.65 Å) followed production, isolation, and purification of human MDH1 using a bacterial expression system. The structure is a binary complex of MDH1 with only a bound malonate molecule in the substrate binding site. Comparisons of this structure with malate dehydrogenase enzymes from other species confirm that the human enzyme adopts similar secondary, tertiary, and quaternary structures and that the enzyme retains a similar conformation even when nicotinamide adenine dinucleotide (NAD + ) is not bound. A comparison to the highly homologous porcine (sus scrofa) MDH1 ternary structures leads to the conclusion that only small conformational differences are needed to accommodate binding by NAD + or other NAD + mimetics. Conformational differences observed in the second subunit show that the NAD + binding elements are nevertheless quite flexible. Comparison of hMDH1 to the human mitochondrial malate dehydrogenase (hMDH2) reveals some key differences in the α7–α8 loop, which lies directly beneath the substrate binding pocket. These differences might be exploited in the structure-assisted design of selective small molecule inhibitors of hMDH1, an emerging target for the development of anticancer therapeutics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Chemical Long-Range Disorder in Prussian Blue Analogues for Potassium Storage

Ordered Prussian blue analogues (PBAs) are vital cathode materials for ion storage, but strong interactions between the framework and host ions, especially large ions like K + , hinder ion migration, leading to poor diffusion kinetics and reduced reaction activity. Here, in this study, we present an approach to overcome this challenge by constructing chemical long-range disorder (LRD) in PBAs, involving maintaining inherent local coordination while introducing disorder over long-range spatial dimensions. Order control is achieved by introducing a large-sized lattice to disrupt the original lattice growth during synthesis. Unlike traditional monocrystalline particles, the abundant grain boundaries in the obtained LRD structure create significant potential fluctuations, generating additional electric fields that enhance ion transport. Furthermore, the short lattice coherence length reduces interaction between the framework and K + . These factors collectively contribute to the improved electrochemical activity of LRD PBAs during K + storage. This finding opens new avenues for designing PBA structures and offers insights into their structure-electrochemical performance relationship.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Explicit Dynamic Impact Analysis of the Building 3525 Packages

The safe transport and handling of radioactive material containers is critical to ensure the protection of personnel, facilities, and the environment. Accidental drops during handling pose a significant hazard, necessitating robust design and analysis to mitigate potential consequences. This study presents an explicit dynamic impact analysis of two container designs, the Baby Sugarman and the Core Conduction Cooldown Test Facility (CCCTF) Tall Boy, used in Building 3525 at Oak Ridge National Laboratory. The analysis employed nonlinear finite element modeling in LS-DYNA to simulate free-fall impacts from a height of 16.5 ft across eight critical orientations. The study evaluated deformation, strain failure, and shielding integrity under these extreme conditions. Results demonstrated that both designs maintain structural integrity, with no breaches or loss of shielding under specified administrative controls. Notably, a maximum shielding loss of 10 lbs was observed during a top-corner drop, highlighting the need to limit drop heights to less than 1 ft for certain orientations. These findings underscore the effectiveness of engineering controls and design measures in preventing containment breaches and ensuring compliance with safety requirements. This work provides a comprehensive methodology for impact analysis, contributing valuable insights to the field of radioactive materials packaging and transportation safety.

Martinez, Oscar [ORNL] (ORCID:0000000181814046)↗
DOE OSTI2023

A structural blueprint for interleukin-21 signal modulation

Interleukin-21 (IL-21) plays a critical role in generating immunological memory by promoting the germinal center reaction, yet clinical use of IL-21 remains challenging because of its pleiotropy and association with autoimmune disease. To better understand the structural basis of IL-21 signaling, we determine the structure of the IL-21-IL-21R-γc ternary signaling complex by X-ray crystallography and a structure of a dimer of trimeric complexes using cryo-electron microscopy. Guided by the structure, we design analogs of IL-21 by introducing substitutions to the IL-21-γc interface. These IL-21 analogs act as partial agonists that modulate downstream activation of pS6, pSTAT3, and pSTAT1. These analogs exhibit differential activity on T and B cell subsets and modulate antibody production in human tonsil organoids. These results clarify the structural basis of IL-21 signaling and offer a potential strategy for tunable manipulation of humoral immunity.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Graph Neural Networks for Surrogate Modeling of Offshore Floating Platforms

Floating offshore wind turbines (FOWTs) present an significant opportunity to increase renewable energy generation. However, significant challenges remain before FOWTs can be widely commercialized and deployed. In particular, hydrodynamic loading on the platforms can stress the overall structure, damage the mooring systems, and impact power generation. Studying these loads is difficult and often relies on computationally expensive models or experiments. In this work, we explore the use of graph neural networks (GNNs) to construct flexible, data-driven surrogates for hydrodynamic loads on platforms. We leverage the natural graph-like structure of offshore wind platform designs to enable the GNN model to learn to approximate the loads for different wave conditions and structural designs. We demonstrate potential uses for the surrogate by performing parameter sweeps and ridge analysis on the trained model to identify the impacts of different wave and structural features on the loads.

floating offshore wind turbines↗
DOE OSTI2024

Structural basis for intermodular communication in assembly-line polyketide biosynthesis

Assembly-line polyketide synthases (PKSs) are modular multi-enzyme systems with considerable potential for genetic reprogramming. Understanding how they selectively transport biosynthetic intermediates along a defined sequence of active sites could be harnessed to rationally alter PKS product structures. Here, to investigate functional interactions between PKS catalytic and substrate acyl carrier protein (ACP) domains, we employed a bifunctional reagent to crosslink transient domain–domain interfaces of a prototypical assembly line, the 6-deoxyerythronolide B synthase, and resolved their structures by single-particle cryogenic electron microscopy (cryo-EM). Together with statistical per-particle image analysis of cryo-EM data, we uncovered interactions between ketosynthase (KS) and ACP domains that discriminate between intra-modular and inter-modular communication while reinforcing the relevance of conformational asymmetry during the catalytic cycle. Our findings provide a foundation for the structure-based design of hybrid PKSs comprising biosynthetic modules from different naturally occurring assembly lines.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Simulation of enhanced light extraction from periodic, disordered, and quasi-periodic OLED structures

Here we have developed a rigorous scattering matrix theory of light emission from periodically structured media using a Green’s function approach. We computationally simulate the spectral power inside the structure, incorporating Purcell factor enhancements, and find internal waveguiding modes and plasmonic losses. We simulate the light-outcoupling factor η out and describe how corrugations and structured media can enhance η out . We have extended our framework to describe non-periodic disordered arrays as well as aperiodic quasi-crystalline arrays. Flat organic light-emitting diodes (OLEDs) have low outcoupling with η out ~20% since most of the light is trapped in waveguided modes in higher index layers or lost to plasmonic excitations at the metal cathode. Periodically corrugated OLEDs can achieve highly enhanced η out ~65%-70% for pitch values between 1000 and 2000 nm, representing an enhancement factor >3 over planar structures. Periodic corrugations strongly diffract trapped waveguided and plasmonic modes to the emissive air cone. Disordered templates also can cause significant enhanced outcoupling with η out ~50%-55% for smaller nearest-neighbor separations of 300–400 nm. Quasi-crystalline tilings can also lead to enhancements of η out ~50%-55%. This framework can be utilized to design novel structured media that can generate high light extraction.

42 ENGINEERING↗