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At least 991 records · Page 55

Pilot Testing of a Modular Oxygen Production System Using Oxygen Binding Adsorbents (Final Report)

In this project, RTI and Air Liquide have focused on the development of innovative oxygen separation materials and technologies based on reversibly binding of oxygen to enable smaller and cheaper air separations. In alignment with that object the team has had multiple achievements to advance the technology including: Synthesized and characterized novel M-CoSalen (RTIO2Sorb-1) material which showed a dynamic oxygen adsorption capacity in excess of 1wt%. Developed synthesis routes for RTIO2Sorb-1 with commercially relevant techniques and produced batches of 0.25kg and over 4 kg of total synthesis. Synthesized and characterized extrudate forms of the RTIO2Sorb-1 with relevant crush strength and maintained dynamic oxygen adsorption capacity in near 1wt%. Developed techniques for forming structured beds in fiber shapes with conventional materials. Developed a model for O 2 sorption processes to analyze various bed configurations and cycle parameters. Studied classic O 2 solid sorbents reported in the literature to learn oxygen binding mechanisms. Design a 10 kg/day O 2 VPSA pilot system with 2 or 4-bed operation. Completed a techno-economic analysis based on the experimental results and modeling. The overall objective of the project was to design, fabricate, and test a modular O 2 production system and perform a techno-economic analysis (TEA) after testing to determine the cost-benefit of the advanced modular air separation system. The goals of this technology development project were to achieve a bed-size factor (BSF) of less than 600 lb-adsorbent/TPD O 2 (ton/day O 2 ) (as compared with the state-of-the-art BSF of 850), and O 2 -purity greater than 95% at a cost that is projected to be equivalent or lower than the current state of the art (SOTA), commercially available large-scale cryogenic air separation systems. To achieve these goals and objective, the project team executed on (1) oxygen binding adsorbent optimization and scale up, (2) adsorbent material formation process studies to form the adsorbent material into structured beds for rapid pressure swing adsorption (PSA) cycles with low pressure drop, fast mass transfer, and low attrition, (3) cycle development studies to optimize the PSA process, and (4) develop simulation tools for rapid cycle modeling and numerical evaluation/optimization.

20 FOSSIL-FUELED POWER PLANTS↗

Optical and photoelectric properties of surface barrier diodes based on n- Hg3In2Te6 crystals

The high radiation resistance of Hg3In2Te6 (MIT) single crystals to large doses of ionizing radiation makes devices quite attractive. Such a feature of the crystal structure has not only important advantages, but also causes serious technological difficulties in doping and controlling the specific resistance within the required limits and type of conductivity of single crystals. These technological difficulties create serious problems when creating structures with a potential barrier, especially with a p-n junction. At the moment, there are no publications on the creation of a p-n junction based on MIT. The only alternative is to create a potential barrier such as a Schottky diode or a metal-dielectric-semiconductor structure. This limits the use of MIT to produce, for example, rectifier diodes that can operate at relatively high reverse bias voltages. The typical resistivity of single crystals of MIT of n-type conductivity, which are used for the manufacture of diodes and photodiodes, is approximately equal to ρ≈103-104 Ω×cm. Such a specific resistance leads to a relatively large resistance of the neutral part of the single crystal, which in turn limits the direct currents of the rectifier diodes and significantly limits an important parameter of photodiodes - the dynamic range of the watt-ampere characteristic. This problem arises from the relatively high series resistance of the substrate. For rectifier diodes, this relatively large series resistance leads to a significant forward bias voltage drop, which reduces both the rectification factor and the amount of rectified current. We have already created diodes and photodiodes on Cr/MIT/Cr single crystals with a specific resistance of ρ≈103-104 Ω×cm. The diodes had relatively small dark currents but had the disadvantage of a relatively large specific resistance of the substrate, which we have already discussed above [1,2,3].

Sklyarchuk, V.↗

Modeling and Analysis of Wind Turbine Wake Vortex Evolution Due to Time-Constant Spatial Variations in Atmospheric Flow

Modern utility-scale wind turbines are evolving toward larger, lighter, and more flexible designs to meet the growing demand for renewable energy while minimizing logistical costs. However, these advancements in lightweight design result in heightened aeroelastic sensitivity, leading to complex interactions which affect the rotor’s capacity to withstand aerodynamic loading and the cascading effects that manifest in the wake’s vortex-structure evolution under variable atmospheric conditions. In this paper, we analyze the influence of stream-wise fluctuating atmospheric flow conditions on wind turbines with large, flexible rotors through simulations of the National Rotor Testbed (NRT) turbine, located at Sandia National Labs’ Scaled Wind Farm Technology (SWiFT) facility in Lubbock, Texas. The Common Ordinary Differential Equation Framework (CODEF) modeling suite is used to simulate wind turbine aeroelastic oscillatory behavior and wind farm vortex–wake interactions for a range of conditions with spatially variant atmospheric flow. CODEF solutions for turbine operation in wind conditions featuring only one parameter fluctuation are compared to wind conditions with several wind parameter variations in combination. By isolating individual inflow variations and comparing them to multi-parameter scenarios, we determine the contributions of each atmospheric factor to rotor dynamics, wake evolution, and downstream wind farm interactions. The purpose of this paper is to analyze the effects of spatial variations in atmospheric flow on the topological evolution of wind turbine vortex wakes, which constitutes a gap in the current understanding of wind turbine wake dynamics. The insights gained from this study are particularly valuable for the development of wind farm control strategies aimed at mitigating the adverse effects of wake interactions, enhancing energy capture, and improving the overall stability of wind farm operations. With these insights, we aim to contribute to the development of modeling and simulation tools to optimize utility-scale wind power plants operating in diverse atmospheric environments.

Farrell, Alayna (ORCID:000000023555720X)↗

The Cytoskeleton and Force Response Mechanisms

The long term aim of this project was to define the mechanisms by which cells sense and respond to the physical forces experienced at 1g and missing in microgravity. Identification and characterization of the elements of the cells force response mechanism could provide pathways and molecules to serve as targets for pharmacological intervention to mitigate the pathologic effects of microgravity. Mechanical forces experienced by the organism can be transmitted to cells through molecules that allow cells to bind to the extracellular matrix and through other types of molecules which bind cells to each other. These molecules are coupled in large complexes of proteins to structural elements such as the actin cytoskeleton that give the cell the ability to sense, resist and respond to force. Application of small forces to tissue culture cells causes local elevation of intracellular calcium through stretch activated ion channels, increased tyrosine phosphorylation and a restructuring of the actin cytoskeleton. Using collagen coated iron oxide beads and strong magnets, we can apply different levels of force to cells in culture. We have found that force application causes the cells to polymerize actin at the site of mechanical deformation and unexpectedly, to depolymerize actin across the rest of the cell. Observations of GFP- actin expressing cells demonstrate that actin accumulates at the site of deformation within the first five minutes of force application and is maintained for many tens of minutes after force is removed. Consistent with the reinforcement of the cytoskeletal structures underlying the integrin-bead interaction, force also alters the motion of bound magnetic beads. This effect is seen following the removal of the magnetic field, and is only partially ablated by actin disruption with cytochalsin B. While actin is polymerizing locally at the site of force application, force also stimulates a global reduction in actin filament content within the cells. We have examined the roles of several actin filament disassembly factors in the global reduction of cellular actin filaments. The calcium regulated actin filament severing protein gelsolin is not necessary for the increased actin turnover, as cells derived from gelsolin null and wildtype mice still show a reduction in total actin filament content. Instead, our work suggests that the actin binding protein cofilin may be important for these changes in actin dynamics. Cofilin binds to and enhances the disassembly of actin filaments. Using immunological methods, we observe transient changes in the phosphorylation state of cofilin upon force application that suggests that cofilin may mediate actin filament turnover. Early after force application, cofilin is transiently dephosphorylated, activating its actin disassembly activity. Subsequently, we find a hyper-phosphorylation of cofilin, rendering it inactive. This reduction in cofilin activity may explain the stability of the force induced actin structuttes. In testing this hypothesis, we aimed to generate cells that express the constituitively active kinase (LIM-kinase) that phosphorylates cofilin. lnidial attempts in the cell lines used for the our previous studies proved unsuccessful. While we prepare this work for pubication, we are continuing to study other cell lines and tissue sources to determine whether they show a reduction in F-actin content after force application.

Allen, Philip Goodwin↗

Life Finds A Way, the Dynamics of E. Coli Evolution in Microgravity

Investigating the evolutionary dynamics of Escherichia coli in microgravity offers a unique opportunity to understand microbial adaptation to extreme environments. Here, we explored the effects of simulated microgravity (SµG) on gene expression and genome evolution of Escherichia coli REL606, a strain continuously evolved and documented terrestrially for 35 years. We used transcriptomic profiling over a 24-hour growth cycle to examine how short-term exposure to SµG under glucose-limiting and glucose-replete conditions may influence the genetic adaptations in microbial populations. Pathway analyses of differentially expressed genes suggest that SµG may alter cell membrane structure and function across all conditions, while changes to protein synthesis machinery were uniquely observed in glucose-replete samples. Furthermore, altered expression of several prophage genes across conditions in SµG samples and upregulation of general stress response factors hints at the potential for stress-induced mutagenesis in response to microgravity. We further investigated the impact of long-term exposure to SµG on genome evolution and observed a more rapid accumulation of base substitutions and deletions in SµG sample genomes across time. Specifically, mutations in the mraZ and elyC genes suggest a mechanism for increased production of peptidoglycan in the cell membrane. These findings offer insights into bacterial adaptations in long-term microgravity environments and pave the way for further detailed investigations.

Brittney Lozzi↗

High performance high-power textured Mn/Cu-doped PIN-PMN-PT ceramics

Piezoelectric ceramics with combinatory soft and hard characteristics are highly desired for high-power applications. However, it remains grand challenge to achieve simultaneous presence of hard (e.g. high coercive field, E c ; high mechanical quality factor, Q m ) and soft (e.g. high piezoelectric constant, d; high electromechanical coupling factor, k) piezoelectric properties in piezoelectric ceramics since the mechanism controlling the hard behavior (pinned domain walls) will significantly reduce the soft behavior. Here, we address this grand challenge and demonstrate <001> textured MnO 2 and CuO co-doped Pb(In 1/2 Nb 1/2 )O 3- Pb(Mg 1/3 Nb 2/3 )O 3- PbTiO 3 (PIN-PMN-PT) ceramics exhibiting ultrahigh combined soft and hard piezoelectric properties (d 33 = 713 pC N –1 , k 31 = 0.52, Q m ≈950, E c = 9.6 kV cm –1 , tan δ = 0.45%). The outstanding electromechanical properties are explained by considering composition/phase selection, crystallographic anisotropy and defect engineering. Phase-field model in conjunction with high resolution electron microscopy and diffraction techniques is utilized to delineate the contributions arising from intrinsic piezoelectric response, domain dynamics, and local structural heterogeneity. Furthermore, these results will have significant impact in the development of high-power transducers and actuators.

36 MATERIALS SCIENCE↗

Determinants of Stereoselectivity in Monoterpene Synthases

Monoterpene synthases (MTSs) catalyze the conversion of an achiral prenyl diphosphate precursor, most commonly geranyl diphosphate (GPP), into structurally and stereochemically diverse products. However, remains poorly understood. Here, we combine enzymatic assays with six MTSs and selected variants, along with extensive molecular dynamics simulations to the mechanistic basis of stereoselectivity. We demonstrate that the preferred helical binding conformation of GPP, determined from free-energy calculations and selected crystal structures of MTSs, correlates well with the experimentally determined stereoselectivity of MTSs, whereas only a poor correlation is observed between the binding of enantiomers of linalyl diphosphate (LPP), a chiral intermediate of MTS catalysis, and the stereochemical reaction outcomes. Free energy maps indicate that enzyme-bound GPP conformers preferentially occupy regions that enable a direct and stereochemically faithful transition from GPP to subsequent carbocations. In contrast, LPP frequently populates regions of the energy surface where conformational scrambling can occur, thus leading to a lack of correlation between LPP enantiomer binding and product stereochemistry. Overall, these findings establish that the configuration of GPP is the primary determining factor for stereochemical outcomes in MTSs, offering a new framework for designing stereoselective terpene synthases.

Srividya, Narayanan (ORCID:0000000179347987)↗

Multidisciplinary studies with mutated HIV-1 capsid proteins reveal structural mechanisms of lattice stabilization

Abstract HIV-1 capsid (CA) stability is important for viral replication. E45A and P38A mutations enhance and reduce core stability, thus impairing infectivity. Second-site mutations R132T and T216I rescue infectivity. Capsid lattice stability was studied by solving seven crystal structures (in native background), including P38A, P38A/T216I, E45A, E45A/R132T CA, using molecular dynamics simulations of lattices, cryo-electron microscopy of assemblies, time-resolved imaging of uncoating, biophysical and biochemical characterization of assembly and stability. We report pronounced and subtle, short- and long-range rearrangements: (1) A38 destabilized hexamers by loosening interactions between flanking CA protomers in P38A but not P38A/T216I structures. (2) Two E45A structures showed unexpected stabilizing CA NTD -CA NTD inter-hexamer interactions, variable R18-ring pore sizes, and flipped N-terminal β-hairpin. (3) Altered conformations of E45A a α9-helices compared to WT, E45A/R132T, WT PF74 , WT Nup153 , and WT CPSF6 decreased PF74, CPSF6, and Nup153 binding, and was reversed in E45A/R132T. (4) An environmentally sensitive electrostatic repulsion between E45 and D51 affected lattice stability, flexibility, ion and water permeabilities, electrostatics, and recognition of host factors.

60 APPLIED LIFE SCIENCES↗

On the design of pole modules for inverse systems

When a linear dynamical system admits more than one inverse, it is known that the pole module of any inverse must contain, either as a submodule or as a factor module, a module of fixed poles isomorphic to the zero module of the original system. Design of the pole module for such an inverse system is resolved by introducing a variable pole module for the inverse, by determining necessary and sufficient conditions for a desired module to be a variable pole module, and by studying the manner in which the fixed and variable modules assemble into the pole module of the inverse. If the fixed and variable pole spectra are disjoint, the pole module of the inverse system is a direct sum of the fixed- and variable-pole modules; if not, procedures for addressing the Jordan structure are presented.

Wyman, B. F.↗

MESSENGER Observations of Mercury's Dynamic Magnetosphere

MESSENGER's 14 January and 6 October 2008 encounters with Mercury have provided new measurements dynamic variations in the coupled atmosphere magnetosphere system. The two flybys took place under very different interplanetary magnetic field (IMF) conditions. The northward IMF during the first encounter produced a very quiet, stable magnetosphere. Neutral sodium atoms and photo-ions were observed to high altitudes ; > 2000 km, even in the subsolar region demonstrating the important role played by more energetic neutral atom production processes such as sputtering. Consistent with predictions of magnetospheric models for northward IMF, the neutral atmosphere was observed to have its strongest sources in the high latitude northern hemisphere for the first flyby. The southward IMF for the second encounter revealed a highly dynamic magnetosphere. Reconnection between the interplanetary and planetary magnetic fields is known to control the rate of energy transfer from the solar wind and to drive magnetospheric convection. The MESSENGER magnetic field measurements revealed that the rate at which interplanetary magnetic fields were reconnecting to planetary fields was a factor of 10 greater than is usually observed at Earth. This extremely high reconnection results in a large magnetic field component normal to the magnetopause and the formation of flux transfer events that are much larger relative to the size of the forward magnetosphere than is observed at Earth. The resulting magnetospheric configuration allows the solar wind access to much of the dayside surface of the Mercury. This widespread impingement of the solar wind on Mercury's surface is a likely source of the less structured sodium exosphere imaged during the second flyby and quite possibly the high degree of exospheric temporal variability observed by ground-based telescopes.

Slavin, James A.↗

A Vehicle Management End-to-End Testing and Analysis Platform for Validation of Mission and Fault Management Algorithms to Reduce Risk for NASAs Space Launch System

The engineering development of the National Aeronautics and Space Administration's (NASA) new Space Launch System (SLS) requires cross discipline teams with extensive knowledge of launch vehicle subsystems, information theory, and autonomous algorithms dealing with all operations from pre-launch through on orbit operations. The nominal and off-nominal characteristics of SLS's elements and subsystems must be understood and matched with the autonomous algorithm monitoring and mitigation capabilities for accurate control and response to abnormal conditions throughout all vehicle mission flight phases, including precipitating safing actions and crew aborts. This presents a large and complex systems engineering challenge, which is being addressed in part by focusing on the specific subsystems involved in the handling of off-nominal mission and fault tolerance with response management. Using traditional model-based system and software engineering design principles from the Unified Modeling Language (UML) and Systems Modeling Language (SysML), the Mission and Fault Management (M&FM) algorithms for the vehicle are crafted and vetted in Integrated Development Teams (IDTs) composed of multiple development disciplines such as Systems Engineering (SE), Flight Software (FSW), Safety and Mission Assurance (S&MA) and the major subsystems and vehicle elements such as Main Propulsion Systems (MPS), boosters, avionics, Guidance, Navigation, and Control (GNC), Thrust Vector Control (TVC), and liquid engines. These model-based algorithms and their development lifecycle from inception through FSW certification are an important focus of SLS's development effort to further ensure reliable detection and response to off-nominal vehicle states during all phases of vehicle operation from pre-launch through end of flight. To test and validate these M&FM algorithms a dedicated test-bed was developed for full Vehicle Management End-to-End Testing (VMET). For addressing fault management (FM) early in the development lifecycle for the SLS program, NASA formed the M&FM team as part of the Integrated Systems Health Management and Automation Branch under the Spacecraft Vehicle Systems Department at the Marshall Space Flight Center (MSFC). To support the development of the FM algorithms, the VMET developed by the M&FM team provides the ability to integrate the algorithms, perform test cases, and integrate vendor-supplied physics-based launch vehicle (LV) subsystem models. Additionally, the team has developed processes for implementing and validating the M&FM algorithms for concept validation and risk reduction. The flexibility of the VMET capabilities enables thorough testing of the M&FM algorithms by providing configurable suites of both nominal and off-nominal test cases to validate the developed algorithms utilizing actual subsystem models such as MPS, GNC, and others. One of the principal functions of VMET is to validate the M&FM algorithms and substantiate them with performance baselines for each of the target vehicle subsystems in an independent platform exterior to the flight software test and validation processes. In any software development process there is inherent risk in the interpretation and implementation of concepts from requirements and test cases into flight software compounded with potential human errors throughout the development and regression testing lifecycle. Risk reduction is addressed by the M&FM group but in particular by the Analysis Team working with other organizations such as S&MA, Structures and Environments, GNC, Orion, Crew Office, Flight Operations, and Ground Operations by assessing performance of the M&FM algorithms in terms of their ability to reduce Loss of Mission (LOM) and Loss of Crew (LOC) probabilities. In addition, through state machine and diagnostic modeling, analysis efforts investigate a broader suite of failure effects and associated detection and responses to be tested in VMET to ensure reliable failure detection, and confirm responses do not create additional risks or cause undesired states through interactive dynamic effects with other algorithms and systems. VMET further contributes to risk reduction by prototyping and exercising the M&FM algorithms early in their implementation and without any inherent hindrances such as meeting FSW processor scheduling constraints due to their target platform - the ARINC 6535-partitioned Operating System, resource limitations, and other factors related to integration with other subsystems not directly involved with M&FM such as telemetry packing and processing. The baseline plan for use of VMET encompasses testing the original M&FM algorithms coded in the same C++ language and state machine architectural concepts as that used by FSW. This enables the development of performance standards and test cases to characterize the M&FM algorithms and sets a benchmark from which to measure their effectiveness and performance in the exterior FSW development and test processes. This paper is outlined in a systematic fashion analogous to a lifecycle process flow for engineering development of algorithms into software and testing. Section I describes the NASA SLS M&FM context, presenting the current infrastructure, leading principles, methods, and participants. Section II defines the testing philosophy of the M&FM algorithms as related to VMET followed by section III, which presents the modeling methods of the algorithms to be tested and validated in VMET. Its details are then further presented in section IV followed by Section V presenting integration, test status, and state analysis. Finally, section VI addresses the summary and forward directions followed by the appendices presenting relevant information on terminology and documentation.

Trevino, Luis↗

Control of Permanent Porosity in Type 3 Porous Liquids via Solvent Clustering

Porous liquids (PLs) are an exciting new class of materials for carbon capture due to their high gas adsorption capacity and ease of industrial implementation. They are composed of sorbent particles suspended in a nonadsorbed solvent, forming a liquid with permanent porosity. While PLs have a vast number of potential compositions based on the number of solvents and sorbent materials available, most of the research has been focused on the selection of the sorbent rather than the solvent. Therefore, PL design criteria on the supramolecular structures of the solvent are explored to create a fundamental understanding of how the solvent enables PL formation for rapid discovery of new PL compositions. Atomistic molecular dynamics simulation of eight solvents with a range of molecular sizes, shapes, and intramolecular bonding was performed, identifying that the shape and size of molecular clusters formed in the solvent are the driving predictor of PL formation rather than the size of the individual solvent molecule. The results demonstrate a significant departure from common approaches to PL formation based on the steric exclusion of solvent molecules from the sorbent via the size of the pore aperture. A modeling and experimental validation study further supports these findings. In conclusion, through this computational material design study, a previously unexplored mechanism in PL formation, solvent–solvent clustering, is identified as a critical factor for the accelerated discovery of liquid phase carbon capture materials.

Carbon capture↗

Deep-Learning-derived Boundary Layer Height from Meteorological Data over the SGP, GOAMAZON, CACTI

The planetary boundary-layer (PBL) height (PBLH) is an important parameter for various meteorological and climate studies. This study presents a multi-structure deep neural network (DNN) model, designed to estimate PBLH by integrating morning temperature profiles with surface meteorological observations. The DNN model is developed by leveraging a rich data set of PBLH derived from long-standing radiosonde records and augmented with high-resolution micropulse lidar and Doppler lidar observations. We access the performance of the DNN with an ensemble of 10 members, each featuring distinct hidden layer structures, which collectively yield a robust 27-year PBLH data set over the Southern Great Plains from 1994 to 2020. The influence of various meteorological factors on PBLH is rigorously analyzed through the importance test. Moreover, the DNN model's accuracy is evaluated against radiosonde observations and juxtaposed with conventional remote-sensing methodologies, including Doppler lidar, ceilometer, Raman lidar, and micropulse lidar. The DNN model exhibits reliable performance across diverse conditions and demonstrates lower biases relative to remote-sensing methods. In addition, the DNN model, originally trained over a plain region, demonstrates remarkable adaptability when applied to the heterogeneous terrains and climates encountered during the GoAmazon (tropical rainforest) and CACTI (middle-latitude mountain) campaigns. These findings demonstrate the effectiveness of deep learning models in estimating PBLH, enhancing our understanding of boundary-layer dynamics with implications for enhancing the representation of PBL in weather forecasting and climate modeling.

54 ENVIRONMENTAL SCIENCES↗

A Vehicle Management End-to-End Testing and Analysis Platform for Validation of Mission and Fault Management Algorithms to Reduce Risk for NASA's Space Launch System

The engineering development of the new Space Launch System (SLS) launch vehicle requires cross discipline teams with extensive knowledge of launch vehicle subsystems, information theory, and autonomous algorithms dealing with all operations from pre-launch through on orbit operations. The characteristics of these spacecraft systems must be matched with the autonomous algorithm monitoring and mitigation capabilities for accurate control and response to abnormal conditions throughout all vehicle mission flight phases, including precipitating safing actions and crew aborts. This presents a large and complex system engineering challenge, which is being addressed in part by focusing on the specific subsystems involved in the handling of off-nominal mission and fault tolerance with response management. Using traditional model based system and software engineering design principles from the Unified Modeling Language (UML) and Systems Modeling Language (SysML), the Mission and Fault Management (M&FM) algorithms for the vehicle are crafted and vetted in specialized Integrated Development Teams (IDTs) composed of multiple development disciplines such as Systems Engineering (SE), Flight Software (FSW), Safety and Mission Assurance (S&MA) and the major subsystems and vehicle elements such as Main Propulsion Systems (MPS), boosters, avionics, Guidance, Navigation, and Control (GNC), Thrust Vector Control (TVC), and liquid engines. These model based algorithms and their development lifecycle from inception through Flight Software certification are an important focus of this development effort to further insure reliable detection and response to off-nominal vehicle states during all phases of vehicle operation from pre-launch through end of flight. NASA formed a dedicated M&FM team for addressing fault management early in the development lifecycle for the SLS initiative. As part of the development of the M&FM capabilities, this team has developed a dedicated testbed that integrates specific M&FM algorithms, specialized nominal and off-nominal test cases, and vendor-supplied physics-based launch vehicle subsystem models. Additionally, the team has developed processes for implementing and validating these algorithms for concept validation and risk reduction for the SLS program. The flexibility of the Vehicle Management End-to-end Testbed (VMET) enables thorough testing of the M&FM algorithms by providing configurable suites of both nominal and off-nominal test cases to validate the developed algorithms utilizing actual subsystem models such as MPS. The intent of VMET is to validate the M&FM algorithms and substantiate them with performance baselines for each of the target vehicle subsystems in an independent platform exterior to the flight software development infrastructure and its related testing entities. In any software development process there is inherent risk in the interpretation and implementation of concepts into software through requirements and test cases into flight software compounded with potential human errors throughout the development lifecycle. Risk reduction is addressed by the M&FM analysis group working with other organizations such as S&MA, Structures and Environments, GNC, Orion, the Crew Office, Flight Operations, and Ground Operations by assessing performance of the M&FM algorithms in terms of their ability to reduce Loss of Mission and Loss of Crew probabilities. In addition, through state machine and diagnostic modeling, analysis efforts investigate a broader suite of failure effects and associated detection and responses that can be tested in VMET to ensure that failures can be detected, and confirm that responses do not create additional risks or cause undesired states through interactive dynamic effects with other algorithms and systems. VMET further contributes to risk reduction by prototyping and exercising the M&FM algorithms early in their implementation and without any inherent hindrances such as meeting FSW processor scheduling constraints due to their target platform - ARINC 653 partitioned OS, resource limitations, and other factors related to integration with other subsystems not directly involved with M&FM such as telemetry packing and processing. The baseline plan for use of VMET encompasses testing the original M&FM algorithms coded in the same C++ language and state machine architectural concepts as that used by Flight Software. This enables the development of performance standards and test cases to characterize the M&FM algorithms and sets a benchmark from which to measure the effectiveness of M&FM algorithms performance in the FSW development and test processes.

Trevino, Luis↗

Remote Sensing of Venusian Seismic Activity with a Small Spacecraft, the VAMOS Mission Concept

The Venusian atmosphere creates inhospitable temperature and pressure conditions for the surface of Venus, Earth’s twin planet, making in-situ measurements of any appreciable length difficult, expensive, and risky to obtain. Yet, because of the apparent youthfulness of Venus’ surface features, long-duration seismic observations are in high demand in order to determine and understand the dynamic processes taking place in lieu of plate tectonics. The Venus Airglow Measurements and Orbiter for Seismicity (VAMOS) mission concept would make use of the dense Venusian atmosphere as a medium to conduct seismic vibrations from the surface to the ionosphere. Here, the resulting atmospheric gravity waves and acoustic waves can be observed in the form of perturbations in airglow emissions, the basic principles for which have been demonstrated at Earth following a tsunami and at Venus with the European Venus Express’s Visible and Infrared Thermal Imaging Spectrometer (VIRTIS) instrument. In addition, these observations would enable VAMOS to determine the crustal structure and ionospheric variability of Venus without approaching the surface or atmosphere themselves. Equipped with an instrument of modest size and mass, the baseline VAMOS spacecraft is designed to fit within a SmallSat form factor and travel to Venus predominantly under its own power. VAMOS would enter into an orbit uniquely suited for the longduration, full-disk staring observations required for seismic readings. VAMOS’ journey would be enabled by modern solar electric propulsion technology and SmallSat avionics, which allow the spacecraft to reach Venus and autonomously filter observation data on board to detect Venus-quake events. Currently, trade studies are being conducted to determine mission architecture robustness to launch and rideshare opportunities. Key spacecraft challenges for VAMOS, just as with many SmallSat-based mission concepts, include thermal and power management, onboard processing capabilities, telecommunications throughput, and propulsion technology. The VAMOS mission concept is being studied at JPL as part of the NASA Planetary Science Deep Space SmallSat Studies (PSDS3) program, which will not only produce a viable and exciting mission concept for a Venus SmallSat, but will have the opportunity to examine many issues facing the development of SmallSats for planetary exploration. These include SmallSat solar electric propulsion, autonomy, telecommunications, and resource management that can be applied to various inner solar system mission architectures.

Helbert, Jörn↗

Multidisciplinary Design Optimization and Analysis of an Open Rotor Stage: Part 1

Successful design of open rotor propulsors requires effective analysis across multiple disciplines, including aerodynamics, acoustics, and structures. A viable design must not only be efficient but must also produce an acceptable level of noise and meet all static and dynamic structural requirements. For design and optimization, this is especially challenging because running high fidelity analyses is resource-intensive, and optimizing a design may require many thousands of cases to be analyzed. For this reason, the NASA team has applied design methodology that utilizes low-cost aerodynamic methods, machine learning models, and high-fidelity analyses when necessary. This includes standard two-dimensional methods such as throughflow analysis and quasi-3D blade-to-blade CFD, as well as some newly developed methods. Optimization using 3D CFD is necessary to maximize performance, and this is considered as well. All optimizations are carried out subject to structural constraints evaluated using finite element analysis. Doing this accurately requires a robust trunnion design, capable of pitching the blade between cruise and takeoff conditions while maintaining acceptable factor of safety. Hot to cold analysis must also be applied in order to correctly determine the as-manufactured shape. For acoustics, the unsteady pressures on the blade surfaces must be predicted, and this can be done either through full-annulus unsteady CFD or through a nonlinear harmonic method (NLH). NLH can run much faster, allowing some acoustic considerations to be made earlier in the design process. The design process is ongoing, and this presentation will review the current status and planned next steps. This part of the talk will focus on aerodynamic performance and be followed by a talk on structures and acoustics.

Design↗

Effect of Flexibility in Molecular Simulations of Carbon Dioxide Adsorption and Diffusion in a Cuprous Triazolate Framework

Using fixed atom force fields to model gas adsorption in flexible metal organic frameworks (MOFs) is known to pose difficulties in accurately reproducing and predicting experimental results. This paper studies the difference in accuracy between flexible and fixed atom force fields in reproducing CO 2 adsorption measurements in MAF-2 ([Cu(etz)]∞ (MAF-2, Hetz) 3,5-diethyl-1,2,4-triazole), an NbO-type triazolate scaffold with a bcu cavity system and attached ethyl groups. The flexible force field used to run the hybrid molecular dynamics and grand canonical Monte Carlo calculations were generated using the QuickFF software incorporating van der Waals parameters from the Universal Force Field (UFF) and density derived electrostatic and chemical (DDEC) charges. The fixed atom force field used was composed of UFF van der Waals parameters together with DDEC charges. The calculations were run at 298 K and at pressures of 0.1, 0.3, 0.5, 0.8, and 1 bar. It was observed that for this MOF the rigid force field overpredicted gas adsorption, whereas the flexible force field values closely matched experimental data. In the flexible structure, the freely moving ethyl groups of MAF-2 hindered adsorption, reducing the interaction energy between CO 2 and the N atoms of the triazolate framework as well as reducing the size of the largest cavity diameter. Here, the combination of these factors led to improved prediction of adsorption values with the flexible forcefield as compared to the rigid forcefield, demonstrating the need for modeling MOFs in a way more indicative of their behavior.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Anisotropic Hot Spot Formation at a Grain Boundary in Shock-Compressed TATB High Explosive Crystal

Secondary high explosives (HEs) exhibit rich microstructure that promotes the formation of hot spots responsible for detonation initiation, but the role of microstructural interfaces remains poorly quantified. To this end, we develop extensions for the generalized crystal-cutting method (GCCM) to prepare molecular dynamics (MD) simulation cells containing grain boundaries (GBs) and other crystal–crystal interfaces with prescribed tilt and twist orientations. Using the GCCM, we perform MD simulations of shock interactions with a GB between the (001) and (100) crystal facets in the secondary HE TATB (1,3,5-triamino-2,4,6-trinitrobenzene). Our MD simulations reveal a strong directional dependence to the formation of a hot spot at the GB interface. In particular, transmission of the shock from the (001) grain to the (100) grain yields a hot spot in the (100) grain at the GB interface, whereas no hot spot is produced when an equivalent shock transits the GB in the opposite direction. We trace the origin of this GB anisotropy to three dominant factors: (1) the intrinsic differences in shock-deformation mechanisms and wave structures for the bulk (100) and (001) grains, which leads to distinct geometries and mechanical impedances upon shock arrival to the GB depending on which grains are donor or acceptor for the transmitted shock; (2) the different time intervals separating the initial shock rise and the formation of steady wave structures in the respective donor–acceptor configurations; and (3) the differences in time scales required to re-establish local thermal equilibrium. Interfacial hot spots form when these factors combine to impede development of a steady two-wave structure and instead induce a localized, pseudosingly shocked region that undergoes a higher rate of work production (resulting in a higher temperature) compared to when the steady two-wave structure develops further from the interface. The extensions to the GCCM approach presented here are anticipated to facilitate a wide range of MD studies that focus on understanding the role of crystal–crystal interfaces in molecular materials.

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