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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 37 records · Page 2

Supramolecular Motion Enables Chondrogenic Bioactivity of a Cyclic Peptide Mimetic of Transforming Growth Factor-β1

Transforming growth factor (TGF)-β1 is a multifunctional protein that is essential in many cellular processes that include fibrosis, inflammation, chondrogenesis, and cartilage repair. In particular, cartilage repair is important to avoid physical disability since this tissue does not have the inherent capacity to regenerate beyond full development. We report here on supramolecular coassemblies of two peptide amphiphile molecules, one containing a TGF-β1 mimetic peptide, and another which is one of two constitutional isomers lacking bioactivity. Using human articular chondrocytes, we investigated the bioactivity of the supramolecular copolymers of each isomer displaying either the previously reported linear form of the mimetic peptide or a novel cyclic analogue. Based on fluorescence depolarization and 1 H NMR spin–lattice relaxation times, we found that coassemblies containing the cyclic compound and the most dynamic isomer exhibited the highest intracellular TGF-β1 signaling and gene expression of cartilage extracellular matrix components. Here, we conclude that control of supramolecular motion is emerging as an important factor in the binding of synthetic molecules to receptors that can be tuned through chemical structure.

Antigens↗

Systematic discovery of pseudomonad genetic factors involved in sensitivity to tailocins

Tailocins are bactericidal protein complexes produced by a wide variety of bacteria that kill closely related strains and may play a role in microbial community structure. Thanks to their high specificity, tailocins have been proposed as precision antibacterial agents for therapeutic applications. Compared to tailed phages, with whom they share an evolutionary and morphological relationship, bacterially produced tailocins kill their host upon production but producing strains display resistance to self-intoxication. Though lipopolysaccharide (LPS) has been shown to act as a receptor for tailocins, the breadth of factors involved in tailocin sensitivity, and the mechanisms behind resistance to self-intoxication, remain unclear. Here, we employed genome-wide screens in four non-model pseudomonads to identify mutants with altered fitness in the presence of tailocins produced by closely related pseudomonads. Our mutant screens identified O-antigen composition and display as most important in defining sensitivity to our tailocins. In addition, the screens suggest LPS thinning as a mechanism by which resistant strains can become more sensitive to tailocins. Furthermore, we validate many of these novel findings, and extend these observations of tailocin sensitivity to 130 genome-sequenced pseudomonads. This work offers insights into tailocin–bacteria interactions, informing the potential use of tailocins in microbiome manipulation and antibacterial therapy.

59 BASIC BIOLOGICAL SCIENCES↗

Important Factors for the Reliable and Reproducible Preparation of Non-aqueous Electrolyte Solutions for Lithium Batteries

Electrolyte solutions play a crucial role in rechargeable lithium batteries. Driven by an ever-increasing demand for better batteries, more and more stringent performance requirements are being asked of electrolytes. This demand to achieve electrolytes beyond the state-of-the-art has driven an increasing number of publications over the past decade. Nevertheless, a detailed description of electrolyte preparation is frequently missing when reporting new electrolytes for batteries, creating a barrier for others to reproduce important findings. In addition, false or misleading information in a paper may result from unintentional inaccuracies during the electrolyte preparation process. This article highlights important factors for the reliable and reproducible preparation of non-aqueous electrolyte solutions for lithium batteries, with the aim of encouraging researchers to follow more rigorous reporting standards.

Cao, Xia↗

Default Radioactive and Hazardous Waste Management (RHWM) Dose Conversion Factors (DCFs) and Weighting Factors and plutonium-239 equivalent Curie (PE-Ci) methodology for acceptance into the Waste Storage Facilities

DOE-STD-5506-2007 (Ref. 1) is the standard that provides the methodology for preparing hazard analysis and accident analysis for transuranic (TRU) waste facilities. The Waste Storage Facilities hazard and accident analysis for the DSA is developed in accordance with DOE-STD- 5506-2007. Two related issues need to be addressed when implementing DOE-STD-5506-2007 regarding the calculation of consequences from TRU waste releases in accident analysis: Consequences determined in accident analysis must be modeled using inhalation Dose Conversion Factors (DCFs) that are consistent with those from the International Commission on Radiological Protection Publication 72 (ICRP-72, Ref. 2).; The use of a statistical Material at Risk (MAR) representing the distribution of radiological loading of TRU waste containers based on the use of a plutonium-239 equivalent Curie (PE-Ci) methodology. The PE-Ci methodology simplifies accident analysis by allowing one to model releases based on the Curie value of one standard nuclide (e.g., Pu-239) instead of needing to model releases for every potential nuclide of interest. This is accomplished by normalizing the Curie value of all nuclides to a single Curie value of a standard nuclide by using a Weighting Factor that is a ratio of the DCFs associated with the nuclides and that of the standard nuclide. By using the ICRP-72 DCFs to calculate PE-Ci values used in the statistical MAR, the accident analysis that uses that statistical MAR will be consistent with the consequence methodology identified in DOE-STD- 5506-2007.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Existing Hydropower Assets (EHA) Capacity Factor Plant Database, 2005-2024

Existing Hydropower Asset (EHA) Annual Capacity Factor is a geospatial point-level dataset containing annual capacity factors over the years (2005-2024) and key characteristics of operational U.S. hydropower plants with 1 megawatt or greater of nameplate capacity. EIA form 860 and EHA are the primary sources of the derived data. Pumped storage and hybrid plants are excluded.

Johnson, Megan [ORNL] (ORCID:0000000290141741)↗

EVALUATION OF HOT CHANNEL FACTOR FOR SODIUM-COOLED FAST REACTORS WITH MULTI-PHYSICS TOOLKIT

The evaluation of hot channel factor (HCF) is of great significance to the quantification of safety margins for reactor designs. In this paper, HCFs for a sodium-cooled fast reactor (SFR) are evaluated with the Simulation-based High-efficiency Advanced Reactor Prototyping (SHARP) toolkit, which is developed under the Nuclear Energy Advanced Modeling and Simulation (NEAMS) Campaign of DOE for multi-physics reactor performance and safety simulations. The high-fidelity neutronics and thermal hydraulics solvers PROTEUS and Nek5000 in the SHARP toolkit are coupled to perform the multi-physics simulations for HCF evaluation. The HCFs induced by cladding manufacturing tolerance, fissile content mal-distribution, wire orientation and uncertainties on the cladding, coolant, and fuel properties are evaluated for a reference core SFR design (AFR-100). The HCFs calculated with the SHARP toolkit are compared to legacy HCFs for similar reactor types. The comparison demonstrates the reduction or elimination of modeling uncertainties in the calculation of HCFs using high fidelity advanced modeling and simulation tools without the need of expensive experiments. Moreover, the reduction of the uncertainties on HCFs evaluation allows an increase in nominal parameters and safety margin, which in turn improves the economic competitiveness of the SFR.

Hot channel factor (HCF)↗

Neutron Spin–Echo Studies of the Structural Relaxation of Network Liquid ZnCl 2 at the Structure Factor Primary Peak and Prepeak

Using neutron spin-echo spectroscopy, we studied the microscopic structural relaxation of a prototypical network ionic liquid ZnCl 2 at the structure factor primary peak and pre-peak. The results show that the relaxation at the primary peak is faster than the pre-peak and the activation energy is ≈33% higher. Stretched exponential relaxation is observed even at temperatures well above the melting point T m . Surprisingly, the stretching exponent shows a rapid increase upon cooling, especially at the primary peak, where it changes from stretched exponential to simple exponential on approaching T m . Furthermore, these results suggest that the appearance of glassy dynamics typical of the supercooled state even in the equilibrium liquid state of ZnCl 2 as well as the difference of activation energy at the two investigated length scales are related to the formation of network structure on cooling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Exact-Factorization-Based Surface Hopping for Multistate Dynamics

A surface-hopping algorithm recently derived from the exact factorization approach, SHXF, introduces an additional term in the electronic equation of surface hopping that couples electronic states through the quantum momentum. Furthermore, this term not only provides a first-principles description of decoherence, but here we show it is crucial to accurately capture nonadiabatic dynamics when more than two states are occupied at any given time. Using a vibronic coupling model of the uracil cation, we show that the lack of this term in traditional surface-hopping methods, including those with decoherence corrections, leads to failure to predict the dynamics through a three-state intersection, while SHXF performs similarly to the multiconfiguration time-dependent Hartree quantum dynamics benchmark.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Exact-Factorization-Based Surface Hopping without Velocity Adjustment

While surface hopping has emerged as a powerful method for simulating non-adiabatic dynamics in large molecules, the ad hoc nature of the necessary velocity adjustments and decoherence corrections in the algorithm somewhat reduces its reliability. Here we propose a new scheme that eliminates these aspects by combining the nuclear equation from the quantum-trajectory surface-hopping approach with the electronic equation derived from the exact-factorization approach. Furthermore, the resulting method, denoted QTSH-XF, yields a surface-hopping method on firmer ground than previous and is shown to successfully capture dynamics in Tully models and in a linear vibronic coupling model of the photoexcited uracil cation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Two human antibodies to a meningococcal serogroup B vaccine antigen enhance binding of complement Factor H by stabilizing the Factor H binding site

Microbial pathogens bind host complement regulatory proteins to evade the immune system. The bacterial pathogen Neisseria meningitidis, or meningococcus, binds several complement regulators, including human Factor H (FH). FH binding protein (FHbp) is a component of two licensed meningococcal vaccines and in mice FHbp elicits antibodies that inhibit binding of FH to FHbp, which defeat the bacterial evasion mechanism. However, humans vaccinated with FHbp develop antibodies that enhance binding of FH to the bacteria, which could limit the effectiveness of the vaccines. In the present study, we show that two vaccine-elicited antibody fragments (Fabs) isolated from different human subjects increase binding of complement FH to meningococcal FHbp by ELISA. The two Fabs have different effects on the kinetics of FH binding to immobilized FHbp as measured by surface plasmon resonance. The 1.7- and 2.0-Å resolution X-ray crystal structures of the Fabs in complexes with FHbp illustrate that the two Fabs bind to similar epitopes on the amino-terminal domain of FHbp, adjacent to the FH binding site. Superposition models of ternary complexes of each Fab with FHbp and FH show that there is likely minimal contact between the Fabs and FH. Collectively, the structures reveal that the Fabs enhance binding of FH to FHbp by altering the conformations and mobilities of two loops adjacent to the FH binding site of FHbp. In addition, the 1.5 Å-resolution structure of one of the isolated Fabs defines the structural rearrangements associated with binding to FHbp. The FH-enhancing human Fabs, which are mirrored in the human polyclonal antibody responses, have important implications for tuning the effectiveness of FHbp-based vaccines.

59 BASIC BIOLOGICAL SCIENCES↗