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Sierra/SolidMechanics 4.58 User's Guide

Sierra / SolidMechanics (Sierra / SM) is a Lagrangian, three-dimensional code for finite element analysis of solids and structures. It provides capabilities for explicit dynamic, implicit quasistatic and dynamic analyses. The explicit dynamics capabilities allow for the efficient and robust solution of models with extensive contact subjected to large, suddenly applied loads. For implicit problems, Sierra / SM uses a multi-level iterative solver, which enables it to effectively solve problems with large deformations, nonlinear material behavior, and contact. Sierra / SM has a versatile library of continuum and structural elements, an d a large library of material models. The code is written for parallel computing environments enabling scalable solutions of extremely large problems for both implicit and explicit analyses. It is built on the SIERRA Framework, which facilitates coupling with other SIERRA mechanics codes . This document describes the functionality and input syntax for Sierra / SM.

36 MATERIALS SCIENCE↗

Planetary Boundary-Layer Height (PBLHT) Value-Added Product: Remote-Sensing Retrievals

The planetary boundary layer (PBL) is fundamental to numerous atmospheric processes, including aerosol mixing and transport, cloud evolution, and precipitation formation. A critical parameter in these studies is the PBL height (PBLHT). This vertical depth is essential for characterizing PBL structures in numerical simulations and serves as a primary metric for estimating flux exchanges between the Earth’s surface and the atmosphere. Radiosonde (SONDE) observations provide high-vertical-resolution measurements of temperature and moisture profiles and are widely used to estimate PBLHT (Liu and Liang 2010, Seidel et al. 2010). The U.S. Department of Energy Atmospheric Radiation Measurement (ARM) User Facility’s PBLHT value-added product (VAP) for radiosonde measurements, known as PBLHTSONDE, applies three commonly used methods—the Heffter (1980) method, the Liu and Liang (2010) method, and the bulk Richardson number approach (Seibert et al. 2000)—to derive PBLHT. The PBLHTSONDE VAP operates routinely at ARM observatories and mobile facilities, with data available from the ARM Data Center shortly after sounding observations are collected (Sivaraman et al. 2013). However, radiosonde observations are limited by their low temporal resolution. Most stations launch soundings only twice daily, which constrains the ability to investigate and characterize the temporal evolution of the PBL using radiosonde data alone. The use of continuous remote-sensing observations provides high temporal resolution of PBLHT estimates. These observations include aerosol lidars (Dang et al. 2019, Su et al. 2020), Doppler lidar (DL; Tucker et al. 2009, Krishnamurthy et al. 2021), and water vapor and/or temperature lidars and radiometers (Turner et al. 2014). These observations provide valuable data on the PBL’s thermodynamic properties (e.g., water vapor and/or temperature lidars and radiometers), dynamic properties (e.g., DL), and distribution of tracer substances (e.g., aerosol lidars), all of which can be used to estimate PBLHT. ARM developed PBLHT estimates from the micropulse lidar (MPL; PBLHTMPL), Doppler lidar (PBLHTDL), and combined Raman lidar (RL)/atmospheric emitted radiance interferometer (AERI) thermodynamic profiles (PBLHTTHERMO). Each estimate captures different physical characteristics of the boundary layer—aerosol tracers, vertical velocity turbulence, and thermodynamic structure—and exhibits distinct strengths and limitations depending on the PBL regime and time of day. In addition, the ARM ceilometer (CEIL) provides three potential PBLHT candidates derived from the vendor's built-in algorithm. Building on these individual retrievals, ARM developed the PBLHTBEML VAP, which combines the four remote-sensing-based estimates with ancillary meteorological variables using the machine learning approach of Zhang et al. (2025) to produce a best-estimate PBLHT at 10-minute resolution.

54 ENVIRONMENTAL SCIENCES↗

Investigation of Microstructures and Tensile Properties of 316L Stainless Steel Fabricated via Laser Powder Bed Fusion

In this study, a thorough investigation of the microstructures and tensile properties of 316L stainless steel fabricated via laser powder bed fusion (L-PBF) was done. 316L stainless steel specimens with two different thicknesses of 1.5 mm and 4.0 mm fabricated under similar conditions were utilized. Microstructural characterization was performed using optical microscopy (OM) and scanning electron microscopy (SEM) equipped with electron backscatter diffraction (EBSD). Melt pools and cellular structures were observed using OM, whereas EBSD was utilized to obtain the grain size, grain boundary characteristics, and crystallographic texture. The 1.5 mm thick sample demonstrated a yield strength (YS) of 538.42 MPa, ultimate tensile strength (UTS) of 606.47 MPa, and elongation to failure of 69.88%, whereas the 4.0 mm thick sample had a YS of 551.21 MPa, UTS of 619.58 MPa, and elongation to failure of 73.66%. These results demonstrated a slight decrease in mechanical properties with decreasing thickness, with a 2.4% reduction in YS, 2.1% reduction in UTS, and 5.8% reduction in elongation to failure. In addition to other microstructural features, the cellular structures were observed to be the major contributors to the high mechanical properties. Using the inverse pole figure (IPF) maps, both thicknesses depicted a crystallographic texture of {001} <101> in their as-built state. However, when subjected to tensile loads, texture transitions to {111} <001> and {111} <011> were observed for the 1.5 mm and 4.0 mm samples, respectively. Additionally, EBSD analysis revealed the pre-existence of high-density dislocation networks and a high fraction of low-angle grain boundaries. Interestingly, twinning was observed, suggesting that the plastic deformation occurred through dislocation gliding and deformation twinning.

316L stainless steel↗

Prediction of Dielectric Constant in Series of Polymers by Quantitative Structure-Property Relationship (QSPR)

This work is devoted to the investigation of dielectric permittivity which is influenced by electronic, ionic, and dipolar polarization mechanisms, contributing to the material’s capacity to store electrical energy. In this study, an extended dataset of 86 polymers was analyzed, and two quantitative structure–property relationship (QSPR) models were developed to predict dielectric permittivity. From an initial set of 1273 descriptors, the most relevant ones were selected using a genetic algorithm, and machine learning models were built using the Gradient Boosting Regressor (GBR). In contrast to Multiple Linear Regression (MLR)- and Partial Least Squares (PLS)-based models, the gradient boosting models excel in handling nonlinear relationships and multicollinearity, iteratively optimizing decision trees to improve accuracy without overfitting. The developed GBR models showed high R2 coefficients of 0.938 and 0.822, for the training and test sets, respectively. An Accumulated Local Effect (ALE) technique was applied to assess the relationship between the selected descriptors—eight for the GB_A model and six for the GB_B model, and their impact on target property. ALE analysis revealed that descriptors such as TDB09m had a strong positive effect on permittivity, while MLOGP2 showed a negative effect. These results highlight the effectiveness of the GBR approach in predicting the dielectric properties of polymers, offering improved accuracy and interpretability.

Ascencio-Medina, Estefania↗

Spoked wheels to deploy large surfaces in space-weight estimates for solar arrays

Extensible booms were used to deploy and support solar cell arrays of varying areas. Solar cell array systems were built with one or two booms to deploy and tension a blanket with attached cells and bussing. A segmented and hinged rim supported by spokes joined to a common hub is described. This structure can be compactly packaged and deployed.

Crawford, R. F.↗

Quasi-perfect FIFO: Synchronous or asynchronous with application in controller design for the UNICON laser memory

The first-in-first-out memory buffer (FIFO), is an elastic digital memory whose main application is in data buffering between devices operating at different rates. Data written into the top is moved autonomously down toward the bottom of the FIFO to the lowest unoccupied location, and data read from the bottom of the FIFO will cause data from the top to move autonomously down toward the bottom. The FIFO is available in MOS LSI asynchronous form with data rate in the 1 MHz region. The FIFO described yields a simple high-speed iterative implementation, either synchronous of asynchronous. Because of this simple iterative structure, the FIFO is expandable in both number of words and bits per word, and it is attractive from the viewpoint of integrated-circuit production. For the synchronous FIFO, a model was built and successfully used in the controller for the UNICON laser memory. For the asynchronous FIFO, a model was built and also successfully used in a high-performance magnetic tape controller.

Lim, R. S.↗

Hybrid scaled structural dynamic models and their use in damping prediction

Analytical and experimental techniques for the prediction and ground verification of the damped structural dynamics of space structures are developed. The options available for similarity-scaled model testing, including replica and multiple scale approaches, are reviewed. For the case when the distortion of potentially dissipative or nonlinear joints, which would be required in multiple-scale modeling, is impractical, a new type of modeling is introduced, which uses a hybrid of joints at replica scale and connecting elements at a modified multiple scale. The model design requirements for replica, multiple-scale, and hybrid models are developed, and the expected scaling of nonlinear dissipation in joints is derived. A damping prediction scheme is developed that relies on a finite element model of the undamped structure and measurements of the individual joint properties to predict the modal damping of the truss attributable to the joints. A hybrid-scaled model of a segment of the Space Station was built and dynamically tested. The predicted and measured truss damping compared favorably.

Crawley, Edward F.↗

Application of structured analysis to a telerobotic system

The analysis and evaluation of a multiple arm telerobotic research and demonstration system developed by the NASA Intelligent Systems Research Laboratory (ISRL) is described. Structured analysis techniques were used to develop a detailed requirements model of an existing telerobotic testbed. Performance models generated during this process were used to further evaluate the total system. A commercial CASE tool called Teamwork was used to carry out the structured analysis and development of the functional requirements model. A structured analysis and design process using the ISRL telerobotic system as a model is described. Evaluation of this system focused on the identification of bottlenecks in this implementation. The results demonstrate that the use of structured methods and analysis tools can give useful performance information early in a design cycle. This information can be used to ensure that the proposed system meets its design requirements before it is built.

Dashman, Eric↗

From Present Surveying to Future Prospecting of the Asteroid Belt

We have applied a future mission architecture, the Autonomous Nano-Technology Swarm (ANTS), to a proposed mission for in situ survey, or prospecting, of the asteroid belt, the Prospecting Asteroid Mission (PAM) as part of a NASA 2003 Revolutionary Aerospace Concept (RASC) study. ANTS architecture builds on and advances recent trends in robotics, artificial intelligence, and materials processing to minimize costs and maximize effectiveness of space operations. PAM and other applications have been proposed for the survey of inaccessible, high surface area populations of great interest from the standpoint of resources and/or solar system origin. The ANTS architecture is inspired by the success of social insect colonies, a success based on the division of labor within the colonies in two key ways: 1) within their specialties, individual specialists generally outperform generalists, and 2) with sufficiently efficient social interaction and coordination, the group of specialists generally outperforms the group of generalists. Thus systems designed as ANTS are built from potentially very large numbers of highly autonomous, yet socially interactive, elements. The architecture is self-similar in that elements and sub-elements of the system may also be recursively structured as ANTS on scales ranging from microscopic to interplanetary distances. Here, we analyze requirements for the mission application at the low gravity target end of the spectrum, the Prospecting Asteroid Mission (PAM), and for specialized autonomous operations which would support this mission. ANTS as applied to PAM involves the activities of hundreds of individual specialist 'sciencecraft'. Most of them, called Workers, carry and operate eight to nine different scientific instruments, as listed in the table, including spectrometers, ranging and radio science devices, and imagers. The remaining specialists, Messenger/Rulers, provide communication and coordination functions among specialists operating autonomously as individuals, team members, and subswarms.

Clark, P. E.↗

Earthquake Testing

During NASA's Apollo program, it was necessary to subject the mammoth Saturn V launch vehicle to extremely forceful vibrations to assure the moonbooster's structural integrity in flight. Marshall Space Flight Center assigned vibration testing to a contractor, the Scientific Services and Systems Group of Wyle Laboratories, Norco, California. Wyle-3S, as the group is known, built a large facility at Huntsville, Alabama, and equipped it with an enormously forceful shock and vibration system to simulate the liftoff stresses the Saturn V would encounter. Saturn V is no longer in service, but Wyle-3S has found spinoff utility for its vibration facility. It is now being used to simulate earthquake effects on various kinds of equipment, principally equipment intended for use in nuclear power generation. Government regulations require that such equipment demonstrate its ability to survive earthquake conditions. In upper left photo, Wyle3S is preparing to conduct an earthquake test on a 25ton diesel generator built by Atlas Polar Company, Ltd., Toronto, Canada, for emergency use in a Canadian nuclear power plant. Being readied for test in the lower left photo is a large circuit breaker to be used by Duke Power Company, Charlotte, North Carolina. Electro-hydraulic and electro-dynamic shakers in and around the pit simulate earthquake forces.

Source record↗

Relationship of Powder Feedstock Variability to Microstructure and Defects in Selective Laser Melted Alloy 718

Powder-bed additive manufacturing processes use fine powders to build parts layer by layer. For selective laser melted (SLM) Alloy 718, the powders that are available off-the-shelf are in the 10-45 or 15-45 micron size range. A comprehensive investigation of sixteen powders from these typical ranges and two off-nominal-sized powders is underway to gain insight into the impact of feedstock on processing, durability and performance of 718 SLM space-flight hardware. This talk emphasizes an aspect of this work: the impact of powder variability on the microstructure and defects observed in the as-fabricated and full heated material, where lab-scale components were built using vendor recommended parameters. These typical powders exhibit variation in composition, percentage of fines, roughness, morphology and particle size distribution. How these differences relate to the melt-pool size, porosity, grain structure, precipitate distributions, and inclusion content will be presented and discussed in context of build quality and powder acceptance.

Characterization↗

Modal Test and Analysis Correlation of Wind Tunnel Blades for the National Transonic Facility

NASA has a significant maintenance challenge with the aging wind tunnel infrastructure across the agency . Wind tunnel blades, such as the ones in the National Transonic Facility at NASA Langley Research Center, have been subjected to damage from impacts and fatigue. Accurate analytical models of these blades are necessary to either recertify replacement blades to be built or for redesign of these blades. In this paper an upgraded finite element model of these wind tunnel blades with the capability of representing damage is presented. An eigenvalue analysis of the structural model is performed, and the boundary conditions are adjusted to simulate the natural frequencies obtained by experimental testing of a set of twenty five blades in 1992. Additional numerical studies of the effect of delamination damage on the natural frequencies of the blade are conducted using the tuned finite element model.

wind tunnel↗

Modal Test and Analysis Correlation of Wind Tunnel Blades for the National Transonic Facility

NASA has a significant maintenance challenge with the aging wind tunnel infrastructure across the agency . Wind tunnel blades, such as the ones in the National Transonic Facility at NASA Langley Research Center, have been subjected to damage from impacts and fatigue. Accurate analytical models of these blades are necessary to either recertify replacement blades to be built or for redesign of these blades. In this paper an upgraded finite element model of these wind tunnel blades with the capability of representing damage is presented. An eigenvalue analysis of the structural model is performed, and the boundary conditions are adjusted to simulate the natural frequencies obtained by experimental testing of a set of twenty five blades in 1992. Additional numerical studies of the effect of delamination damage on the natural frequencies of the blade are conducted using the tuned finite element model.

wind tunnel↗

Personalized Infrastructure: Leveraging Behavioral Strategies for Future Mobility

For decades, the transportation system has been built to position the personal automobile at the pinnacle of mobility options. This prominence is strongly reflected in individual and population behaviors, and supported by coevolved transportation policy, social norms, funding, and physical structures. Such has been the status quo for the living memory of the U.S. population. However, with the advent of emergent, technologically driven mobility options, the transportation system is in an era of rapid and disruptive change. No longer is transportation infrastructure an externality predominantly composed of physical elements; it is also now a personalized interface carried in the pockets of the majority of the population. Perceptions of personal mobility are evolving, in large part because of the proliferation of smartphone technology and the related Internet of Things (IoT), which will become increasingly essential within future transportation systems. With the emergence of personalized mobility infrastructure, many intervention approaches to influence transportation behavior do not adequately acknowledge the complexity of the social/digital environment within which transportation decisions are made. Transportation decisions are influenced by multiple facets, including costs and benefits in time and money, but also by sociocultural elements shaped by social norms and diffusion of ideas. Understanding of factors that lead to transportation behaviors can help to identify incentives and leverage points whereby alternative choices may be most accepted by individuals, and which, if well coordinated, may lead to improved transportation energy outcomes. How can change be initiated to shift away from the transportation status quo? Is it possible to use technologically delivered incentives to produce meaningful changes in transportation behavior? What types of incentives and at what perceived value is necessary to induce changes in behavior? As transportation agencies look toward an ever more complex mobility landscape, and with a quickly growing population, we look for answers to these questions as the core of developing strategies for the future of transportation. Using available data from emergent modes, and experiments conducted as part of an Advanced Research Projects Agency - Energy (ARPA-E) Traveler Response Architecture using Novel Signaling for Network Efficiency in Transportation (TRANSNET) project, we look at how the sharing economy and transportation mobility services have begun to radically alter transportation behavior, while operating in parallel with traditional transportation infrastructure. Emerging modes and practices are affecting car dependence and enabling multimodality. We weigh influences on travel behaviors, identify decision breakpoints where inelastic behavior becomes elastic, incentives, and societal leverage points.

25 ENERGY STORAGE↗

ORNL Evaluation of Electrabel Safety Cases for Doel 3 / Tihange 2: Final Report

Oak Ridge National Laboratory (ORNL) performed a detailed technical review of the 2015 Electrabel (EBL) Safety Cases prepared for the Belgium reactor pressure vessels (RPVs) at Doel 3 and Tihange 2 (D3/T2). The Federal Agency for Nuclear Control (FANC) in Belgium commissioned ORNL to provide a thorough assessment of the existing safety margins against cracking of the RPVs due to the presence of almost laminar flaws found in each RPV. Initial efforts focused on surveying relevant literature that provided necessary background knowledge on the issues related to the quasilaminar flaws observed in D3/T2 reactors. Next, ORNL proceeded to develop an independent quantitative assessment of the entire flaw population in the two Belgian reactors according to the American Society of Mechanical Engineers (ASME) Boiler and Pressure Vessel Code, Section XI, Appendix G, Fracture Toughness Criteria for Protection Against Failure, New York (1992 and 2004). That screening assessment of all EBL-characterized flaws in D3/T2 used ORNL tools, methodologies, and the ASME Code Case N-848, Alternative Characterization Rules for QuasiLaminar Flaws . Results and conclusions from the ORNL flaw acceptance assessments of D3/T2 were compared with those from the 2015 EBL Safety Cases. Specific findings of the ORNL evaluation of that part of the EBL structural integrity assessment focusing on stability of the flaw population subjected to primary design transients include the following: ORNL s analysis results were similar to those of EBL in that very few characterized flaws were found not compliant with the ASME (1992) acceptance criterion. ORNL s application of the more recent ASME Section XI (2004) produced only four noncompliant flaws, all due to LOCAs. The finding of a greater number of non-compliant flaws in the EBL screening assessment is due principally to a significantly more restrictive (conservative) criterion for flaw size acceptance used by EBL. ORNL s screening assessment results (obtained using an analysis methodology different from that of EBL) are interpreted herein as confirming the EBL screening results for D3/T2. ORNL s independent refined analysis demonstrated the EBL-characterized flaw 1660, which is non-compliant in the ORNL and EBL screening assessment, is rendered compliant when modeled as a more realistic individual quasi-laminar flaw using a 3-D XFEM analysis approach. ORNL s and EBL s refined analyses are in good agreement for the flaw 1660 close to the clad/base metal interface; ORNL is not persuaded that repeating this exercise for more than one non-compliant flaw is necessary to accept the EBL conclusions derived from the aggregate of EBL refined analysis results. ORNL General Conclusions Regarding the Structural Integrity Assessment (SIA) Conducted by EBL for D3/T2 Based on comparative evaluations of ORNL and EBL SIA analyses and on consideration of other results, ORNL is in agreement with the general conclusions reported by Electrabel in their RPV D3/T2 Technical Summary Note of April 14, 2015: More than 99 percent of flaws in D3/T2 meet the defined screening criterion, rendering them benign with respect to initiation in the event of a design transient. Refined analyses of non-compliant flaws from the screening assessment indicate that only 11 of the 16196 detected flaws have a critical reference-temperature material index (designated RTNDT) that implies the possibility of the initiation of cleavage fracture at some future time. For those 11 2 flaws, the calculated margin in RTNDT (a measure of acceptable embrittlement relative to end-ofservice-life conditions) is significant, being greater than 80 C. Fatigue crack growth is not a concern in the flaw-acceptability analyses. Primary stress re-evaluation confirms that the collapse pressure is more than 1.5 times the design pressure in the presence of defects detected in D3/T2. Sufficient conservatisms are built into the input data and into the different steps of the SIA; in some cases, those conservatisms are quantified and imply that additional margins exist in the SIA. Taken as a whole, the foregoing results and conclusions confirm the structural integrity of Doel 3 and Tihange 2 under all design transients with ample margin in the presence of the 16196 detected flaws.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

High pressure and time resolved studies of optical properties of n-type doped GaN/AlN multi-quantum wells: Experimental and theoretical analysis

High-pressure and time-resolved studies of the optical emission from n-type doped GaN/AlN multi-quantum-wells (MQWs) with various well thicknesses are analysed in comparison with ab initio calculations of the electronic (band structure, density of states) and optical (emission energies and their pressure derivatives, oscillator strength) properties. The optical properties of GaN/AlN MQWs are strongly affected by quantum confinement and polarization-induced electric fields. Thus, the photoluminescence (PL) peak energy decreases by over 1 eV with quantum well (QW) thicknesses increasing from 1 to 6 nm. Furthermore, the respective PL decay times increased from about 1 ns up to 10 μs, due to the strong built-in electric field. It was also shown that the band gap pressure coefficients are significantly reduced in MQWs as compared to bulk AlN and GaN crystals. Such coefficients are strongly dependent on the geometric factors such as the thickness of the wells and barriers. The transition energies, their oscillator strength, and pressure dependence are modeled for tetragonally strained structures of the same geometry using a full tensorial representation of the strain in the MQWs under external pressure. These MQWs were simulated directly using density functional theory calculations, taking into account two different systems: the semi-insulating QWs and the n-doped QWs with the same charge density as in the experimental samples. Such an approach allowed an assessment of the impact of n-type doping on optical properties of GaN/AlN MQWs. We find a good agreement between these two approaches and between theory and experimental results. We can therefore confirm that the nonlinear effects induced by the tetragonal strain related to the lattice mismatch between the substrates and the polar MQWs are responsible for the drastic decrease of the pressure coefficients observed experimentally.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Manufacturing Challenges and Benefits when Scaling the HIAD Stacked-Torus Aeroshell to a 15m Class System

Over a decade of work has been conducted in the development of NASA's Hypersonic Inflatable Aerodynamic Decelerator (HIAD) deployable aeroshell technology. This effort has included multiple ground test campaigns and flight tests culminating in the HIAD project's second generation (Gen-2) aeroshell system. The HIAD project team has developed, fabricated, and tested stacked-torus inflatable structures (IS) with flexible thermal protection systems (F-TPS) ranging in diameters from 3-6m, with cone angles of 60 and 70 deg. To meet NASA and commercial near term objectives, the HIAD team must scale the current technology up to 12-15m in diameter. The HIAD project's experience in scaling the technology has reached a critical juncture. Growing from a 6m to a 15m class system will introduce many new structural and logistical challenges to an already complicated manufacturing process. Although the general architecture and key aspects of the HIAD design scale well to larger vehicles, details of the technology will need to be reevaluated and possibly redesigned for use in a 15m-class HIAD system. These include: layout and size of the structural webbing that transfers load throughout the IS, inflatable gas barrier design, torus diameter and braid construction, internal pressure and inflation line routing, adhesives used for coating and bonding, and F-TPS gore design and seam fabrication. The logistics of fabricating and testing the IS and the F-TPS also become more challenging with increased scale. Compared to the 6m aeroshell (the largest HIAD built to date), a 12m aeroshell has four times the cross-sectional area, and a 15m one has over six times the area. This means that fabrication and test procedures will need to be reexamined to account for the sheer size and weight of the aeroshell components. This will affect a variety of steps in the manufacturing process, such as: stacking the tori during assembly, stitching the structural webbing, initial inflation of tori, and stitching of F-TPS gores. Additionally, new approaches and hardware will be required for handling and ground testing of both individual tori and the fully assembled HIADs. There are also noteworthy benefits of scaling up the HIAD aeroshell to 15m-class system. Two complications in working with handmade textiles structures are the non-linearity of the materials and the role of human accuracy during fabrication. Larger, more capable, HIAD structures should see much larger operational loads, potentially bringing the structural response of the materials out of the non-linear regime and into the preferred linear response range. Also, making the reasonable assumption that the magnitude of fabrication accuracy remains constant as the structures grow, the relative effect of fabrication errors should decrease as a percentage of the textile component size. Combined, these two effects improve the predictive capability and the uniformity of the structural response for a 12-15m class HIAD. In this paper, the challenges and associated mitigation plans related to scaling up the HIAD stacked-torus aeroshell to a 15m class system will be discussed. In addition, the benefits of enlarging the structure will be further explored.

Decellerators↗

Gating interactions steer loop conformational changes in the active site of the L1 metallo-β-lactamase

β-Lactam antibiotics are the most important and widely used antibacterial agents across the world. However, the widespread dissemination of β-lactamases among pathogenic bacteria limits the efficacy of β-lactam antibiotics. This has created a major public health crisis. The use of β-lactamase inhibitors has proven useful in restoring the activity of β-lactam antibiotics, yet, effective clinically approved inhibitors against class B metallo-β-lactamases are not available. L1, a class B3 enzyme expressed by Stenotrophomonas maltophilia , is a significant contributor to the β-lactam resistance displayed by this opportunistic pathogen. Structurally, L1 is a tetramer with two elongated loops, α3-β7 and β12-α5, present around the active site of each monomer. Residues in these two loops influence substrate/inhibitor binding. To study how the conformational changes of the elongated loops affect the active site in each monomer, enhanced sampling molecular dynamics simulations were performed, Markov State Models were built, and convolutional variational autoencoder-based deep learning was applied. The key identified residues (D150a, H151, P225, Y227, and R236) were mutated and the activity of the generated L1 variants was evaluated in cell-based experiments. The results demonstrate that there are extremely significant gating interactions between α3-β7 and β12-α5 loops. Taken together, the gating interactions with the conformational changes of the key residues play an important role in the structural remodeling of the active site. These observations offer insights into the potential for novel drug development exploiting these gating interactions.

59 BASIC BIOLOGICAL SCIENCES↗