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At least 181 records · Page 10

Degradation of Carbon Fiber Microstructures Due to Oxidative Etch Pitting

In order to understand the influence of etch pits on the material properties of carbon fiber microstructures, we use the Porous Microstructure Analysis (PuMA) software to create realistic pitted structures from virgin fiber structures and then analyze their degradation as the degree of pitting increases. For that purpose, we developed a pitting module within PuMA that creates pits with user-defined geometry (shape, size) and distribution (defect density) on the surface of arbitrary microstructures. In this work, we consider FiberForm microstructures, which are commonly used as the base material for ablative thermal protection systems (TPS). Using the new pitting module, we mimic the evolution of etch pits on FiberForm as it occurs from oxidation in ablative heating environments, by first importing the virgin FiberForm structure from a micrograph scan and then imposing different pitting conditions by varying pit radii and defect densities. We then leverage PuMA’s capabilities to calculate material properties for each structure. The results clearly show the degradation of thermal conductivity and structural integrity as etch pits grow, and furthermore highlight the complex evolution of the surface topology, which results in significant changes of the flowgeometry and chemical gas-surface interactions. Furthermore, a comparison of these changes with the case of shrinking fibers, which has heretofore been the standard for modelling ablation of carbon structures, yields significant differences. For example, we observe the formation of small chunks of fibers as pits grow in size, which could be released into the surrounding flow environment as spallation particles. This motivates us to continue our efforts of modelling pitting as an integral part of the structural degradation of carbon fiber structures in oxidation environments, which will ultimately improve our understanding of failure mechanisms in those materials.

PuMA↗

Degradation of Carbon Fiber Microstructures Due to Oxidative Etch Pitting

In order to understand the influence of etch pits on the material properties of carbon fiber microstructures, we use the Porous Microstructure Analysis (PuMA) software to create realistic pitted structures from virgin fiber structures and then analyze their degradation as the degree of pitting increases. For that purpose, we developed a pitting module within PuMA that creates pits with user-defined geometry (shape, size) and distribution (defect density) on the surface of arbitrary microstructures. In this work, we consider FiberForm microstructures, which are commonly used as the base material for ablative thermal protection systems (TPS). Using the new pitting module, we mimic the evolution of etch pits on FiberForm as it occurs from oxidation in ablative heating environments, by first importing the virgin FiberForm structure from a micrograph scan and then imposing different pitting conditions by varying pit radii and defect densities. We then leverage PuMA’s capabilities to calculate material properties for each structure. The results clearly show the degradation of thermal conductivity and structural integrity as etch pits grow, and furthermore highlight the complex evolution of the surface topology, which results in significant changes of the flowgeometry and chemical gas-surface interactions. Furthermore, a comparison of these changes with the case of shrinking fibers, which has heretofore been the standard for modelling ablation of carbon structures, yields significant differences. For example, we observe the formation of small chunks of fibers as pits grow in size, which could be released into the surrounding flow environment as spallation particles. This motivates us to continue our efforts of modelling pitting as an integral part of the structural degradation of carbon fiber structures in oxidation environments, which will ultimately improve our understanding of failure mechanisms in those materials.

PuMA↗

Development of GENOA Progressive Failure Parallel Processing Software Systems

A capability consisting of software development and experimental techniques has been developed and is described. The capability is integrated into GENOA-PFA to model polymer matrix composite (PMC) structures. The capability considers the physics and mechanics of composite materials and structure by integration of a hierarchical multilevel macro-scale (lamina, laminate, and structure) and micro scale (fiber, matrix, and interface) simulation analyses. The modeling involves (1) ply layering methodology utilizing FEM elements with through-the-thickness representation, (2) simulation of effects of material defects and conditions (e.g., voids, fiber waviness, and residual stress) on global static and cyclic fatigue strengths, (3) including material nonlinearities (by updating properties periodically) and geometrical nonlinearities (by Lagrangian updating), (4) simulating crack initiation. and growth to failure under static, cyclic, creep, and impact loads. (5) progressive fracture analysis to determine durability and damage tolerance. (6) identifying the percent contribution of various possible composite failure modes involved in critical damage events. and (7) determining sensitivities of failure modes to design parameters (e.g., fiber volume fraction, ply thickness, fiber orientation. and adhesive-bond thickness). GENOA-PFA progressive failure analysis is now ready for use to investigate the effects on structural responses to PMC material degradation from damage induced by static, cyclic (fatigue). creep, and impact loading in 2D/3D PMC structures subjected to hygrothermal environments. Its use will significantly facilitate targeting design parameter changes that will be most effective in reducing the probability of a given failure mode occurring.

Abdi, Frank↗

The Flight Dynamics Risk Assessment of Artemis I

With launch vehicles and spacecraft, it is necessary to dynamically test the structure to validate structural models. These validated models are then used to determine a launch vehicle's control stability margin and the loads on the structure. While often a dedicated structural test article is used to correlate the integrated structure in preparation for the final analysis cycles, the Artemis I flight is using an approach where the components of the launch vehicle are dynamically tested and the component models validated. The fully integrated vehicle is not tested until a few months before launch, which limits the ability to fully correlate a model prior to launch. This paper introduces the Flight Dynamics Risk Assessment of the vehicle, which is the process being used to determine the adequacy of the vehicle structural model after the Integrated Modal Test. This work outlines the process of quickly tuning a model post-test then determining any control margin violations and increases in loads due to that tuned model.

Eric C Stewart↗

The Flight Dynamics Risk Assessment of Artemis I

With launch vehicles and spacecraft, it is necessary to dynamically test the structure to validate structural models. These validated models are then used to determine a launch vehicle's control stability margin and the loads on the structure. While often a dedicated structural test article is used to correlate the integrated structure in preparation for the final analysis cycles, the Artemis I flight is using an approach where the components of the launch vehicle are dynamically tested and the component models validated. The fully integrated vehicle is not tested until a few months before launch, which limits the ability to fully correlate a model prior to launch. This paper introduces the Flight Dynamics Risk Assessment of the vehicle, which is the process being used to determine the adequacy of the vehicle structural model after the Integrated Modal Test. This work outlines the process of quickly tuning a model post-test then determining any control margin violations and increases in loads due to the tuning of the model.

Eric C Stewart↗

A multimodal large language model for materials science

Understanding and predicting the properties of inorganic materials is crucial for accelerating advancements in materials science and driving applications in energy, electronics and beyond. Integrating material structure data with language-based information through multimodal large language models (LLMs) offers great potential to support these efforts by enhancing human–artificial intelligence interaction. However, a key challenge lies in integrating atomic structures at full resolution into LLMs. In this work, we introduce MatterChat, a versatile structure-aware multimodal LLM that unifies material structural data and textual inputs into a single cohesive model. MatterChat uses a bridging module to effectively align a pretrained universal machine learning interatomic potential with a pretrained LLM, reducing training costs and enhancing flexibility. Our results demonstrate that MatterChat greatly improves performance in material property prediction and human–artificial intelligence interaction, surpassing general-purpose LLMs such as GPT-4. We also demonstrate its usefulness in applications such as more advanced scientific reasoning and step-by-step material synthesis.

Tang, Yingheng [Lawrence Berkeley National Laborat↗

A novel bacterial protein family that catalyses nitrous oxide reduction

Nitrous oxide (N 2 O), a driver of global warming and climate change, has reached unprecedented concentrations in Earth’s atmosphere. Current N 2 O sources outpace N 2 O sinks, emphasizing the need for comprehensive understanding of processes that consume N 2 O. Microbes that express the enzyme N 2 O reductase (N 2 OR) convert N 2 O to climate change-neutral dinitrogen (N 2 ). Known N 2 ORs belong to the canonical clade I and clade II NosZ reductases and are considered key enzymes for N 2 O reduction. Here we report a previously unrecognized protein family with a role in N 2 O reduction, clade III lactonase-type N 2 OR (L-N 2 OR), which diverges in sequence from canonical NosZ but conserves three-dimensional protein structural features. Integrated physiological, metagenomic, proteomic and structural modelling studies demonstrate that L-N 2 ORs catalyse N 2 O reduction. L-N 2 OR genes occur in several phyla, predominantly in uncultured taxa with broad geographic distribution. Our findings expand the known diversity of N 2 ORs and implicate previously unrecognized taxa (for example, Nitrospinota) in N 2 O consumption. In conclusion, the expansion of N 2 OR diversity and the identification of a novel type of catalyst for N 2 O reduction advances the understanding of N 2 O sinks, has implications for greenhouse gas emission and climate change modelling, and expands opportunities for innovative biotechnologies aimed at curbing N 2 O emissions.

He, Guang 何广 [Univ. of Tennessee, Knoxville, TN (U↗

Structure analysis of the telomere resolvase from the Lyme disease spirochete Borrelia garinii reveals functional divergence of its C-terminal domain

Borrelia spirochetes are the causative agents of Lyme disease and relapsing fever, two of the most common tick-borne illnesses. A characteristic feature of these spirochetes is their highly segmented genomes which consists of a linear chromosome and a mixture of up to approximately 24 linear and circular extrachromosomal plasmids. The complexity of this genomic arrangement requires multiple strategies for efficient replication and partitioning during cell division, including the generation of hairpin ends found on linear replicons mediated by the essential enzyme ResT, a telomere resolvase. Using an integrative structural biology approach employing advanced modelling, circular dichroism, X-ray crystallography and small-angle X-ray scattering, we have generated high resolution structural data on ResT from B. garinii. Our data provides the first high-resolution structures of ResT from Borrelia spirochetes and revealed active site positioning in the catalytic domain. We also demonstrate that the C-terminal domain of ResT is required for both transesterification steps of telomere resolution, and is a requirement for DNA binding, distinguishing ResT from other telomere resolvases from phage and bacteria. These results advance our understanding of the molecular function of this essential enzyme involved in genome maintenance in Borrelia pathogens.

59 BASIC BIOLOGICAL SCIENCES↗

Nepheline Crystallization Studies and the Structural Integrity of the Residual (SIR) - FY 2022 Study Glasses

In FY22 a set of 367 HLW glasses with compositions representative of the Waste Treatment and Immobilization Plant (WTP) processing region were aggregated and analyzed with the Structural Integrity of the Residual (SIR) model developed by the Savannah River National Laboratory (SRNL). An additional 12 glasses targeting 27 – 37 wt % alumina (in glass) and at waste loadings up to ~70 wt % were fabricated and added to the database. Collectively, this data set was analyzed with regression statistics and partitioning functions to reveal correlations between boron release and the chemical composition. FY22 results indicate that the SIR theoretical alkali-silicate precipitation term, Al 2 O 3 and B 2 O 3 concentration, and SIR computed non-bridging oxygen are significant predictors of chemical durability. A statistical model using the SIR parameters was shown to have greater overall accuracy than the nepheline discriminator model while maintaining false predictions of pour durability below 1%. In FY23, we will continue this work to focus on refining the SIR with glass compositions that challenge the SIR correlation terms, namely the theoretical crystalline precipitation and non-bridging oxygen terms.

36 MATERIALS SCIENCE↗

Integrated thermal-structural finite element analysis

An integrated thermal-structural finite element approach for efficient coupling of thermal and structural analysis is presented. An integrated thermal-structural rod element is developed and used in four thermal-structural applications; the accuracy of this integrated approach is illustrated by comparisons with the customary approach of finite difference thermal-finite element structural analyses. Results show that integrated thermal-structural analysis of structures modeled with rod elements is more accurate than conventional analysis, and that its further development promises significant results.

Thornton, E. A.↗

Linearized ray-trace analysis

A new, coordinate-free version of the exact ray-trace equations for optical systems consisting of conic reflecting, refracting and reference surfaces is presented. These equations are differentiated to obtain closed-form optical sensitivity dyadics. For computation, the sensitivities are evaluated in a single global coordinate frame and combined in linearized ray-trace matrix difference equations that propagate the rays and the sensitivities from element to element. One purpose of this analysis is to create optical models that can be directly integrated with models of the instrument structure and control systems for dynamic simulation.

Redding, David C.↗

Simulation of an Impact Test of the All-Composite Lear Fan Aircraft

An MSC.Dytran model of an all-composite Lear Fan aircraft fuselage was developed to simulate an impact test conducted at the NASA Langley Research Center Impact Dynamics Research Facility (IDRF). The test was the second of two Lear Fan impact tests. The purpose of the second test was to evaluate the performance of retrofitted composite energy-absorbing floor beams. A computerized photogrammetric survey was performed to provide airframe geometric coordinates, and over 5000 points were processed and imported into MSC.Patran via an IGES file. MSC.Patran was then used to develop the curves and surfaces and to mesh the finite element model. A model of the energy-absorbing floor beams was developed separately and then integrated into the Lear Fan model. Structural responses of components such as the wings were compared with experimental data or previously published analytical data wherever possible. Comparisons with experimental results were used to guide structural model modifications to improve the simulation performance. This process was based largely on qualitative (video and still camera images and post-test inspections) rather than quantitative results due to the relatively few accelerometers attached to the structure.

Stockwell, Alan E.↗

Engineering America's Current and Future Space Transportation Systems: 50 Years of Systems Engineering Innovation for Sustainable Exploration

Over the past 50 years, the National Aeronautics and Space Administration (NASA) has delivered space transportation solutions for America's complex missions, ranging from scientific payloads that expand knowledge, such as the Hubble Space Telescope, to astronauts and lunar rovers destined for voyages to the Moon. Currently, the venerable Space Shuttle, which has been in service since 1981, provides the United States' (U.S.) capability for both crew and heavy cargo to low-Earth orbit to' construct the International Space Station, before the Shuttle is retired in 2010. In the next decade, NASA will replace this system with a duo of launch vehicles: the Ares I Crew Launch Vehicle and the Ares V Cargo Launch Vehicle (Figure 1). The goals for this new system include increased safety and reliability coupled with lower operations costs that promote sustainable space exploration for decades to come. The Ares I will loft the Orion Crew Exploration Vehicle, while the heavy-lift Ares V will carry the Altair Lunar Lander and the equipment and supplies needed to construct a lunar outpost for a new generation of human and robotic space pioneers. This paper will provide details of the in-house systems engineering and vehicle integration work now being performed for the Ares I and planned for the Ares V. It will give an overview of the Ares I system-level test activities, such as the ground vibration testing that will be conducted in the Marshall Center's Dynamic Test Stand to verify the integrated vehicle stack's structural integrity and to validate computer modeling and simulation (Figure 2), as well as the main propulsion test article analysis to be conducted in the Static Test Stand. These activities also will help prove and refine mission concepts of operation, while supporting the spectrum of design and development work being performed by Marshall's Engineering Directorate, ranging from launch vehicles and lunar rovers to scientific spacecraft and associated experiments. Ultimately, fielding a robust space transportation solution that will carry international explorers and essential payloads will pave the way for a new century of scientific discovery beyond planet Earth.

Dmbacher, Daniel L.↗

Building on 50 Years of Systems Engineering Experience for a New Era of Space Exploration

Over the past 50 years, the National Aeronautics and Space Administration (NASA) has delivered space transportation solutions for America's complex missions, ranging from scientific payloads that expand knowledge, such as the Hubble Space Telescope, to astronauts and lunar rovers destined for voyages to the Moon. Currently, the venerable Space Shuttle, which has been in service since 1981, provides the United States (US) capability for both crew and heavy cargo to low-Earth orbit to construct the International Space Station, before the Shuttle is retired in 2010. In the next decade, NASA will replace this system with a duo of launch vehicles: the Ares I crew launch vehicle and the Ares V cargo launch vehicle. The goals for this new system include increased safety and reliability coupled with lower operations costs that promote sustainable space exploration for decades to come. The Ares I will loft the Orion crew exploration vehicle, while the heavy-lift Ares V will carry the Altair lunar lander, as well as the equipment and supplies needed to construct a lunar outpost for a new generation of human and robotic space pioneers. NASA's Marshall Space Flight Center manages the Shuttle's propulsion elements and is managing the design and development of the Ares rockets, along with a host of other engineering assignments in the field of scientific space exploration. Specifically, the Marshall Center's Engineering Directorate houses the skilled workforce and unique facilities needed to build capable systems upon the foundation laid by the Mercury, Gemini, Apollo, and Shuttle programs. This paper will provide details of the in-house systems engineering and vehicle integration work now being performed for the Ares I and planned for the Ares V. It will give an overview of the Ares I system-level testing activities, such as the ground vibration testing that will be conducted in the Marshall Center's Dynamic Test Stand to verify the integrated vehicle stack's structural integrity and to validate computer modeling and simulation, as well as the main propulsion test article analysis to be conducted in the Static Test Stand. Ultimately, fielding a robust space transportation solution that will carry international explorers and essential payloads will pave the way for a new era of scientific discovery now dawning beyond planet Earth.

Dumbacher, Daniel L.↗

REFSafE: A RAG-Enabled Framework for Predictive Risk Analysis and Automated Safety Report Generation in Mission-Critical Environments

Operational safety in mission-critical environments requires AI systems that are accurate, interpretable, and resistant to hallucination. We present an agentic Retrieval-Augmented Generation (RAG) framework, REFSafe, for grounded hazard analysis and automated safety report generation. The system integrates Large Language Models (LLMs) with structured operational data, historical incident repositories, policy documents, and external authoritative sources. Through iterative agentic reasoning, the framework retrieves, verifies, and synthesizes evidence prior to generation, enforcing citation-backed outputs with explicit source attribution (documents, links, and prior events) to ensure traceability and trust. To mitigate hallucinations and unsupported claims, all risk assessments and forecasts are constrained to retrieved evidence, with confidence signals derived from retrieval relevance and source consistency. A transparent pipeline enables subject matter experts (SMEs) to validate predictions, and provide structured feedback, forming a continuous performance calibration loop. Preliminary deployment demonstrates improved reliability in hazard detection and safety/vulnerability report generation. This work advances trustworthy, evidence-grounded AI for predictive safety intelligence in mission-critical operations.

Das, Sanjay [ORNL] (ORCID:0009000542591915)↗

Retaining Systems Engineering Model Meaning Through Transformation: Demo 2

Digital engineering strategies typically assume that digital engineering models interoperate seamlessly across the multiple different engineering modeling software applications involved, such as model- based systems engineering (MBSE), mechanical computer-aided design (MCAD), electrical computer-aided design (ECAD), and other engineering modeling applications. The presumption is that the data schema in these modeling software applications are structured in the familiar flat- tabular schema like any other software application. Engineering domain-specific applications (e.g., systems, mechanical, electrical, simulation) are typically designed to solve domain-specific problems, necessarily excluding explicit representations of non-domain information to help the engineer focus on the domain problems (system definition, design, simulation). Such exclusions become problematic in inter-domain information exchange. The obvious assumptions of one domain might not be so obvious to experts in another domain. Ambiguity in domain-specific language can erode the ability to enable different domain modeling applications to interoperate, unless the underlying language is understood and used as the basis for translation from one application to another. The engineering modeling software application industry has struggled for decades to enable these applications to interoperate. Industry standards have been developed, but they have not unified the industry. Why is this? The authors assert that the industry has relied on traditional database integration methods. The basic issue prohibiting successful application integration then is that traditional database-driven integration does not consider the distinct languages of each domain. An engineering models meaning is expressed through the underlying language of that engineering domain. In essence, traditional integration methods do not retain the semantic context (meaning) of the model. The basis of this research stems from the widely held assumption that systems engineering models are (or can be) structured according to the underlying semantic ontology of the model. This assumption can be imagined from two thoughts. 1) Digital systems engineering models are often represented using graph theory (the graph of a complex systems model can contain millions of nodes and edges). When examining the nodes one at a time and following the outbound edges of each node one by one, one can end up with rudimentary statements about the model (i.e., node A relates to node B), as in a semantic graph. 2) Likewise, from the study of natural languages, a sentence can be structured into unambiguous triples of subject-predicate-object within formal and highly expressive semantic ontologies. The rudimentary statements about a systems model discerned with graph theory closely mimic the triples used in the ontologies that try to structure natural languages. In other words, a systems models semantic graph can be (or is) structured into an ontology. Additionally, it is well established in industry that through natural language processing (NLP), which provides the means to create language structures, that computers can interpret ontological graphs. Therefore, the authors hypothesized that if the integrity of the underlying semantic structure of a systems model is retained, the contextual meaning of the model is retained. By structuring system models into the triples of the underlying ontology during the transformation from one MBSE application to another, the authors have provided a proof of the concept that the meaning of a system model can be retained during transformation. The authors assert that this is the missing ingredient in effective systems model-to-model interoperability. ACKNOWLEDGEMENTS The authors would like to thank the FY19 Model Interoperability team members who provided a solid foundation for the FY20 team to leverage: John McCloud, for the work he did to guide us toward the right use of technology that will appropriately discover and manipulate ontologies. Carlos Tafoya, for the work he did to develop an application programming interface (API)/Adapter that would export ontology-based data from GENESYS. Peter Chandler, for the work he did to architect our overall integration solution, with an eye toward the future that would influence a large-scale federated production-level systems engineering digital model ecosystem.

42 ENGINEERING↗

Multiscale modeling of HBV infection integrating intra- and intercellular viral propagation to analyze extracellular viral markers

Chronic infection with hepatitis B virus (HBV) is caused by the persistence of closed circular DNA (cccDNA) in the nucleus of infected hepatocytes. Despite available therapeutic anti-HBV agents, eliminating the cccDNA remains challenging. Thus, quantifying and understanding the dynamics of cccDNA are essential for developing effective treatment strategies and new drugs. However, such study requires repeated liver biopsy to measure the intrahepatic cccDNA, which is basically not accepted because liver biopsy is potentially morbid and not common during hepatitis B treatment. We here aimed to develop a noninvasive method for quantifying cccDNA in the liver using surrogate markers in peripheral blood. We constructed a multiscale mathematical model that explicitly incorporates both intracellular and intercellular HBV infection processes. The model, based on age-structured partial differential equations, integrates experimental data from in vitro and in vivo investigations. By applying this model, we roughly predicted the amount and dynamics of intrahepatic cccDNA within a certain range using specific viral markers in serum samples, including HBV DNA, HBsAg, HBeAg, and HBcrAg. Our study represents a significant step towards advancing the understanding of chronic HBV infection. The noninvasive quantification of cccDNA using our proposed method holds promise for improving clinical analyses and treatment strategies. By comprehensively describing the interactions of all components involved in HBV infection, our multiscale mathematical model provides a valuable framework for further research and the development of targeted interventions.

59 BASIC BIOLOGICAL SCIENCES↗