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DOE OSTI2024

Biosynthesis of Strained Amino Acids by a PLP‐Dependent Enzyme through Cryptic Halogenation

Abstract Amino acids (AAs) are modular building blocks which nature uses to synthesize both macromolecules, such as proteins, and small molecule natural products, such as alkaloids and non‐ribosomal peptides. While the 20 main proteinogenic AAs display relatively limited side chain diversity, a wide range of non‐canonical amino acids (ncAAs) exist that are not used by the ribosome for protein synthesis, but contain a broad array of structural features and functional groups. In this communication, we report the discovery of the biosynthetic pathway for a new ncAA, pazamine, which contains a cyclopropane ring formed in two steps. In the first step, a chlorine is added onto the C 4 position of lysine by a radical halogenase, PazA. The cyclopropane ring is then formed in the next step by a pyridoxal‐5′‐phosphate‐dependent enzyme, PazB, via an S N 2‐like attack at C 4 to eliminate chloride. Genetic studies of this pathway in the native host, Pseudomonas azotoformans , show that pazamine potentially inhibits ethylene biosynthesis in growing plants based on alterations in the root phenotype of Arabidopsis thaliana seedlings. We further show that PazB can be utilized to make an alternative cyclobutane‐containing AA. These discoveries may lead to advances in biocatalytic production of specialty chemicals and agricultural biotechnology.

Sosa, Max B.↗

DOE OSTI2025

Ultrasonic characterization of material heterogeneities in stainless steel components produced by laser powder bed fusion

We introduce pulse-echo ultrasound as a method for characterizing the impact of powder bed fusion parameters on the properties of additively manufactured stainless-steel components, their material anisotropy, and location-dependent heterogeneity. Our results indicate that accurate characterization requires careful selection of ultrasonic propagation paths, which must consider the direction of additive layering, variations in processing parameters, and the component's geometry. We employed two distinct methods to estimate material properties from ultrasonic data: One assumes isotropy, while the other accounts for anisotropic interactions during the propagation of elastic waves. When applied to samples fabricated with laser energy densities ranging from 24 to 42 J/mm³ , these methods revealed transverse isotropy and weak anisotropy (quantified by small Thomsen parameters, ε = 0.0651 and γ = 0.0092) and less than a ∼6 % change in acoustic impedance. The assumption of isotropy, in this case, leads to small errors (less than 4 % or 1 % for Young's modulus in the build or transverse directions) when estimating orthotropic material properties using ultrasonic data measured along just two orthogonal directions, one of which must align with the build direction. By comparing ultrasonic measurements — which aggregate the spatial variability in material properties along the length of elastic wave propagation into a single value — with localized measurements obtained from surface nanoindentation, we uncovered and spatially profiled significant differences between the surface and interior properties. Specifically, the surface Young's modulus decreased from approximately 210 GPa to 180 GPa within a depth of about 3 mm. We attribute this surface-localized heterogeneity in PBF-fabricated components to distinct thermal histories experienced by the surface and interior regions. Collectively, the results of this study establish a framework for the ultrasonic characterization of material heterogeneity and anisotropy in material properties and demonstrate its application in additively manufactured metal components.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Local rules for fabricating allosteric networks

Mechanical properties of disordered networks can be significantly tailored by modifying a small fraction of their bonds. This procedure has been used to design and build mechanical metamaterials with a variety of responses. A long-range “allosteric” response, where a localized input strain at one site gives rise to a localized output strain at a distant site, has been of particular interest. This work presents an approach to incorporating allosteric responses in experimental systems by pruning disordered networks in situ. Previous work has relied on computer simulations to design and predict the response of such systems using a cost function where the response of the entire network to each bond removal is used at each step to determine which bond to prune. It is not feasible to follow such a design protocol in experiments where one has access only to local response at each site. This paper presents design algorithms that allow determination of what bonds to prune based purely on the local forces in the network without employing a cost function; using only local information, allosteric networks are designed in simulations and then built out of real materials. The results show that some pruning strategies work better than others when translated into an experimental system. A method is presented to measure local stresses experimentally in disordered networks. This approach is then used to implement pruning methods to design desired responses in situ. Results from these experiments confirm that the pruning methods are robust and work in a real laboratory material.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Preliminary Results from ADRIANO2 Test Beams

A novel high-granularity, dual-readout calorimetric technique (ADRIANO2) is under development as part of the research program of T1604 Collaboration. (Talk Presented at the 19th International Conference on Calorimetry in Particle Physics (CALOR 2022), University of Sussex, Sussex, UK, 16–20 May 2022). The building block of such a calorimeter consists of a pair of optically isolated, small size tiles made of scintillating plastic and lead glass. The prompt Čerenkov light from the glass can be exploited to perform high resolution timing measurements, while the high granularity provides good resolution of the spatial components of the shower. Dual-readout compensation and particle flow techniques can be applied simultaneously to the scintillation and to the Čerenkov section, providing excellent energy resolution as well as PID particle identification. These characteristics make ADRIANO2 a 6-D detector, suited for High Energy as well as High Intensity experiments. A report on the status of the ADRIANO2 project, preliminary measurements of light yield, and current and future R&D plans by T1604 Collaboration are discussed.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2023

Conformational and oligomeric states of SPOP from small-angle X-ray scattering and molecular dynamics simulations

Speckle-type POZ protein (SPOP) is a substrate adaptor in the ubiquitin proteasome system, and plays important roles in cell-cycle control, development, and cancer pathogenesis. SPOP forms linear higher-order oligomers following an isodesmic self-association model. Oligomerization is essential for SPOP’s multivalent interactions with substrates, which facilitate phase separation and localization to biomolecular condensates. Structural characterization of SPOP in its oligomeric state and in solution is, however, challenging due to the inherent conformational and compositional heterogeneity of the oligomeric species. Here, we develop an approach to simultaneously and self-consistently characterize the conformational ensemble and the distribution of oligomeric states of SPOP by combining small-angle X-ray scattering (SAXS) and molecular dynamics (MD) simulations. We build initial conformational ensembles of SPOP oligomers using coarse-grained molecular dynamics simulations, and use a Bayesian/maximum entropy approach to refine the ensembles, along with the distribution of oligomeric states, against a concentration series of SAXS experiments. Our results suggest that SPOP oligomers behave as rigid, helical structures in solution, and that a flexible linker region allows SPOP’s substrate-binding domains to extend away from the core of the oligomers. Additionally, our results are in good agreement with previous characterization of the isodesmic self-association of SPOP. In the future, the approach presented here can be extended to other systems to simultaneously characterize structural heterogeneity and self-assembly.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1982

Theoretical Model of the Effect of Crack Tip Blunting on the Ultimate Tensile Strength of Welds in 2219-T87 Aluminum

A theoretical model representing blunting of a crack tip radius through diffusion of vacancies is presented. The model serves as the basis for a computer program which calculates changes, due to successive weld heat passes, in the ultimate tensile strength of 2219-T81 aluminum. In order for the model to yield changes of the same order in the ultimate tensile strength as that observed experimentally, a crack tip radius of the order of .001 microns is required. Such sharp cracks could arise in the fusion zone of a weld from shrinkage cavities or decohered phase boundaries between dendrites and the eutectic phase, or, possibly, from plastic deformation due to thermal stresses encountered during the welding process. Microstructural observations up to X2000 (resolution of about .1 micron) did not, in the fusion zone, show structural details which changed significantly under the influence of a heat pass, with the exception of possible small changes in the configuration of the interdendritic eutectic and in porosity build-up in the remelt zone.

Beil, R. J.↗

NASA NTRS1982

X-ray and extreme ultraviolet imaging using layered synthetic microstructures

Up to now designers of X-ray optical instruments such as microscopes and telescopes have been compelled to use mirrors operating at small glancing angles. However, using vapor deposition techniques, it is now possible to build multilayered thin film structures in which the individual layers have thicknesses comparable with a wavelength of X-rays. These devices operate in a manner exactly analogous to multilayer dielectric coatings at visible wavelengths and can be used to increase the X-ray and extreme ultraviolet reflectivity of surfaces at large glancing angles. These X-ray mirrors have numerous potential applications in X-ray optics. Attention is given to X-ray images with a normal incidence mirror, and applications of multilayer optics. Single-mirror telescopes for solar/stellar astronomy are discussed, taking into account solar corona and transition region studies, and X-ray and extreme ultraviolet astronomy. Hybrid X-ray telescopes are also considered.

Underwood, J. H.↗

NASA NTRS1989

From interstellar dust to comets

The bulk and microstructure of comet nuclei are derived from the morphological structure and chemical composition of submicron sized interstellar dust grains which have undergone cold aggregation in the pre-solar nebula. The evolutionary picture of dust which is emerging is a cyclic one in which the particles, before being destroyed or going into solar system bodies, find themselves during their 5 billion year lifetime alternately in diffuse clouds and in molecular clouds. A small silicate core captured within a molecular cloud accretes various ices and gradually builds up an inner mantle of organic refractory material which has been produced by photoprocessing of the volatile ices. Clumps of grains form, and then clumps of clumps, and so on, until finally we reach the size of the comet nucleus.

Greenberg, J. M.↗

NASA NTRS1990

IAPSA 2 small-scale system specification

The details of a hardware implementation of a representative small scale flight critical system is described using Advanced Information Processing System (AIPS) building block components and simulated sensor/actuator interfaces. The system was used to study application performance and reliability issues during both normal and faulted operation.

Cohen, Gerald C.↗

NASA NTRS1992

On the complexity of turbulence near a wall

Some measures of the intrinsic complexity of the near wall turbulence are reviewed. The number of modes required in an 'optimal' eigenfunction expansion is compared with the dimension obtained from the calculation of Liapunov exponents. These measures are of the same order, but they are very large. It is argued that the basic building block element of the near wall turbulence can be isolated in a small region of space (minimal flow unit). When the size of the domain is taken into account, the dimension becomes more manageable.

Moin, Parviz↗

NASA NTRS2014

Range-Specific High-Resolution Mesoscale Model Setup: Data Assimilation

Mesoscale weather conditions can have an adverse effect on space launch, landing, and ground processing at the Eastern Range (ER) in Florida and Wallops Flight Facility (WFF) in Virginia. During summer, land-sea interactions across Kennedy Space Center (KSC) and Cape Canaveral Air Force Station (CCAFS) lead to sea breeze front formation, which can spawn deep convection that can hinder operations and endanger personnel and resources. Many other weak locally driven low-level boundaries and their interactions with the sea breeze front and each other can also initiate deep convection in the KSC/CCAFS area. Some of these other boundaries include the Indian River breeze front, Banana River breeze front, outflows from previous convection, horizontal convective rolls, convergence lines from other inland bodies of water such as Lake Okeechobee, the trailing convergence line from convergence of sea breeze fronts due to the shape of Cape Canaveral, frictional convergence lines from the islands in the Bahamas, convergence lines from soil moisture differences, convergence lines from cloud shading, and others. All these subtle weak boundary interactions often make forecasting of operationally important weather very difficult at KSC/CCAFS during the convective season (May-Oct). These convective processes often build quickly, last a short time (60 minutes or less), and occur over small distances, all of which also poses a significant challenge to the local forecasters who are responsible for issuing weather advisories, watches, and warnings. Surface winds during the transition seasons of spring and fall pose the most difficulties for the forecasters at WFF. They also encounter problems forecasting convective activity and temperature during those seasons. Therefore, accurate mesoscale model forecasts are needed to aid in their decision making. Both the ER and WFF would benefit greatly from high-resolution mesoscale model output to better forecast a variety of unique weather phenomena. Global and national scale models cannot properly resolve important local-scale weather features at each location due to their horizontal resolutions being much too coarse. Therefore, a properly tuned model at a high resolution is needed to provide improved capability. This task is a multi-year effort in which the Applied Meteorology Unit (AMU) will tune the Weather Research and Forecasting (WRF) model individually for each range. The goal of the first year, the results of which are in this report, was to tune the WRF model based on the best model resolution and run time while using reasonable computing capabilities. To accomplish this, the ER and WFF supported the tasking of the AMU to perform a number of sensitivity tests in order to determine the best model configuration for operational use at each of the ranges to best predict winds, precipitation, and temperature (Watson 2013). This task is a continuation of that work and will provide a recommended local data assimilation (DA) and numerical forecast model design optimized for the ER and WFF to support space launch activities. The model will be optimized for local weather challenges at both ranges.

Global and national scale models↗

NASA NTRS2015

COxSwAIN: Compressive Sensing for Advanced Imaging and Navigation

The COxSwAIN project focuses on building an image and video compression scheme that can be implemented in a small or low-power satellite. To do this, we used Compressive Sensing, where the compression is performed by matrix multiplications on the satellite and reconstructed on the ground. Our paper explains our methodology and demonstrates the results of the scheme, being able to achieve high quality image compression that is robust to noise and corruption.

Kurwitz, Richard↗

DOE OSTI2023

BUILD: Binary Understanding and Integration Logic for Dependencies (Final Report)

Increasingly diverse mission needs, the emergence of AI and cloud, and increasing hardware diversity are driving HPC software to be more complex. Modern codes are built from hundreds of small, complex components, and much of the software development process involves integrating these components rather than developing new components from scratch. The goal of the BUILD project was to ease the task of software integration for developers across LLNL’s programs. The project focused on (1) modeling software compatibility, (2) modeling ABI compatibility with binary analysis, (3) developing solver techniques to reason about compatibility, and (4) developing AI/ML models to fill gaps in our understanding of software compatibility. The project has developed several key technologies that help developers—by accelerating development workflows, removing the need for rebuilds, and enabling faster, automatic, and less error-prone code sharing. These technologies are used in LLNL codes and will be ready for the new El Capitan Exascale system in Livermore Computing. Many of these technologies have been hardened and integrated with LLNL’s Spack package manager, and they are already in use by production code teams. Results of BUILD have laid the groundwork for future advances in software integration—the ML and binary modification techniques developed in this project still need to be operationalized but have great potential to further speed up software integration.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

A dataset for understanding self-reported patterns influencing residential energy decisions

Household occupant behavior and decision-making dynamics substantially impact technology uptake and residential building energy performance. Although significant research underscores the importance of social science in energy studies, few public data with representative samples on household energy decision-making patterns are available. The dataset (UPGRADE-E: Understanding Patterns Guiding Residential Adoption and Decisions about Energy Efficiency) presents 9,919 responses from U.S. residents of single-family and small multifamily homes. Derived from a national-scale internet survey, the dataset contains 391 variables: demographics, building characteristics, home modifications, willingness to adopt new technologies, motivations for making changes, barriers, program participation, trusted information sources, and energy scenarios. Responses were validated via internal consistency checks and comparison with other U.S. national scale datasets. UPGRADE-E advances knowledge of household energy related decision-making, tying demographics, home modifications, and self-reported cognitive drivers together at a scale and breadth that has not been previously achieved. Policymakers and researchers at local, regional, and national levels may leverage this dataset to understand drivers influencing the adoption of key technologies in U.S. homes.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRS2010

Optimization of a Multi-Stage ATR System for Small Target Identification

An Automated Target Recognition system (ATR) was developed to locate and target small object in images and videos. The data is preprocessed and sent to a grayscale optical correlator (GOC) filter to identify possible regionsof- interest (ROIs). Next, features are extracted from ROIs based on Principal Component Analysis (PCA) and sent to neural network (NN) to be classified. The features are analyzed by the NN classifier indicating if each ROI contains the desired target or not. The ATR system was found useful in identifying small boats in open sea. However, due to "noisy background," such as weather conditions, background buildings, or water wakes, some false targets are mis-classified. Feedforward backpropagation and Radial Basis neural networks are optimized for generalization of representative features to reduce false-alarm rate. The neural networks are compared for their performance in classification accuracy, classifying time, and training time.

false alarm rate↗

DOE OSTI2025

SPC-3186 Rev 8 Reactor Support Frame and Outer Shield Build to Print Fabrication Specification

Idaho National Laboratory (INL) is developing a microreactor to produce electrical power utilizing a small nuclear core under the Microreactor Application Research Validation and Evaluation (MARVEL) program. This procurement specification defines the requirements for fabrication of the Reactor Support Frame (RSF) and Outer Shield.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗

DOE OSTI2025

SPC-71250 Rev 0 MARVEL Upper Shield Build to Print Fabrication Specification

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗

DOE OSTI2025

SPC-3184 Rev 7 MARVEL Reactor Structures Build to Print Fabrication Specification

Idaho National Laboratory (INL) is developing a microreactor to produce electrical power utilizing a small nuclear core and under the Microreactor Application Research Validation and Evaluation (MARVEL) program. This procurement specification defines the requirements for fabrication of the MARVEL Primary Coolant System (PCS), Fuel and Core System (FCS), and Reactor Sub-Structure Assemblies, including the Upper Confinement Structure.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗