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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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170 records · Page 10

Dynamics and lipid membrane coupling of the RAS-RAF complex revealed via multiscale simulations

To gain molecular and mechanistic insights into initiation of the RAS-RAF signaling cascade, we developed and used a combination of multiscale simulation and experimental approaches. The influence and impact of the membrane on RAS and RAF proteins is a factor we are just beginning to understand and appreciate in more detail. Molecular simulation is an ideal methodology to further study this complicated relationship between the membrane and associated proteins. Our previous work using Multiscale Machine-learned Modeling Infrastructure investigated different lipid compositions solely around the KRAS4b protein and the interplay between protein behavior and these membrane environments. Multiscale Machine-learned Modeling Infrastructure uses machine learning to couple adjacent simulation scales and has been efficiently scaled across some of the world’s largest high-performance computers. Recently, we have expanded this multiresolution framework to include the all-atom simulation scale and to incorporate the RAF RBDCRD domains. Here, we present the overall analysis results from this new simulation campaign comprising a mixture of RAS and RAF RBDCRD proteins. Approximately 35,000 coarse-grained and 10,000 all-atom molecular dynamics simulations were completed, sampled from a variety of protein/lipid composition configurations that were generated from a micron-scale continuum simulation containing hundreds of copies of the proteins. Our studies suggest that orientations of the RAS-RBDCRD complex on the membrane occupy distinct configurational states, and the spatial patterns of lipid arrangements around these different protein states are unique to each state. The extent and size of lipid “fingerprints” imposed on the membrane by the RAS-RBDCRD protein complex are significantly larger than observed for just the RAS protein on its own. These protein complexes strongly associate, but we do not observe statistically significant preferred protein-protein orientations. These observations indicate that spatial colocalization of RAS-RBDCRD proteins in the same vicinity may be assisted by specific membrane environments, acting to increase the probability of signaling complex formation.

Carpenter, Timothy S. [Lawrence Livermore National↗

Discovery of a Stripe Phase in an Elemental Solid

Translational symmetry breaking is foundational to condensed matter physics because it is associated with crystal formation. At much lower energy scales, the breaking of crystalline translational symmetry can be driven by electronic, rather than ionic, degrees of freedom and may give rise to stripe order, a unidirectional ordered state. Such symmetry breaking has been seen in two-dimensional and strongly correlated systems. Here, for the first time, we report the observation of stripe order in an elemental solid, tellurium. Through topographic and spectroscopic imaging, we discover a commensurate 4 × 1 stripe phase. Surprisingly, this exotic order is so robust that it survives close to room temperature. Notably, our diffraction experiments confirm the bulk nature of the stripe order, showing the minuteness of potential lattice distortion associated with the order. In conclusion, our discovery of the stripe order in tellurium opens new windows to understanding the spontaneous symmetry breaking in elemental solids.

charge order↗

Electric Sail Design Sensitivities

Electric Sails (E-Sails) are a promising propulsion technology that seek to enable high characteristic propellentless acceleration for spacecraft to reach distant and/or difficult to reach orbits such as rapid transit to heliopause. The E-Sail system exchanges momentum by using positively charged electrostatic tethers to repel solar wind photons to push it through space. This concept was first theorized by Pekka Janhunen in 2004 with further developments occurring including a NASA Innovative Advanced Concepts Phase 1 and Phase 2 hosted out of NASA’s Marshall Space Flight Center (MSFC). These developments led to further maturation of the overall system, and this paper is designed to help identify different design sensitivities of an integrated Electric Sail system. To approach this, a small team at MSFC took an in-house developed three degrees of freedom (3DoF) simulation tool and a trajectory modelling tool to look at different design parameters and to determine a potential ideal E-Sail configuration. An E-Sail system has different design architectures including a barbell design, hub and spoke design, and a potential hybrid solution. The barbell design features two equally massed satellites that spin around a central point in the tether system. The hub and spoke design features a large central spacecraft with small end spacecraft to aid in formation control of the overall E-Sail system. Leveraging elements from both the hub and spoke, and barbell design, a hybrid option exists where one could have a larger central mass and one or two tethers extended to a smaller end mass [2]. In summary, the hub and spoke design is the ideal configuration for E-Sail with tethers spanning kilometers to achieve the designed design characteristic acceleration of at least one mm/s2 with this architecture being the focus of this study. Different key design parameters were varied as part of this study. These parameters include the total number of tethers, the length of the tethers, spin rate, relative spacecraft mass, tether voltage, inertia per tether, and impact of slew rate changes. These results started from an internal MSFC technology demonstration mission design and then the parameters were varied with engineering judgement to ensure that the results were consistent with expected results. These were varied in the MSFC 3DoF tool and compared to baseline results to generate a candidate ideal E-Sail design system. These results were then used to help inform the mission analysis design for the system. The 3DoF trajectory optimization was performed in the Astrodynamics and Space Science Enabling Toolbox (ASSET) and utilized collocation optimization of control vector pointing with the objective function being transfer duration. A representative model of the E-Sail force was derived as a function of the Sun-pointing vector direction. This model was initialized with a zero Sun Incidence Angle (SIA) trajectory for the initial guess generation, then with a portion of the mission optimized SIA time history for fast outbound transfers. After the trajectory is hyperbolic relative to a heliocentric frame, the SIA is maintained at 0 degrees except for any needed trajectory correction maneuvers. This trajectory optimization looked at different characteristic acceleration values to analyze the impact it had on mission performance. As a result of this study, the team can best inform mission designers and technology development efforts to mature the E-Sail system. This study will allow mission designers to have defined rules-of-thumb to design an E-Sail system to meet desired mission needs as well as providing several sample mission profiles. These design drivers will inform maturation efforts on which design requirements to consider for an integrated E-Sail design.

E-Sail↗

New Features of the NEQAIR Radiation Code

The longest-lived code for predicting shock layer radiation, NEQAIR, is now in its 5th decade of service. Substantial changes to the code have been made over the previous decade, the most recent report of which was at the 5th Workshop on Radiation in High Temperature Gases in 2014, for the version referred to as NEQAIR14. This paper will review some of the improvements made to the NEQAIR code since then, which is now at v15.2. Some of these features are discussed briefly below. NEQAIR15 and subsequent versions have enabled parallel evaluation of multiple lines of sight. This is accomplished by utilizing the HDF5 file format and placing multiple lines into a single file, LOS.h5, which is used for both input and output. This approach enables straightforward parallel execution both over the number of lines of sight and the number of points per line. For large problems, runtime reduces linearly with the number of nodes deployed since each line is processed independently by a subset of MPI ranks. Three applications of the multi-line solver are discussed. The first has to do with performing loosely coupled radiation-flowfield solutions. In this case the computed absorption and emission coefficients are used to evaluate the total energy absorbed or emitted at each point, allowing evaluation of the volumetric source term in the flowfield. The second computation is for obtaining heat flux from nonuniform flows, which require integration over spherical co-ordinates. These are of particular interest for evaluating radiation on the vehicle backshell. This 3D option improves the angular integration scheme and allows adaptive line selection that together reduce the number of lines required by about an order of magnitude. The final application is for remote observation, which is essentially the 3D integration problem over a small solid angle. For all three of these computations, data can be stored in the HDF5 file which allows a NEQAIR run to be restarted when it times out, or to add atmospheric absorption or instrument scan functions. An additional level of parallelism is enabled in NEQAIR15.2 using GPU routines. The GPU parallelism has realized up to 8x speed-up when running on a single core but diminishes as CPU parallelism is increased. For running multi-line simulations, it may be easier to reserve a large number of CPU nodes than to obtain the number of GPU nodes required for similar performance. A GUI, known as NEQTPY, allows for reading and creating input files, running NEQAIR, and displaying results. A significant feature of NEQTPY is the ability to perform spectral fits to data. The fits can operate on a single line spectrum (radiance vs. wavelength) or a 3D input file with multiple columns of data. Other new features include improved constants, additional species, more detailed non-Boltzmann modelling, advanced user controls, the ability to read and calculate spectra from HITRAN datafiles, photodissociation and photoionization cross-sections. A “fast” automatic grid option may reduce the size and time of spectral calculations while still maintaining good accuracy for total heat flux.

Brett A Cruden↗

Structural Phase Transitions in the van der Waals Ferromagnets Fe x Pd y Te 2

Two-dimensional van der Waals (vdW) magnets are attracting significant attention, both as platforms for studying fundamental magnetic interactions and for the exciting possibility of utilizing them as building blocks in devices and heterostructures, which may lead to new physical phenomena and functionalities. Here, we provide a detailed study of the crystal structure and physical properties of the recently discovered vdW ferromagnet FePd 2 Te 2 . We find this compound has a relatively wide width of formation, and grow single crystals with compositions Fe x Pd y Te 2 where x ranges from 0.9 to 1.1 and y from 1.8 to 2.5, respectively. Temperature-dependent X-ray diffraction and transport measurements reveal that a first-order structural transition occurs in the range of T = 360–420 K, where the critical temperature, modulation wave vector, and corresponding room-temperature crystal structures all depend on chemical composition. Above the transition, the compounds with Pd fraction y > 2 adopt a disordered derivative of the tetragonal FeTe structure, with the Fe layer showing mixed Fe/Pd occupancy and the extra Pd atoms partially occupying interstitial sites. Below 370 K, the structure is incommensurately modulated, likely associated with the complex ordering of Pd/Fe atoms in the metal layers or the interstitial Pd in the vdW gaps. For y < 2, the composition Fe 1.1 Pd 1.8 Te 2 has monoclinic symmetry at room temperature that is consistent with the reported structure of FePd 2 Te 2 . This phase undergoes a structural transition at 420 K for which the high temperature structure is yet to be determined; however, based on the similarities with the y > 2 compounds, we speculate that its T > 420 K structure is also tetragonal. Importantly, the high temperature, symmetry-breaking structural transition observed here provides a likely explanation for the origin of the structural domains previously observed in FePd 2 Te 2 . All compounds investigated in the Fe x Pd y Te 2 series show metallic behavior, with magnetic characterization indicating that they are easy-plane, hard, ferromagnets with T C spanning 98–180 K. Both the critical temperature for the structural transition and the Curie temperature are moderately suppressed with increasing Pd fraction y and corresponding decreasing Fe fraction x, indicating that synthetic control over x and y paves way for the further exploration of these compounds.

crystal structure↗

Enabling Industrial Re-Use of Large-Format Additive Manufacturing Molding and Tooling

Large-format additive manufacturing (LFAM) is an enabling manufacturing technology capable of producing large parts with highly complex geometries for a wide variety of applications, including automotive, infrastructure/construction, and aerospace mold and tooling. In the past decade, the LFAM industry has seen widespread use of bio-based, glass, and/or carbon fiber reinforced thermoplastic composites which, when printed, serve as a lower-cost alternative to metallic parts. One of the highest-volume materials utilized by the industry is carbon fiber (CF)-filled polycarbonate (PC), which in out-of-autoclave applications can achieve comparable mechanical performance to metal at a significantly lower cost. Previous work has shown that if this material is recovered at various points throughout the manufacturing process for both the lab and pilot scale, it can be mechanically recycled with minimal impacts on the functional performance and printability of the material while significantly reducing the feedstock costs. End-of-life (EOL) CF-PC components were processed through industrial shredding, melt compounding, and LFAM equipment, followed by evaluation of the second-life material properties. Experimental assessments included quantitative analysis of fiber length attrition, polymer molecular weight degradation using gel permeation chromatography (GPC), density changes via pycnometry, thermal performance using dynamic mechanical analysis (DMA), and mechanical performance (tensile properties) in both the X- and Z-directions. Results demonstrated a 24.6% reduction in average fiber length compared to virgin prints, accompanied by a 21% decrease in X-direction tensile strength and a 39% reduction in tensile modulus. Despite these reductions, Z-direction tensile modulus improved by 4%, density increased by 6.8%, and heat deflection temperature (HDT) under high stress retained over 97% of its original value. These findings underscore the potential for integrating mechanically recycled CF-PC into industrial LFAM applications while highlighting the need for technological innovations to mitigate fiber degradation and enhance material performance for broader adoption. This critical step toward circular material practices in LFAM offers a pathway to reducing feedstock costs and environmental impact while maintaining functional performance in industrial applications.

additive manufacturing↗

Reliability and Maintainability Analysis for the Amine Swingbed Carbon Dioxide Removal System

I have performed a reliability & maintainability analysis for the Amine Swingbed payload system. The Amine Swingbed is a carbon dioxide removal technology that has gone through 2,400 hours of International Space Station on-orbit use between 2013 and 2016. While the Amine Swingbed is currently an experimental payload system, the Amine Swingbed may be converted to system hardware. If the Amine Swingbed becomes system hardware, it will supplement the Carbon Dioxide Removal Assembly (CDRA) as the primary CO2 removal technology on the International Space Station. NASA is also considering using the Amine Swingbed as the primary carbon dioxide removal technology for future extravehicular mobility units and for the Orion, which will be used for the Asteroid Redirect and Journey to Mars missions. The qualitative component of the reliability and maintainability analysis is a Failure Modes and Effects Analysis (FMEA). In the FMEA, I have investigated how individual components in the Amine Swingbed may fail, and what the worst case scenario is should a failure occur. The significant failure effects are the loss of ability to remove carbon dioxide, the formation of ammonia due to chemical degradation of the amine, and loss of atmosphere because the Amine Swingbed uses the vacuum of space to regenerate the Amine Swingbed. In the quantitative component of the reliability and maintainability analysis, I have assumed a constant failure rate for both electronic and nonelectronic parts. Using this data, I have created a Poisson distribution to predict the failure rate of the Amine Swingbed as a whole. I have determined a mean time to failure for the Amine Swingbed to be approximately 1,400 hours. The observed mean time to failure for the system is between 600 and 1,200 hours. This range includes initial testing of the Amine Swingbed, as well as software faults that are understood to be non-critical. If many of the commercial parts were switched to military-grade parts, the expected mean time to failure would be 2,300 hours. Both calculated mean times to failure for the Amine Swingbed use conservative failure rate models. The observed mean time to failure for CDRA is 2,500 hours. Working on this project and for NASA in general has helped me gain insight into current aeronautics missions, reliability engineering, circuit analysis, and different cultures. Prior my internship, I did not have a lot knowledge about the work being performed at NASA. As a chemical engineer, I had not really considered working for NASA as a career path. By engaging in interactions with civil servants, contractors, and other interns, I have learned a great deal about modern challenges that NASA is addressing. My work has helped me develop a knowledge base in safety and reliability that would be difficult to find elsewhere. Prior to this internship, I had not thought about reliability engineering. Now, I have gained a skillset in performing reliability analyses, and understanding the inner workings of a large mechanical system. I have also gained experience in understanding how electrical systems work while I was analyzing the electrical components of the Amine Swingbed. I did not expect to be exposed to as many different cultures as I have while working at NASA. I am referring to both within NASA and the Houston area. NASA employs individuals with a broad range of backgrounds. It has been great to learn from individuals who have highly diverse experiences and outlooks on the world. In the Houston area, I have come across individuals from different parts of the world. Interacting with such a high number of individuals with significantly different backgrounds has helped me to grow as a person in ways that I did not expect. My time at NASA has opened a window into the field of aeronautics. After earning a bachelor's degree in chemical engineering, I plan to go to graduate school for a PhD in engineering. Prior to coming to NASA, I was not aware of the graduate Pathways program. I intend to apply for the graduate Pathways program as positions are opened up. I would like to pursue future opportunities with NASA, especially as my engineering career progresses.

Dunbar, Tyler↗

Intrinsic and environmental drivers of pairwise cohesion in wild Canis social groups

Animals within social groups respond to costs and benefits of sociality by adjusting the proportion of time they spend in close proximity to other individuals in the group (cohesion). Variation in cohesion between individuals, in turn, shapes important group-level processes such as subgroup formation and fission–fusion dynamics. Although critical to animal sociality, a comprehensive understanding of the factors influencing cohesion remains a gap in our knowledge of cooperative behavior in animals. We tracked 574 individuals from six species within the genus Canis in 15 countries on four continents with GPS telemetry to estimate the time that pairs of individuals within social groups spent in close proximity and test hypotheses regarding drivers of cohesion. Pairs of social canids (Canis spp.) varied widely in the proportion of time they spent together (5%–100%) during seasonal monitoring periods relative to both intrinsic characteristics and environmental conditions. The majority of our data came from three species of wolves (gray wolves, eastern wolves, and red wolves) and coyotes. For these species, cohesion within social groups was greatest between breeding pairs and varied seasonally as the nature of cooperative activities changed relative to annual life history patterns. Across species, wolves were more cohesive than coyotes. For wolves, pairs were less cohesive in larger groups, and when suitable, small prey was present reflecting the constraints of food resources and intragroup competition on social associations. Pair cohesion in wolves declined with increased anthropogenic modification of the landscape and greater climatic variability, underscoring challenges for conserving social top predators in a changing world. We show that pairwise cohesion in social groups varies strongly both within and across Canis species, as individuals respond to changing ecological context defined by resources, competition, and anthropogenic disturbance. Our work highlights that cohesion is a highly plastic component of animal sociality that holds significant promise for elucidating ecological and evolutionary mechanisms underlying cooperative behavior.

59 BASIC BIOLOGICAL SCIENCES↗