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Methodology and Results of the Near-Earth Object (NEO) Human Space Flight (HSF) Accessible Targets Study (NHATS)

Near-Earth Asteroids (NEAs) have been identified by the current administration as potential destinations for human explorers during the mid-2020s. While the close proximity of these objects' orbits to Earth's orbit creates a risk of highly damaging or catastrophic impacts, it also makes some of these objects particularly accessible to spacecraft departing Earth, and this presents unique opportunities for solar system science and humanity's first ventures beyond cislunar space. Planning such ambitious missions first requires the selection of potentially accessible targets from the growing population of nearly 7,800 NEAs. To accomplish this, NASA is conducting the Near-Earth Object (NEO) Human Space Flight (HSF) Accessible Targets Study (NHATS). Phase I of the NHATS was executed during September of 2010, and Phase II was completed by early March of 2011. The study is ongoing because previously undetected NEAs are being discovered constantly, which has motivated an effort to automate the analysis algorithms in order to provide continuous monitoring of NEA accessibility. The NHATS analysis process consists of a trajectory filter and a minimum maximum estimated size criterion. The trajectory filter employs the method of embedded trajectory grids to compute all possible ballistic round-trip mission trajectories to every NEA in the Jet Propulsion Laboratory (JPL) Small-Body Database (SBDB) and stores all solutions that satisfy the trajectory filter criteria. An NEA must offer at least one qualifying trajectory solution to pass the trajectory filter. The Phase II NHATS filter criteria were purposely chosen to be highly inclusive, requiring Earth departure date between January 1st, 2015 and December 31st, 2040, total round-trip flight time <= 450 days, stay time at the NEA >= 8 days, Earth departure C(sub 3) energy <= 60 km(exp 2)/s(exp 2), total mission delta-v <= 12 km/s (including an Earth departure maneuver from a 400 km altitude circular parking orbit), and a maximum atmospheric re-entry speed of 12 km/s. After determining which NEAs offer at least one trajectory solution meeting the criteria, the estimated size constraint is then imposed whereby those NEAs may only be considered NHATS- qualifying NEAs if their maximum estimated size is >= 30 m. This corresponds to an absolute magnitude H <= 26.5 with an assumed albedo p = 0:05. The following is a brief high-level summary of the Phase II study results. Of the 7,665 NEAs in the SBDB as of February 3rd, 2011, 765 NEAs passed the trajectory filter and yielded a total of 79,157,604 trajectory solutions. The trajectory solutions for each NEA are post-processed into Pork Chop Contour (PCC) plots which show total mission delta-v as a function of Earth departure date and total mission duration. Although the PCC plots necessarily compress a very multi-dimensional design space into a two-dimensional plot, they permit rapid assessment of the breadth and quality of an NEA's available Earth departure season and clearly indicate the regions of the trajectory design space which warrant further analysis and optimization. The PCC plot for the NEA with the greatest number of NHATS-qualifying trajectory solutions, 2000 SG-344, is shown. Of the 765 NEAs which passed the Phase II trajectory filter, a total of 590 NEAs also satisfied the further constraint of maximum estimated size >= 30 m. The distributions of osculating heliocentric orbital semi-major axis (a), eccentricity (e), and inclination (i), for those 590 NEAs are shown. Note that the semi-latus rectum used is equal to alpha (1-e(exp 2)). To further our understanding of round-trip trajectory accessibility dynamics, it is instructive to examine the distribution of the NHATS-Qualifying NEAs according to orbit classification. NEAs are grouped into four orbit families: Atiras (aphelion < 0.983 AU), Atens (aphelion > 0.983 AU, alpha < 1.0 AU), Apollos (perihelion < 1.017 AU, alpha > 1.0 AU), and Amors (1.017 < perihelion < 1.3 AU). Of the 765 NEAhich satisfied the NHATS trajectory criteria, none are Atiras, 193 are Atens (31% of known Atens), 456 are Apollos (11% of known Apollos), and 116 are Amors (4% of known Amors). While Apollos comprise 60% of the NEAs which pass the NHATS trajectory filter and Atens comprise only 25%, the percentages according to orbit family are perhaps more relevant. Note that only 11% of known Apollos passed the trajectory filter while 31% of known Atens passed. These simple statistics alone strongly suggest that Aten orbits possess features which tend to enhance their round-trip trajectory accessibility as compared to Apollos or Amors. This is significant because Atens' orbits cause them to spend considerable time in Earth's daytime sky, making them difficult to discover and track using ground-based observing assets. In this paper we will detail the NHATS analysis algorithms, present and analyze all NHATS results to date, and discuss aspects of HSF mission architecture design for future NEA missions.

Barbee, Brent↗

Harnessing the Power of AI: Status and Expansion of Current Domestic Transport Security Through Flexible Embedded Hardware

As applications of Artificial Intelligence (AI) continue to expand, there are increasing opportunities to leverage applied AI methodologies with mobile transportation focused embedded systems. Current applications of AI in transportation focus on a variety of areas, including fuel efficiency, safety, security, and other broad fields of optimization or detection. To leverage these AI workflows and methodologies in the field, teams must utilize complex embedded systems capable of implementing these AI-enabled algorithms in real-time. In this paper, we will investigate how these algorithms can be integrated into existing technologies leveraging vehicle data - such as the Controller Area Network Transport Security Tracking and Reporting Unit (C-STAR). The C-STAR technology is an embedded platform with onboard computation capable of running next generation algorithms in vehicle systems AI, such as preventative maintenance, driver authentication, and transport security. As deployed in the field, the C-STAR has a limited AI functionality –this paper will directly discuss how a device like C-STAR can be utilized and the advantages of integrating these new technologies. We will open with relevant background information and transportation projects that leverage AI, focusing specifically on those around transport security such as vehicle identification, anomaly detection, and deterrence. We will then extend this into potential opportunities and scaling for AI methodologies using platforms like the C-STAR. Finally, we will speak directly to the challenges of deploying AI-powered workflows, such as computing power needs, bandwidth, hallucinations, and other regulatory considerations.

Cook, Adian [ORNL] (ORCID:0000000160825395)↗

Late Breaking Results: COPPER: Computation Obfuscation by Producing Permutations for Encoding Randomly

Deployed embedded devices face security risks due to increased ease of physical access to the devices by unauthorized users. Capable adversaries can intercept a device to recover the data in memory, including results of performed sensitive computations. Device owners require data confidentiality on their physically insecure devices. To satisfy this goal we implement a novel method, COPPER (Computation Obfuscation by Producing Permutations for Encoding Randomly), to create data which never exists on the device digitally in plaintext format and which is subsequently used for computation. In this paper we utilize COPPER to calculate a moving average computation on encoded data.

embedded systems↗

Nonlinear structural analysis for fiber-reinforced superalloy turbine blades

A computational capability for predicting the nonlinear thermomechanical structural response of fiber-reinforced superalloy (FRS) turbine blades is described. This capability is embedded in a special purpose computer code (COBSTRAN) developed at the NASA Lewis Research Center. Special features of this computational capability include accounting for: fiber/matrix reaction, nonlinear and anisotropic material behavior, complex stress distribution due to local and global heterogeneity, and residual stresses due to initial fabrication and/or inelastic behavior during subsequent missions. Numerical results are presented from analyses of a hypothetical FRS turbine blade subjected to a fabrication process and subsequent mission cycle. The results demonstrate the capabilities of this computational tool to; predict local stress/strain response and capture trends of local nonlinear and anisotropic material behavior, relate the effects of this local behavior to the global response of a multilayered fiber-composite turbine blade, and trace material history from fabrication through successive missions.

Hopkins, D. A.↗

Electron-electron interactions in low-dimensional Si:P delta layers

Scientists have long studied the physics of highly disordered conducting systems, seeking to understand the multitude of quantum phenomena that govern how electrons move through material systems. Recently, research into silicon-based quantum computing has made disordered conducting systems, such as Si:P monolayers embedded in isotopically pure Si, technically relevant. Consequently, applying and advancing the theoretical frameworks developed to describe electron behavior in disordered systems is a necessary objective in this field of research. This study investigates key components of dopant-based Si quantum computing devices: embedded regions of highly doped delta layers (δ layers). We examine the transport behavior and the electron-electron interaction (EEI) physics in embedded Si:P δ layers by means of self-consistent magnetotransport measurements. Parameters associated with the electronic transport offer a meaningful quantitative characterization of δ-layer quality and dopant diffusion. In addition, by examining EEI behaviors in a set of samples with embedded Si:P δ layers produced with different PH3 exposure procedures prior to Si encapsulation, we show how details of material synthesis affect the dimensionality of charge carrier interactions in embedded Si:P δ layers. Furthermore, the relationship between δ-layer confinement and EEI screening lengths is established here. This understanding will help validate important models used for device simulation and design and lead to improvements in the control of electrostatic gating of and tunneling transport through Si:P single atom transistors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Many-Body Effects in FeN4 Center Embedded in Graphene

We introduce a computational approach to study porphyrin-like transition metal complexes, bridging density functional theory and exact many-body techniques, such as the density matrix renormalization group (DMRG). We first derive a multi-orbital Anderson impurity Hamiltonian starting from first principles considerations that qualitatively reproduce generalized gradient approximation (GGA)+U results when ignoring inter-orbital Coulomb repulsion U ′ and Hund exchange J. An exact canonical transformation is used to reduce the dimensionality of the problem and make it amenable to DMRG calculations, including all many-body terms (both intra- and inter-orbital), which are treated in a numerically exact way. We apply this technique to FeN 4 centers in graphene and show that the inclusion of these terms has dramatic effects: as the iron orbitals become single occupied due to the Coulomb repulsion, the inter-orbital interaction further reduces the occupation, yielding a non-monotonic behavior of the magnetic moment as a function of the interactions, with maximum polarization only in a small window at intermediate values of the parameters. Furthermore, U ′ changes the relative position of the peaks in the density of states, particularly on the iron d z 2 orbital, which is expected to affect the binding of ligands greatly.

36 MATERIALS SCIENCE↗

Transfer Learning Meets Embedded Correlated Wavefunction Theory for Chemically Accurate Molecular Simulations: Application to Calcium Carbonate Ion Pairing

Achieving chemical accuracy for molecular simulations remains a central challenge in computational chemistry. Here, we present an embedded correlated wavefunction transfer learning (ECW-TL) framework for accurately simulating molecular dynamics in the condensed phase. ECW-TL incorporates high-level electron exchange and correlation effects in ECW theory while preserving the training and computational efficiency of machine-learned interatomic potentials. We demonstrate the framework on Ca 2+ –CO 3 2– ion pairing in aqueous solution, a key process underlying CO 2 mineralization in seawater. As proof of principle, we first show that fine-tuning a DFT-revPBE-D3(BJ) baseline model with embedded-DFT-SCAN data reproduces the DFT-SCAN free-energy surface within 1 kcal/mol across all solvation states. Extending the framework to embedded MP2 and localized natural-orbital CCSD(T) further refines the free-energy profile, revealing the crucial role of exact electron exchange and correlation in determining ion-pair stability and structure. The computed ion-pair association free energy is in quantitative agreement with experimental measurements, further validating the accuracy of the ECW-TL framework. ECW-TL thus provides a general, data-efficient route for transferring CW accuracy to efficient simulations of complex aqueous and interfacial chemical processes.

cluster chemistry↗

Conditional Point Sampling: A Monte Carlo Method for Radiation Transport in Stochastic Media.

Current methods for stochastic media transport are either computationally expensive or, by nature, approximate. Moreover, none of the well-developed, benchmarked approximate methods can compute the variance caused by the stochastic mixing, a quantity especially important to safety calculations. Therefore, we derive and apply a new conditional probability function (CPF) for use in the recently developed stochastic media transport algorithm Conditional Point Sampling (CoPS), which 1) leverages the full intra-particle memory of CoPS to yield errorless computation of stochastic media outputs in 1D, binary, Markovian-mixed media, and 2) leverages the full inter-particle memory of CoPS and the recently developed Embedded Variance Deconvolution method to yield computation of the variance in transport outputs caused by stochastic material mixing. Numerical results demonstrate errorless stochastic media transport as compared to reference benchmark solutions with the new CPF for this class of stochastic mixing as well as the ability to compute the variance caused by the stochastic mixing via CoPS. Using previously derived, non-errorless CPFs, CoPS is further found to be more accurate than the atomic mix approximation, Chord Length Sampling (CLS), and most of memory-enhanced versions of CLS surveyed. In addition, we study the compounding behavior of CPF error as a function of cohort size (where a cohort is a group of histories that share intra-particle memory) and recommend that small cohorts be used when computing the variance in transport outputs caused by stochastic mixing.

61 RADIATION PROTECTION AND DOSIMETRY↗

A methodology for validating software reliability

A significant problem associated with fault tolerant computer system design is how to insure that there are no embedded software errors, so that an avionics computer system meets the required reliability level. To accomplish this, it is necessary to associate a 'probability of failure' with the operational flight program. It would be more correct to say that the probability of excitation of existing latent design errors within the program is required. In this sense, latent software errors are like latent hardware faults, and techniques that were previously used to measure the probability of failure of hardware due to fault latency can be used to measure the probability of failure of the software. A methodology was developed and applied to a flight control program that was known to operate in a well defined environment. The results indicated that the technique could be used to provide a final validation of the software to a specified reliability level and to evaluate the role of flight test in software validation.

Swern, Frederic L.↗

4-Clique network minor embedding for quantum annealers

Quantum annealing is a quantum algorithm for computing solutions to combinatorial optimization problems. This study proposes a method for minor embedding optimization problems onto sparse quantum annealing hardware graphs called 4-clique network minor embedding. This method is in contrast to the standard minor embedding technique of using a path of linearly connected qubits in order to represent a logical variable state. The 4-clique minor embedding is possible on Pegasus graph connectivity, which is the native hardware graph for some of the current D-Wave quantum annealers. The Pegasus hardware graph contains many cliques of size 4, making it possible to form a graph composed entirely of paths of connected 4-cliques on which a problem can be minor-embedded. The 4-clique chains come at the cost of additional qubit usage on the hardware graph, but they allow for stronger coupling within each chain, thereby increasing chain integrity, reducing chain breaks, and allow for greater usage of the available energy scale for programming logical problem coefficients on current quantum annealers. The 4-clique minor embedding technique is compared with the standard linear path minor embedding with experiments on two D-Wave quantum annealing processors with Pegasus hardware graphs. We show proof-of-concept experiments where the 4-clique minor embeddings can use weak chain strengths while successfully carrying out the computation of minimizing random all-to-all spin glass problem instances. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Computation of multi-dimensional viscous supersonic jet flow

A new method has been developed for two- and three-dimensional computations of viscous supersonic flows with embedded subsonic regions adjacent to solid boundaries. The approach employs a reduced form of the Navier-Stokes equations which allows solution as an initial-boundary value problem in space, using an efficient noniterative forward marching algorithm. Numerical instability associated with forward marching algorithms for flows with embedded subsonic regions is avoided by approximation of the reduced form of the Navier-Stokes equations in the subsonic regions of the boundary layers. Supersonic and subsonic portions of the flow field are simultaneously calculated by a consistently split linearized block implicit computational algorithm. The results of computations for a series of test cases relevant to internal supersonic flow is presented and compared with data. Comparison between data and computation are in general excellent thus indicating that the computational technique has great promise as a tool for calculating supersonic flow with embedded subsonic regions. Finally, a User's Manual is presented for the computer code used to perform the calculations.

Kim, Y. N.↗

Amino Acid Encoding for Deep Learning Applications

Background: The number of applications of deep learning algorithms in bioinformatics is increasing as they usually achieve superior performance over classical approaches, especially, when bigger training datasets are available. In deep learning applications, discrete data, e.g. words or n-grams in language, or amino acids or nucleotides in bioinformatics, are generally represented as a continuous vector through an embedding matrix. Recently, learning this embedding matrix directly from the data as part of the continuous iteration of the model to optimize the target prediction – a process called ‘end-to-end learning’ – has led to state-of-the-art results in many fields. Although usage of embeddings is well described in the bioinformatics literature, the potential of end-to-end learning for single amino acids, as compared to more classical manually-curated encoding strategies, has not been systematically addressed. To this end, we compared classical encoding matrices, namely one-hot, VHSE8 and BLOSUM62, to end-to-end learning of amino acid embeddings for two different prediction tasks using three widely used architectures, namely recurrent neural networks (RNN), convolutional neural networks (CNN), and the hybrid CNN-RNN. Results: By using different deep learning architectures, we show that end-to-end learning is on par with classical encodings for embeddings of the same dimension even when limited training data is available, and might allow for a reduction in the embedding dimension without performance loss, which is critical when deploying the models to devices with limited computational capacities. We found that the embedding dimension is a major factor in controlling the model performance. Surprisingly, we observed that deep learning models are capable of learning from random vectors of appropriate dimension. Conclusion: Our study shows that end-to-end learning is a flexible and powerful method for amino acid encoding. Further, due to the flexibility of deep learning systems, amino acid encoding schemes should be benchmarked against random vectors of the same dimension to disentangle the information content provided by the encoding scheme from the distinguishability effect provided by the scheme.

Deep-learning↗

Amino Acid Encoding for Deep Learning Applications

Background: The number of applications of deep learning algorithms in bioinformatics is increasing as they usually achieve superior performance over classical approaches, especially, when bigger training datasets are available. In deep learning applications, discrete data, e.g. words or n-grams in language, or amino acids or nucleotides in bioinformatics, are generally represented as a continuous vector through an embedding matrix. Recently, learning this embedding matrix directly from the data as part of the continuous iteration of the model to optimize the target prediction – a process called ‘end-to-end learning’ – has led to state-ofthe-art results in many fields. Although usage of embeddings is well described in the bioinformatics literature, the potential of end-to-end learning for single amino acids, as compared to more classical manually-curated encoding strategies, has not been systematically addressed. To this end, we compared classical encoding matrices, namely one-hot, VHSE8 and BLOSUM62, to end-to-end learning of amino acid embeddings for two different prediction tasks using three widely used architectures, namely recurrent neural networks (RNN), convolutional neural networks (CNN), and the hybrid CNN-RNN. Results: By using different deep learning architectures, we show that end-to-end learning is on par with classical encodings for embeddings of the same dimension even when limited training data is available, and might allow for a reduction in the embedding dimension without performance loss, which is critical when deploying the models to devices with limited computational capacities. We found that the embedding dimension is a major factor in controlling the model performance. Surprisingly, we observed that deep learning models are capable of learning from random vectors of appropriate dimension. Conclusion: Our study shows that end-to-end learning is a flexible and powerful method for amino acid encoding. Further, due to the flexibility of deep learning systems, amino acid encoding schemes should be benchmarked against random vectors of the same dimension to disentangle the information content provided by the encoding scheme from the distinguishability effect provided by the scheme.

Hesham ElAbd↗

Simulation of Fatigue Behavior of High Temperature Metal Matrix Composites

A generalized relatively new approach is described for the computational simulation of fatigue behavior of high temperature metal matrix composites (HT-MMCs). This theory is embedded in a specialty-purpose computer code. The effectiveness of the computer code to predict the fatigue behavior of HT-MMCs is demonstrated by applying it to a silicon-fiber/titanium-matrix HT-MMC. Comparative results are shown for mechanical fatigue, thermal fatigue, thermomechanical (in-phase and out-of-phase) fatigue, as well as the effects of oxidizing environments on fatigue life. These results show that the new approach reproduces available experimental data remarkably well.

Tong, Mike T.↗

Integrating subsystem embedding subalgebras and coupled cluster Green’s function: a theoretical foundation for quantum embedding in excitation manifold

Here, in this study, we introduce a novel approach to coupled-cluster Green's function (CCGF) embedding by seamlessly integrating conventional CCGF theory with the state-of-the-art sub-system embedding sub-algebras coupled cluster (SES-CC) formalism. This integration focuses primarily on delineating the characteristics of the sub-system and the corresponding segments of the Green's function, defined explicitly by active orbitals. Crucially, our work involves the adaptation of the SES-CC paradigm, addressing the left eigenvalue problem through a distinct form of Hamiltonian similarity transformation. This advancement not only facilitates a comprehensive representation of the interaction between the embedded sub-system and its surrounding environment but also paves the way for the quantum mechanical description of multiple embedded domains, particularly by employing the emergent quantum flow algorithms. Our theoretical underpinnings further set the stage for a generalization to multiple embedded sub-systems. This expansion holds significant promise for the exploration and application of non-equilibrium quantum systems, enhancing the understanding of system–environment interactions. In doing so, the research underscores the potential of SES-CC embedding within the realm of quantum computations and multi-scale simulations, promising a good balance between accuracy and computational efficiency.

97 MATHEMATICS AND COMPUTING↗

Solution of steady and unsteady transonic-vortex flows using Euler and full-potential equations

Two methods are presented for inviscid transonic flows: unsteady Euler equations in a rotating frame of reference for transonic-vortex flows and integral solution of full-potential equation with and without embedded Euler domains for transonic airfoil flows. The computational results covered: steady and unsteady conical vortex flows; 3-D steady transonic vortex flow; and transonic airfoil flows. The results are in good agreement with other computational results and experimental data. The rotating frame of reference solution is potentially efficient as compared with the space fixed reference formulation with dynamic gridding. The integral equation solution with embedded Euler domain is computationally efficient and as accurate as the Euler equations.

Kandil, Osama A.↗

A Moving Embedded Boundary Approach for the Compressible Navier-Stokes Equations in a Block-Structured Adaptive Refinement Framework

A computational technique has been developed to perform compressible flow simulations involving moving boundaries using an embedded boundary approach within the block-structured adaptive mesh refinement (SAMR) framework of AMReX [1], [91], [92]. We leverage the SAMR capability to obtain quantitatively accurate results whilst using robust, second-order finite volume schemes. A conservative, unsplit, cut-cell approach is utilized and a ghost-cell approach is developed for computing the flux on the moving, embedded boundary faces. A third-order least-squares formulation has been developed to compute the wall velocity gradients, and was found to significantly improve the performance of the solver in terms of the quantitative comparison of surface quantities such as the skin friction coefficient. Various test cases are performed to validate the method, and compared with analytical, experimental, and other numerical results in literature. Inviscid and viscous test cases are performed that span a wide regime of flow speeds - acoustic (harmonically pulsating sphere), smooth flows (expansion fan created by a receding piston) and flows with shocks (shock-cylinder interaction, shock-wedge interaction, pitching NACA 0012 airfoil and shock-cone interaction). A closed system with moving boundaries - an oscillating piston in a cylinder, showed that the percentage error in mass within the system decreases with refinement, demonstrating that the numerical scheme is conservative with grid refinement, but is not discretely conservative. Viscous test cases involve that of a horizontally moving cylinder at Re = 40, an inline oscillating cylinder at Re = 100, and a transversely oscillating cylinder at Re = 185. The judicious use of adaptive mesh refinement with appropriate refinement criteria to capture the regions of interest leads to well-resolved flow features, and good quantitative comparison is observed with the results available in literature.

adaptive refinement↗

Fiber Composite Sandwich Thermostructural Behavior - Computational Simulation

Four computational simulation methods with different levels of sophistication were used to simulate thermal behavior and structural changes of composite sandwich panels with a honeycomb core subjected to a variety of environmental effects. The models on thich these methods are based include three-dimensional finite-element modeling, three-dimensional finite-element modeling assuming a homogeneous core, laminate theory, and simple equations for predicting the equivalent properties of the honeycomb core. A procedure was developed and embedded in a composite mechanics computer code, which made it possile to conduct parametric studies to determine 'optimum' composite sandwich configurations for specific applications. The procedure was applied for the evaluation of composite sandwich behavior at the global, local, laminate, ply, and micromechanics levels when the composite sandwich is subjected to hygral, thermal, and mechanical loading environments.

Chamis, Christos C.↗