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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS1997

An Adaptive Flow Solver for Air-Borne Vehicles Undergoing Time-Dependent Motions/Deformations

This report describes a concurrent Euler flow solver for flows around complex 3-D bodies. The solver is based on a cell-centered finite volume methodology on 3-D unstructured tetrahedral grids. In this algorithm, spatial discretization for the inviscid convective term is accomplished using an upwind scheme. A localized reconstruction is done for flow variables which is second order accurate. Evolution in time is accomplished using an explicit three-stage Runge-Kutta method which has second order temporal accuracy. This is adapted for concurrent execution using another proven methodology based on concurrent graph abstraction. This solver operates on heterogeneous network architectures. These architectures may include a broad variety of UNIX workstations and PCs running Windows NT, symmetric multiprocessors and distributed-memory multi-computers. The unstructured grid is generated using commercial grid generation tools. The grid is automatically partitioned using a concurrent algorithm based on heat diffusion. This results in memory requirements that are inversely proportional to the number of processors. The solver uses automatic granularity control and resource management techniques both to balance load and communication requirements, and deal with differing memory constraints. These ideas are again based on heat diffusion. Results are subsequently combined for visualization and analysis using commercial CFD tools. Flow simulation results are demonstrated for a constant section wing at subsonic, transonic, and a supersonic case. These results are compared with experimental data and numerical results of other researchers. Performance results are under way for a variety of network topologies.

Singh, Jatinder↗
NASA NTRS2004

Turbofan Engine Simulated in a Graphical Simulation Environment

Recently, there has been an increase in the development of intelligent engine technology with advanced active component control. The computer engine models used in these control studies are component-level models (CLM), models that link individual component models of state space and nonlinear algebraic equations, written in a computer language such as Fortran. The difficulty faced in performing control studies on Fortran-based models is that Fortran is not supported with control design and analysis tools, so there is no means for implementing real-time control. It is desirable to have a simulation environment that is straightforward, has modular graphical components, and allows easy access to health, control, and engine parameters through a graphical user interface. Such a tool should also provide the ability to convert a control design into real-time code, helping to make it an extremely powerful tool in control and diagnostic system development. Simulation time management is shown: Mach number versus time, power level angle versus time, altitude versus time, ambient temperature change versus time, afterburner fuel flow versus time, controller and actuator dynamics, collect initial conditions, CAD output, and component-level model: CLM sensor, CAD input, and model output. The Controls and Dynamics Technologies Branch at the NASA Glenn Research Center has developed and demonstrated a flexible, generic turbofan engine simulation platform that can meet these objectives, known as the Modular Aero-Propulsion System Simulation (MAPSS). MAPSS is a Simulink-based implementation of a Fortran-based, modern high pressure ratio, dual-spool, low-bypass, military-type variable-cycle engine with a digital controller. Simulink (The Mathworks, Natick, MA) is a computer-aided control design and simulation package allows the graphical representation of dynamic systems in a block diagram form. MAPSS is a nonlinear, non-real-time system composed of controller and actuator dynamics (CAD) and component-level model (CLM) modules. The controller in the CAD module emulates the functionality of a digital controller, which has a typical update rate of 50 Hz. The CLM module simulates the dynamics of the engine components and uses an update rate of 2500 Hz, which is needed to iterate to balance mass and energy among system components. The actuators in the CAD module use the same sampling rate as those in the CLM. Two graphs of normalized spool speed versus time in seconds and one graph of normalized average metal temperature versus time in seconds is shown. MAPSS was validated via open-loop and closed-loop comparisons with the Fortran simulation. The preceding plots show the normalized results of a closed-loop comparison looking at three states of the model: low-pressure spool speed, high-pressure spool speed, and the average metal temperature measured from the combustor to the high-pressure turbine. In steady state, the error between the simulations is less than 1 percent. During a transient, the difference between the simulations is due to a correction in MAPSS that prevents the gas flow in the bypass duct inlet from flowing forward instead of toward the aft end, which occurs in the Fortran simulation. A comparison between MAPSS and the Fortran model of the bypass duct inlet flow for power lever angles greater than 35 degrees is shown.

Parker, Khary I.↗
NASA NTRSDate not supplied

Aerial Vehicle Routing and Scheduling for UAS Traffic Management: A Monte Carlo Tree Search Approach

Numerous unmanned aircraft systems operating at low altitudes to deliver goods and services may one day become ubiquitous in our cities. In the Unmanned Aircraft Systems (UAS) Traffic Management (UTM) framework, such a concept is envisioned, where aerial vehicles operate beyond visual line of sight (BVLOS) within specifically reserved and time stamped “corridors” in the airspace. For example, these corridors or operational intent volumes can connect an aerial vehicle’s origin site to its destination site for package delivery operations. There may also be more than one corridor available for an aerial vehicle to choose from and often different corridors may intersect with one another. Thus, it is imperative to ensure flight trajectories belonging to different aerial vehicles are not in conflict. Per the UTM CONOPs, we assume that a vehicle almost always stays inside its corridor or operational volume. This work provides a framework for strategic deconfliction of UTM or package delivery drones, where we schedule the departure time of all vehicles subject to various temporal constraints (including the corridor deconfliction at the intersections). We present the “multi-route weighted package delivery problem” which serves as an exemplifying model for strategic deconfliction in UTM. In the multi-route weighted package delivery problem, a graph network is given which consists of a set of depots (source) and drop-off (destination) nodes, with multiple routes (defined as a sequence of waypoints) connecting the depots to drop-off nodes. In addition, routes are weighted by the associated ground risk and total travel distance for package delivery. The goal is for a known set of aerial vehicles to depart from the depots, choose a route and take off time, while avoiding conflicts with other aerial vehicles, and minimizing both risk and distance traveled. We provide a mixed integer linear programming (MILP) formulation of the problem, as well as a heuristic solution based on Monte Carlo Tree Search (MCTS) – a method used in game theory and artificial intelligence – to overcome limitations inherent to optimal solvers. Computational results show the advantages of using MCTS over the MILP formulation; the former can provide a sub-optimal solution quickly, and may sometimes even reach an optimal solution, whereas the latter may not even produce a solution in reasonable time. Furthermore, results from both the MILP formulation and MCTS methods were validated using a preliminary agent-based simulator implementing the UTM concept of operations. Thus, the MCTS method can be seen as a scalable solution to the complex multi-route weighted package delivery problem and may possibly be extended to similar complex optimization problems.

Kenny Chour↗
DOE OSTI2021

The future evolution of energy-water-agriculture interconnectivity across the US

Abstract Energy, water, and agricultural resources across the globe are highly interconnected. This interconnectivity poses science challenges, such as understanding and modeling interconnections, as well as practical challenges, such as efficiently managing interdependent resource systems. Using the US as an example, this study seeks to define and explore how interconnectivity evolves over space and time under a range of influences. Concepts from graph theory and input–output analysis are used to visualize and quantify key intersectoral linkages using two new indices: the ‘Interconnectivity Magnitude Index’ and the ‘Interconnectivity Spread Index’. Using the Global Change Analysis Model (GCAM-USA), we explore the future evolution of these indices under four scenarios that explore a range of forces, including socioeconomic and technological change. Analysis is conducted at both national and state level spatial scales from 2015 to 2100. Results from a Reference scenario show that resource interconnectivity in the US is primarily driven by water use amongst different sectors, while changes in interconnectivity are driven by a decoupling of the water and electricity systems, as power plants become more water-efficient over time. High population and GDP growth results in relatively more decoupling of sectors, as a larger share of water and energy is used outside of interconnected sector feedback loops. Lower socioeconomic growth results in the opposite trend. Transitioning to a low-carbon economy increases interconnectivity because of the expansion of purpose-grown biomass, which strengthens the connections between water and energy. The results highlight that while some regions may experience similar sectoral stress projections, the composition of the intersectoral connectivity leading to that sectoral stress may call for distinctly different multi-sector co-management strategies. The methodology we introduce here can be applied in diverse geographical and sectoral contexts to enable better understanding of where, when, and how coupling or decoupling between sectors could evolve and be better managed.

Khan, Zarrar (ORCID:0000000281478553)↗
NASA NTRS2009

Hardware Implementation of Serially Concatenated PPM Decoder

A prototype decoder for a serially concatenated pulse position modulation (SCPPM) code has been implemented in a field-programmable gate array (FPGA). At the time of this reporting, this is the first known hardware SCPPM decoder. The SCPPM coding scheme, conceived for free-space optical communications with both deep-space and terrestrial applications in mind, is an improvement of several dB over the conventional Reed-Solomon PPM scheme. The design of the FPGA SCPPM decoder is based on a turbo decoding algorithm that requires relatively low computational complexity while delivering error-rate performance within approximately 1 dB of channel capacity. The SCPPM encoder consists of an outer convolutional encoder, an interleaver, an accumulator, and an inner modulation encoder (more precisely, a mapping of bits to PPM symbols). Each code is describable by a trellis (a finite directed graph). The SCPPM decoder consists of an inner soft-in-soft-out (SISO) module, a de-interleaver, an outer SISO module, and an interleaver connected in a loop (see figure). Each SISO module applies the Bahl-Cocke-Jelinek-Raviv (BCJR) algorithm to compute a-posteriori bit log-likelihood ratios (LLRs) from apriori LLRs by traversing the code trellis in forward and backward directions. The SISO modules iteratively refine the LLRs by passing the estimates between one another much like the working of a turbine engine. Extrinsic information (the difference between the a-posteriori and a-priori LLRs) is exchanged rather than the a-posteriori LLRs to minimize undesired feedback. All computations are performed in the logarithmic domain, wherein multiplications are translated into additions, thereby reducing complexity and sensitivity to fixed-point implementation roundoff errors. To lower the required memory for storing channel likelihood data and the amounts of data transfer between the decoder and the receiver, one can discard the majority of channel likelihoods, using only the remainder in operation of the decoder. This is accomplished in the receiver by transmitting only a subset consisting of the likelihoods that correspond to time slots containing the largest numbers of observed photons during each PPM symbol period. The assumed number of observed photons in the remaining time slots is set to the mean of a noise slot. In low background noise, the selection of a small subset in this manner results in only negligible loss. Other features of the decoder design to reduce complexity and increase speed include (1) quantization of metrics in an efficient procedure chosen to incur no more than a small performance loss and (2) the use of the max-star function that allows sum of exponentials to be computed by simple operations that involve only an addition, a subtraction, and a table lookup. Another prominent feature of the design is a provision for access to interleaver and de-interleaver memory in a single clock cycle, eliminating the multiple clock-cycle latency characteristic of prior interleaver and de-interleaver designs.

Moision, Bruce↗
DOE OSTI2026

Powered By ERAD [Slides]

Energy Resilience Analysis for Distribution Power System (ERAD) is a free, open-source Python toolkit for estimating the energy and service impacts of hazards like earthquakes and flooding. It uses a graph-based approach to capture high resolution connectivity among the grid, critical services, and customers and rapidly compute household level metrics and aggregated statistics across large distribution systems. It uses asset fragility curves that relate hazard severity to survival probability for power system equipment including cables, transformers, substations, etc. The tool is designed to be modular and extensible, allowing it to interface with third-party hazard simulators and integrate into broader resilience analysis workflows. ERAD enables researchers, students, communities, distribution utilities, and other stakeholders to understand hazard impacts and evaluate the effectiveness of different programs to improve energy resilience. The webinar was hosted by NLR researcher Aadil Latif.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS2000

Engineering and Abuse Testing of Panasonic Lithium-Ion Battery and Cells

This viewgraph presentation reviews the performance testing of Lithium Ion batteries and cells under different conditions of charge and discharge. The tests show that the 0.5 C rate of charge and discharge might be the ideal condition for long term cycling. It reviews the issues of overcharge and overdischarge of the cells. The cells and the battery have adequate protection under both conditions to prevent any catastrophic occurrences. Temperatures above 150 C are required to vent the cells or cause a thermal runaway, Since this situation is non-credible in the cabin of the Space Shuffle or ISS this should not pose a problem. The presentation includes graphs and charts showing the charge and discharge capacities of the battery and also the current and voltage profiles. A view of a circuit board which contains the controlling mechanism for the battery is also shown.

Jeevarajan, Judith A.↗
DOE OSTI2023

A unified understanding of minimum lattice thermal conductivity

Here, we propose a first-principles model of minimum lattice thermal conductivity ($κ^{min}_L$) based on a unified theoretical treatment of thermal transport in crystals and glasses. We apply this model to thousands of inorganic compounds and find a universal behavior of $κ^{min}_L$ in crystals in the high-temperature limit: The isotropically averaged $κ^{min}_L$ is independent of structural complexity and bounded within a range from ~0.1 to ~2.6 W/(m K), in striking contrast to the conventional phonon gas model which predicts no lower bound. We unveil the underlying physics by showing that for a given parent compound, $κ^{min}_L$ is bounded from below by a value that is approximately insensitive to disorder, but the relative importance of different heat transport channels (phonon gas versus diffuson) depends strongly on the degree of disorder. Moreover, we propose that the diffuson-dominated $κ^{min}_L$ in complex and disordered compounds might be effectively approximated by the phonon gas model for an ordered compound by averaging out disorder and applying phonon unfolding. With these insights, we further bridge the knowledge gap between our model and the well-known Cahill–Watson–Pohl (CWP) model, rationalizing the successes and limitations of the CWP model in the absence of heat transfer mediated by diffusons. Finally, we construct graph network and random forest machine learning models to extend our predictions to all compounds within the Inorganic Crystal Structure Database (ICSD), which were validated against thermoelectric materials possessing experimentally measured ultralow κ L . Our work offers a unified understanding of $κ^{min}_L$, which can guide the rational engineering of materials to achieve .

42 ENGINEERING↗
NASA NTRS1993

A Report on Stochastic Fairness Queueing (SFQ) Experiments

SRI International (SRI) has developed an improved queueing algorithm, known as Stochastic Fairness Queueing (SFQ), for best-effort traffic (i.e., traffic that does not require any guaranteed service). SFQ is a probablistic variant of strict fair queueing where instead of a single queue being allocated per flow, a fixed number of queues are used and a hash function maps the IP source and destination to a particular queue. A seed to the hash function is also perturbed occasionally to help distribute the flows amongst different queues when more than one flow maps to the same queue during the lifetime of the flow. SFQ provides 'fair' access by trying to ensure that each flow from source to destination host obtains equal access to the available bandwidth. This report covers a series of experiments performed on DARTnet evaluating the behavior and performance of SFQ against a FIFO queueing discipline. These experiments were designed to show SFQ's advantages and performance, and include tests demonstrating: Fair utilization of available resources; Starvation prevention; Graceful degradation under overload conditions; and Resource usage. In general, the experiments do show that SFQ is better than FIFO queueing at allocating bandwidth equally among a set of flows. SFQ also prevents a stream from dominating the available bandwidth, which seems to be a tendency with FIFO queueing (i.e., if a flow demands more than its share of the available bandwidth, with FIFO queueing that stream receives a disproportionate amount when compared to flows demanding less than their share). Furthermore, SFQ seems to reward 'nice' users of the network by providing a lower variance in delay and more throughput when their resource demand is less than their available share. Both SFQ and FIFO queueing seem to degrade fairly well as the network becomes saturated and to recover well as the network becomes less congested. Not unexpectedly, FIFO queueing is a little more efficient than SFQ-the delays are less and the throughput slightly higher because SFQ requires more processing. However, the performance difference between the two queueing disciplines is relatively small. However, the experiments do point out some interesting behavior. FIFO queueing can behave better than SFQ with seed perturbation. We recommend further evaluation of the hash function and the seed perturbation technique. There are probably weaknesses in their current selection that cause this unexpected behavior. SFQ also seems to possess good scaling properties. To verify this, more experiments with a larger number of streams from more hosts need to be executed and examined, including the staggered introduction of streams. Staggering the streams may prove important, because graphs in the degradation experiment revealed some unexpected increases and decreases in throughput, which should be examined. This may again be due to the interaction of the hash function with the seed perturbation but it may also be related to some other unknown problem.

Denny, Barbara A.↗
NASA NTRSDate not supplied

Determining the Most Influencing Medical Conditions in MEDPRAT’s SIN Directed Graph

INTRODUCTION: The Susceptibility Inference Network (SIN) is a network of medical conditions, part of the Medical Extensible Probabilistic Risk Assessment Tool (MEDPRAT) developed by NASA to assess human health and medical risk to space exploration missions. The SIN is subject matter expert informed and acts as a prototype that provides relationships and dependencies between events modeled by MEDPRAT. Each vertex in the SIN has a weight which evaluates the severity of having the condition regardless of the progression from or to that condition. In this presentation, we consider two statistics to measure that stand alone risk: Quality Time Lost (QTL) and Loss of Crew Life (LOCL). Our goal is to identify the medical conditions that contribute the most to crew members QTL and LOCL risks due to progression of conditions in the network. We investigate how different computation parameters result in different condition rankings and address the choice of parameters that allows appropriate interventions to ensure space mission success. METHODS: The Katz score, one of many centrality measures created for ranking purposes in network analysis, takes into account all possible walks through the network, penalizing each additional step in a walk by a factor α called the Katz parameter. The literature does not provide specific values for the choice of α. We derive an analytical relationship between α and the maximum path length which has influence on the Katz score and ranking. Based on the probability of progression of each condition in the SIN, we identify that maximum path length of interest and calculate α that is then used in the Katz formula to rank the conditions in the SIN. RESULTS AND CONCLUSION: The effective probabilities of the SIN matrix generally fall below 10−6, which is below the level of the least influencing condition in the set. This corresponds to the probability of at most six consecutive progressions of a condition. Consequently, we calculate the Katz Parameter α and get 0.32. We rank the medical conditions and find that Acute Radiation Symptom is the condition the most prone to contribute to quality time loss due to progression.

risk analysis↗
DOE OSTI2026

Close-Out Project Description for Koepke's Dept of Energy grant DE-SC0021405

Objectives: To establish, for lab & space conditions, EM-IEDDI’s (electromagnetic shear-driven instability's) dispersion relation, unstable range, instability threshold, and mode characteristics, we need LAPD’s Alfven-wave-favorable electromagnetic-style conditions, including higher "beta" (0.001 < beta ≤ 0.3) and low-collisionality. Also, we attempted to intentionally launch or spontaneously destabilize compressional and shear Alfven waves in the strong, localized, perpendicular-velocity-shear region at the interface between coaxial plasmas (one plasma cylinder inside an outer, otherwise hollow, tube, each having a different, controllable, value of plasma electrostatic potential, i.e., “space” potential (not to be confused with the temperature-dependent “floating” potential of an object immersed in the plasma). Nonlinear wave-wave interactions between same-family (EM-IEDD or Alfven) and cross-family (EM-IEDD-with-Alfven) fluctuations were targeted for documentation over a range of spectral overlap. Although laboratory experiments were conducted, the following theoretical work was left unfinished: Analytical non-modal prediction Computational non-modal prediction Check to see if Mikhailenko’s theory formulation leads to his published graphs

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1947

Scale effect and optimum relations for sea surface planning

From the general dimensional and mechanical similarity theory it follows that a condition of steady motion of a given shape\bottom with constant speed on the surface of water is determined by four nondimensional parameters. By considering the various systems of independent parameters which are applied in theory and practice and special tests, there is determined their mutual relations and their suitability as planning characteristics. In studying the scale effect on the basis of the Prnndtl formula for the friction coefficient for a turbulent condition the order of magnitude is given of the error in applying the model data to full scale in the case of a single-step bottom For a bottom of complicated shape it is shown how from the test data of the hydrodynamic characteristics for one speed with various loads, or one load with various speeds, there may be obtained by simple computation with good approximation the hydrodynamic characteristics for a different speed or for a different load. (These considerations may be of use in solving certain problems on the stability of planning.) This permits extrapolating the curve of resistance against speed for large speeds inaccessible in the tank tests or for other loads which were not tested. The data obtained by computation are in good agreement with the test results. Problems regarding the optimum trim angle or the optimum width in the case of planning of a flat plate are considered from the point of view of the minimum resistance for a given load on the water and planning speeds. Formulas and graphs are given for the optimum value of the planning coefficient and the corresponding values of the trim angle and width of the flat plate.

Sedov, L.↗
DOE OSTI2024

Compiling Quantum Circuits for Dynamically Field-Programmable Neutral Atoms Array Processors

Dynamically field-programmable qubit arrays (DPQA) have recently emerged as a promising platform for quantum information processing. In DPQA, atomic qubits are selectively loaded into arrays of optical traps that can be reconfigured during the computation itself. Leveraging qubit transport and parallel, entangling quantum operations, different pairs of qubits, even those initially far away, can be entangled at different stages of the quantum program execution. Such reconfigurability and non-local connectivity present new challenges for compilation, especially in the layout synthesis step which places and routes the qubits and schedules the gates. In this paper, we consider a DPQA architecture that contains multiple arrays and supports 2D array movements, representing cutting-edge experimental platforms. Within this architecture, we discretize the state space and formulate layout synthesis as a satisfiability modulo theories problem, which can be solved by existing solvers optimally in terms of circuit depth. For a set of benchmark circuits generated by random graphs with complex connectivities, our compiler OLSQ-DPQA reduces the number of two-qubit entangling gates on small problem instances by 1.7x compared to optimal compilation results on a fixed planar architecture. To further improve scalability and practicality of the method, we introduce a greedy heuristic inspired by the iterative peeling approach in classical integrated circuit routing. Using a hybrid approach that combined the greedy and optimal methods, we demonstrate that our DPQA-based compiled circuits feature reduced scaling overhead compared to a grid fixed architecture, resulting in 5.1X less two-qubit gates for 90 qubit quantum circuits. These methods enable programmable, complex quantum circuits with neutral atom quantum computers, as well as informing both future compilers and future hardware choices.

Physics↗
NASA NTRS1990

Surrogate oracles, generalized dependency and simpler models

Software reliability models require the sequence of interfailure times from the debugging process as input. It was previously illustrated that using data from replicated debugging could greatly improve reliability predictions. However, inexpensive replication of the debugging process requires the existence of a cheap, fast error detector. Laboratory experiments can be designed around a gold version which is used as an oracle or around an n-version error detector. Unfortunately, software developers can not be expected to have an oracle or to bear the expense of n-versions. A generic technique is being investigated for approximating replicated data by using the partially debugged software as a difference detector. It is believed that the failure rate of each fault has significant dependence on the presence or absence of other faults. Thus, in order to discuss a failure rate for a known fault, the presence or absence of each of the other known faults needs to be specified. Also, in simpler models which use shorter input sequences without sacrificing accuracy are of interest. In fact, a possible gain in performance is conjectured. To investigate these propositions, NASA computers running LIC (RTI) versions are used to generate data. This data will be used to label the debugging graph associated with each version. These labeled graphs will be used to test the utility of a surrogate oracle, to analyze the dependent nature of fault failure rates and to explore the feasibility of reliability models which use the data of only the most recent failures.

Wilson, Larry↗
NASA NTRS1990

Optimal trajectories for an aerospace plane. Part 2: Data, tables, and graphs

Data, tables, and graphs relative to the optimal trajectories for an aerospace plane are presented. A single-stage-to-orbit (SSTO) configuration is considered, and the transition from low supersonic speeds to orbital speeds is studied for a single aerodynamic model (GHAME) and three engine models. Four optimization problems are solved using the sequential gradient-restoration algorithm for optimal control problems: (1) minimization of the weight of fuel consumed; (2) minimization of the peak dynamic pressure; (3) minimization of the peak heating rate; and (4) minimization of the peak tangential acceleration. The above optimization studies are carried out for different combinations of constraints, specifically: initial path inclination that is either free or given; dynamic pressure that is either free or bounded; and tangential acceleration that is either free or bounded.

Miele, Angelo↗
NASA NTRS2000

Analysis of Complexity Evolution Management and Human Performance Issues in Commercial Aircraft Automation Systems

Autoflight systems in the current generation of aircraft have been implicated in several recent incidents and accidents. A contributory aspect to these incidents may be the manner in which aircraft transition between differing behaviours or 'modes.' The current state of aircraft automation was investigated and the incremental development of the autoflight system was tracked through a set of aircraft to gain insight into how these systems developed. This process appears to have resulted in a system without a consistent global representation. In order to evaluate and examine autoflight systems, a 'Hybrid Automation Representation' (HAR) was developed. This representation was used to examine several specific problems known to exist in aircraft systems. Cyclomatic complexity is an analysis tool from computer science which counts the number of linearly independent paths through a program graph. This approach was extended to examine autoflight mode transitions modelled with the HAR. A survey was conducted of pilots to identify those autoflight mode transitions which airline pilots find difficult. The transitions identified in this survey were analyzed using cyclomatic complexity to gain insight into the apparent complexity of the autoflight system from the perspective of the pilot. Mode transitions which had been identified as complex by pilots were found to have a high cyclomatic complexity. Further examination was made into a set of specific problems identified in aircraft: the lack of a consistent representation of automation, concern regarding appropriate feedback from the automation, and the implications of physical limitations on the autoflight systems. Mode transitions involved in changing to and leveling at a new altitude were identified across multiple aircraft by numerous pilots. Where possible, evaluation and verification of the behaviour of these autoflight mode transitions was investigated via aircraft-specific high fidelity simulators. Three solution approaches to concerns regarding autoflight systems, and mode transitions in particular, are presented in this thesis. The first is to use training to modify pilot behaviours, or procedures to work around known problems. The second approach is to mitigate problems by enhancing feedback. The third approach is to modify the process by which automation is designed. The Operator Directed Process forces the consideration and creation of an automation model early in the design process for use as the basis of the software specification and training.

Vakil, Sanjay S.↗
DOE OSTI2020

OpenABLext: An automatic code generation framework for agent-based simulations on CPU-GPU-FPGA heterogeneous platforms

The execution of agent-based simulations (ABSs) on hardware accelerator devices such as graphics processing units (GPUs) has been shown to offer great performance potentials. However, in heterogeneous hardware environments, it can become increasingly difficult to find viable partitions of the simulation and provide implementations for different hardware devices. To automate this process, we present OpenABLext, an extension to OpenABL, a model specification language for ABSs. By providing a device-aware OpenCL backend, OpenABLext enables the co-execution of ABS on heterogeneous hardware platforms consisting of central processing units, GPUs, and field programmable gate arrays (FPGAs).We present a novel online dispatching method that efficiently profiles partitions of the simulation during run-time to optimize the hardware assignment while using the profiling results to advance the simulation itself. In addition, OpenABLext features automated conflict resolution based on user-specified rules, supports graph-based simulation spaces, and utilizes an efficient neighbor search algorithm. We show the improved performance of OpenABLext and demonstrate the potential of FPGAs in the context of ABS. We illustrate how co-execution can be used to further lower execution times. OpenABLext can be seen as an enabler to tap the computing power of heterogeneous hardware platforms for ABS.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Understanding the effect of density functional choice and van der Waals treatment on predicting the binding configuration, loading, and stability of amine-grafted metal organic frameworks

Metal organic frameworks (MOFs) are crystalline, three-dimensional structures with high surface areas and tunable porosities. Made from metal nodes connected by organic linkers, the exact properties of a given MOF are determined by node and linker choice. MOFs hold promise for numerous applications, including gas capture and storage. M2(4,4′-dioxidobiphenyl-3,3′-dicarboxylate)—henceforth simply M2(dobpdc), with M = Mg, Mn, Fe, Co, Ni, Cu, or Zn—is regarded as one of the most promising structures for CO2 capture applications. Further modification of the MOF with diamines or tetramines can significantly boost gas species selectivity, a necessity for the ultra-dilute CO2 concentrations in the direct-air capture of CO2. There are countless potential diamines and tetramines, paving the way for a vast number of potential sorbents to be probed for CO2 adsorption properties. The number of amines and their configuration in the MOF pore are key drivers of CO2 adsorption capacity and kinetics, and so a validation of computational prediction of these quantities is required to suitably use computational methods in the discovery and screening of amine-functionalized sorbents. In this work, we study the predictive accuracy of density functional theory and related calculations on amine loading and configuration for one diamine and two tetramines. In particular, we explore the Perdew–Burke–Ernzerhof (PBE) functional and its formulation for solids (PBEsol) with and without the Grimme-D2 and Grimme-D3 pairwise corrections (PBE+D2/3 and PBEsol+D2/3), two revised PBE functionals with the Grimme-D2 and Grimme-D3 pairwise corrections (RPBE+D2/3 and revPBE+D2/3), and the nonlocal van der Waals correlation (vdW-DF2) functional. We also investigate a universal graph deep learning interatomic potential’s (M3GNet) predictive accuracy for loading and configuration. These results allow us to identify a useful screening procedure for configuration prediction that has a coarse component for quick evaluation and a higher accuracy component for detailed analysis. Our general observation is that the neural network-based potential can be used as a high-level and rapid screening tool, whereas PBEsol+D3 gives a completely qualitatively predictive picture across all systems studied, and can thus be used for high accuracy motif predictions. We close by briefly exploring the predictions of relative thermal stability for the different functionals and dispersion corrections.

Chemistry↗