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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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At least 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Multi-objective goal-directed optimization of de novo stable organic radicals for aqueous redox flow batteries

Abstract Advances in the field of goal-directed molecular optimization offer the promise of finding feasible candidates for even the most challenging molecular design applications. One example of a fundamental design challenge is the search for novel stable radical scaffolds for an aqueous redox flow battery that simultaneously satisfy redox requirements at the anode and cathode, as relatively few stable organic radicals are known to exist. To meet this challenge, we develop a new open-source molecular optimization framework based on AlphaZero coupled with a fast, machine-learning-derived surrogate objective trained with nearly 100,000 quantum chemistry simulations. The objective function comprises two graph neural networks: one that predicts adiabatic oxidation and reduction potentials and a second that predicts electron density and local three-dimensional environment, previously shown to be correlated with radical persistence and stability. With no hard-coded knowledge of organic chemistry, the reinforcement learning agent finds molecule candidates that satisfy a precise combination of redox, stability and synthesizability requirements defined at the quantum chemistry level, many of which have reasonable predicted retrosynthetic pathways. The optimized molecules show that alternative stable radical scaffolds may offer a unique profile of stability and redox potentials to enable low-cost symmetric aqueous redox flow batteries.

25 ENERGY STORAGE↗
DOE OSTI2021

The PetscSF Scalable Communication Layer

PetscSF, the communication component of the Portable, Extensible Toolkit for Scientific Computation (PETSc), is designed to provide PETSc's communication infrastructure suitable for exascale computers that utilize GPUs and other accelerators. PetscSF provides a simple application programming interface (API) for managing common communication patterns in scientific computations by using a star-forest graph representation. PetscSF supports several implementations based on MPI and NVSHMEM, whose selection is based on the characteristics of the application or the target architecture. An efficient and portable model for network and intra-node communication is essential for implementing large-scale applications. The Message Passing Interface, which has been the de facto standard for distributed memory systems, has developed into a large complex API that does not yet provide high performance on the emerging heterogeneous CPU-GPU-based exascale systems. Here, we discuss the design of PetscSF, how it can overcome some difficulties of working directly with MPI on GPUs, and we demonstrate its performance, scalability, and novel features.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Discriminative analysis of schizophrenia patients using graph convolutional networks: A combined multimodal MRI and connectomics analysis

Introduction Recent studies in human brain connectomics with multimodal magnetic resonance imaging (MRI) data have widely reported abnormalities in brain structure, function and connectivity associated with schizophrenia (SZ). However, most previous discriminative studies of SZ patients were based on MRI features of brain regions, ignoring the complex relationships within brain networks. Methods We applied a graph convolutional network (GCN) to discriminating SZ patients using the features of brain region and connectivity derived from a combined multimodal MRI and connectomics analysis. Structural magnetic resonance imaging (sMRI) and resting-state functional magnetic resonance imaging (rs-fMRI) data were acquired from 140 SZ patients and 205 normal controls. Eighteen types of brain graphs were constructed for each subject using 3 types of node features, 3 types of edge features, and 2 brain atlases. We investigated the performance of 18 brain graphs and used the TopK pooling layers to highlight salient brain regions (nodes in the graph). Results The GCN model, which used functional connectivity as edge features and multimodal features (sMRI + fMRI) of brain regions as node features, obtained the highest average accuracy of 95.8%, and outperformed other existing classification studies in SZ patients. In the explainability analysis, we reported that the top 10 salient brain regions, predominantly distributed in the prefrontal and occipital cortices, were mainly involved in the systems of emotion and visual processing. Discussion Our findings demonstrated that GCN with a combined multimodal MRI and connectomics analysis can effectively improve the classification of SZ at an individual level, indicating a promising direction for the diagnosis of SZ patients. The code is available at https://github.com/CXY-scut/GCN-SZ.git .

Chen, Xiaoyi↗
DOE OSTI2023

Can a deep-learning model make fast predictions of vacancy formation in diverse materials?

The presence of point defects, such as vacancies, plays an important role in materials design. Here, we explore the extrapolative power of a graph neural network (GNN) to predict vacancy formation energies. We show that a model trained only on perfect materials can also be used to predict vacancy formation energies (E vac ) of defect structures without the need for additional training data. Such GNN-based predictions are considerably faster than density functional theory (DFT) calculations and show potential as a quick pre-screening tool for defect systems. To test this strategy, we developed a DFT dataset of 530 E vac consisting of 3D elemental solids, alloys, oxides, semiconductors, and 2D monolayer materials. We analyzed and discussed the applicability of such direct and fast predictions. We applied the model to predict 192 494 E vac for 55 723 materials in the JARVIS-DFT database. Our work demonstrates how a GNN-model performs on unseen data.

2D materials↗
DOE OSTI2026

Improving ProtoDUNE pion cross-section measurements with NuGraph Michel-electron tagging

Understanding hadron-argon interactions is essential for precise neutrino energy reconstruction and final-state interaction modeling in liquid-argon time projection chamber (LArTPC) experiments such as DUNE. In particular, pion absorption and charge-exchange processes constitute significant sources of systematic uncertainty in neutrino oscillation measurements. ProtoDUNE-SP, a large-scale LArTPC prototype operated at the CERN Neutrino Platform and exposed to charged-particle test beams in the few-GeV range, enables direct measurements of these processes. This work focuses on the measurement of differential cross sections for pion absorption and charge exchange using the 2 GeV/c pion beam data from the ProtoDUNE-SP run. A key component of this analysis is the identification of Michel electrons from $\pi \rightarrow \mu \rightarrow e$ decay chains, which helps separate different interaction topologies and improves background rejection. Michel electron identification will also assist in reliably calibrating the electromagnetic response in ProtoDUNE-SP data and for the future DUNE detectors. In this analysis, we apply NuGraph to identify Michel electrons. NuGraph is a graph neural network that models detector hits as nodes connected by spatial and temporal edges for particle and topology classification in LArTPC detectors. We first benchmark NuGraph’s Michel electron classification performance using ICEBERG data, a small-scale LArTPC prototype used for DUNE electronics and reconstruction development, and then transfer the approach to ProtoDUNE-SP. This poster presents the analysis strategy, NuGraph-based classification studies, and discusses how these developments are expected to improve the pion cross-section measurement.

Razafinime, Soamasina Herilala [Cincinnati U.] (OR↗
NASA NTRS2012

Wide Range SET Pulse Measurement

A method for measuring a wide range of SET pulses is demonstrated. Use of dynamic logic, faster than ordinary CMOS, allows capture of short pulses. A weighted binning of SET lengths allows measurement of a wide range of pulse lengths with compact circuitry. A pulse-length-conservative pulse combiner tree routes SETs from combinational logic to the measurement circuit, allowing SET measurements in circuits that cannot easily be arranged in long chains. The method is applied to add-multiplex combinational logic, and to an array of NFET routing switches, at .35 micron. Pulses are captured in a chain of Domino Logic AND gates. Propagation through the chain is frozen on the trailing edge by dropping low the second "enable" input to the AND gates. Capacitive loading is increased in the latter stages to create an approximately logarithmic weighted binning, so that a broad range of pulse lengths can be captured with a 10 stage capture chain. Simulations show pulses can be captured which are 1/5th the length of those typically captured with leading edge triggered latch methods, and less than the length of those captured with a trailing edge latch method. After capture, the pulse pattern is transferred to an SEU protected shift register for readout. 64 instances of each of two types of logic are used as targets. One is a full adder with a 4 to 1 mux on its inputs. The other is a 4 x 4 NFET routing matrix. The outputs are passed through buffered XNOR comparators to identify pulses, which are merged in a buffered not-nand (OR) tree designed to avoid pulse absorption as much as possible. The output from each of the two test circuits are input into separate pulse measurement circuits. Test inputs were provided so that the circuit could be bench tested and calibrated. A third SET measurement circuit with no inputs was used to judge the contribution from direct hits on the measurement circuit. Heavy ions were used with an LET range from 12 to 176. At LET of 21 and below, the very small number of SETs were not significantly higher in the test over the control circuits. At higher LET the test circuit SETs are one or two orders of magnitude greater than for the control circuit. The NFET circuit produces more and slightly longer SETs as expected. But the differences do not appear to be significant enough to modify strategies now used to avoid capture of SETs in chips such as FPGAs. Complete data and graphs will be in the full paper / presentation. In the summary figure below left, NOCL is the reference circuit without any input, and number of stages triggered is plotted. Simulation at right shows the smallest pulse captured (stage 2) at about 300 ps. Our conclusion is that the method is promising, but that improvements in the merge network are desirable before applying in a deep submicron process

Shuler, Robert L.↗
DOE OSTI2020

CRNT4SBML: a Python package for the detection of bistability in biochemical reaction networks

Motivation: Signaling pathways capable of switching between two states are ubiquitous within living organisms. They provide the cells with the means to produce reversible or irreversible decisions. Switchlike behavior of biological systems is realized through biochemical reaction networks capable of having two or more distinct steady states which are dependent on initial conditions. Investigation of whether a certain signaling pathway can confer bistability involves a substantial amount of hypothesis testing. The cost of direct experimental testing can be prohibitive. Therefore, constraining the hypothesis space is highly bene?cial. One such methodology is based on Chemical Reaction Network Theory which uses computational techniques to rule out pathways that are not capable of bistability regardless of kinetic constant values and molecule concentrations. Although useful, these methods are complicated from both pureandcomputationalmathematicsperspectives.Thus,theiradoptionisverylimitedamongstbiologists. Results: We brought Chemical Reaction Network Theory approaches closer to experimental biologists by automating all the necessary steps in CRNT4SMBL. The input is based on SBML format which is the community standard for biological pathway communication. The tool parses SBML and derives C-graph representations of the biological pathway with mass action kinetics. Next steps involve an ef?cient search for potential saddle-node bifurcation points using an optimization technique. This type of bifurcation is important as it has the potential of acting as a switching point between two steady states. Finally, if any bifurcation points are present, numerical continuation analysis extends the equilibria branches for generating the diagram. Presence of an S-shaped bifurcation diagram indicates that the pathway acts as a bistable switch for the given optimization parameters. Availability: CRNT4SBML is available via the Python Package Index. The documentation can be found at https://crnt4sbml.readthedocs.io. CRNT4SBML is licensed under the Apache Software License 2.0. Contact: vladislav.petyuk@pnnl.gov

Reyes, Brandon C.↗
NASA NTRS1989

Computation of rarefied hypersonic flows

Numerical techniques for the simulation of hypersonic flows of rarefied gases are examined in an analytical review. The direct-simulation Monte Carlo (DSMC) method developed to interpret measurement data obtained by the Space Shuttle in the SUMS project is described; the fundamental limitations of the DMSC approach are discussed; and modifications to improve the physical plausibility of DSMC predictions are proposed. Particular attention is given to the use of a double-peaked molecular distribution function for the internal flow in the SUMS probe, a downstream vacuum-reservoir condition as a simplifying assumption, and an explicit forward-time centered-space differencing scheme for the discretization of the SUMS problem. Typical simulation results are presented in extensive graphs and briefly characterized.

Cheng, Sin-I↗
DOE OSTI2024

Using Likwid and Byfl to Benchmark Hardware Performance

This paper outlines a benchmarking study conducted during my internship at LANL, focusing on CPU (Computer Processing Unit) and program performance assessment. The primary goal was to gather memory access data using three methods across five polybench kernels The data gathered would then be used to compare and contrast to one another and calculate operational intensity for performance comparisons. Benchmarking tools like Byfl and Likwid were employed, with Byfl offering hardware-independent data through LLVM compiler communication and Likwid directly interacting with computer hardware. The study considered various benchmarking factors, including optimization levels, Big O notation ((n)), CPU diversity and specific kernel equations. Big O notation was utilized to simplify code complexity, with detailed breakdwons of operations and memory components for each polybench application. Specific O(n) equations enabled nuanced kernel compariosns, facilitating the identification of performance variations. CPU efficiency assessments were conducted using Likwid tests on two CPUs. The central focus on code optimization aimed at achieving higher speeds and reduced memory usage through streamlined code. Future work propsoes creating a roofline model, synthesizing benchmarking data into a comprehensive data graph to assist in optimizing code and improving hardware performance. The potential impact on the laboratory or national mission was underscored, emphasizing the importance of optimizing applications and hardware to conserve resources and accelerate program execution. The specific relevance to LANL’s operations in math-intensive fields such as Nuclear Fission, Space Exploration, and Nanotechnology highlights the necessity of efficient benchmarking for resource conservation and proram speed. Overall, this study contributes to the understanding of CPU and program performance, providing insights for future optimization efforts in a laboratory setting

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Adsorbate chemical environment-based machine learning framework for heterogeneous catalysis

Abstract Heterogeneous catalytic reactions are influenced by a subtle interplay of atomic-scale factors, ranging from the catalysts’ local morphology to the presence of high adsorbate coverages. Describing such phenomena via computational models requires generation and analysis of a large space of atomic configurations. To address this challenge, we present Adsorbate Chemical Environment-based Graph Convolution Neural Network (ACE-GCN), a screening workflow that accounts for atomistic configurations comprising diverse adsorbates, binding locations, coordination environments, and substrate morphologies. Using this workflow, we develop catalyst surface models for two illustrative systems: (i) NO adsorbed on a Pt 3 Sn(111) alloy surface, of interest for nitrate electroreduction processes, where high adsorbate coverages combined with low symmetry of the alloy substrate produce a large configurational space, and (ii) OH* adsorbed on a stepped Pt(221) facet, of relevance to the Oxygen Reduction Reaction, where configurational complexity results from the presence of irregular crystal surfaces, high adsorbate coverages, and directionally-dependent adsorbate-adsorbate interactions. In both cases, the ACE-GCN model, trained on a fraction (~10%) of the total DFT-relaxed configurations, successfully describes trends in the relative stabilities of unrelaxed atomic configurations sampled from a large configurational space. This approach is expected to accelerate development of rigorous descriptions of catalyst surfaces under in-situ conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Challenges and Opportunities in Deep Reinforcement Learning With Graph Neural Networks: A Comprehensive Review of Algorithms and Applications

Deep reinforcement learning (DRL) has empowered a variety of artificial intelligence fields, including pattern recognition, robotics, recommendation-systems, and gaming. Similarly, graph neural networks (GNN) have also demonstrated their superior performance in supervised learning for graph-structured data. In recent times, the fusion of GNN with DRL for graph-structured environments has attracted a lot of attention. Here, this paper provides a comprehensive review of these hybrid works. These works can be classified into two categories: (1) algorithmic enhancement, where DRL and GNN complement each other for better utility; (2) application-specific enhancement, where DRL and GNN support each other. This fusion effectively addresses various complex problems in engineering and life sciences. Based on the review, we further analyze the applicability and benefits of fusing these two domains, especially in terms of increasing generalizability and reducing computational complexity. Finally, the key challenges in integrating DRL and GNN, and potential future research directions are highlighted, which will be of interest to the broader machine learning community.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Topology-Dependent Performance of Free-Space Photonic Quantum Networks Under Noise

Photonic quantum communication enables secure and high-fidelity information transfer beyond classical limits, with direct relevance to emerging quantum networks operating in free-space environments. While physical-layer models of depolarizing noise, Gamma–Gamma turbulence statistics, entanglement swapping, and decoy-state QKD security bounds are individually well established, prior work typically treats these components in isolation or under fixed network assumptions. In this work, we develop a unified topology-aware analytical framework that simultaneously integrates free-space optical link budgets, turbulence-induced visibility degradation, depolarizing qubit noise, multi-hop entanglement cascade dynamics, teleportation fidelity thresholds, CHSH nonlocality certification, and asymptotic decoy-state secret key rate bounds across star, mesh, and ring graph structures. Rather than introducing new physical channel models, we demonstrate that identical physical links exhibit fundamentally different end-to-end performance once embedded within different network topologies. Mesh architectures minimize visibility cascade through hop-count reduction but incur quadratic hardware scaling. Star topologies minimize link count but concentrate noise and synchronization overhead at the hub. Ring configurations offer linear hardware scaling with multiplicative fidelity degradation. The results establish topology as a first-order design parameter in near-term free-space quantum networks operating without full quantum repeater infrastructures. While motivated by distributed multi-agent architectures, the framework applies broadly to terrestrial, airborne, and satellite-assisted photonic quantum communication systems.

QKD↗
NASA NTRS1985

Gamma-ray bursters

Current theoretical models developed to explain the observational data (from spaceborne detectors) on gamma-ray bursters are summarized and illustrated with drawings, diagrams, graphs, and photographic images. Although the data are fragmentary and often flawed by instrument defects, models involving neutron stars with strong magnetic fields are generally favored, and it is assumed that most observed bursters lie within the Galaxy. The neutron-star origin of the bursts is suggested by their intensity and rapid variability (implying a very compact high-energy source) and the presence in some burster spectra of a line at 420 keV which is explained by the combination of electron-positron annihilation and gravitational reddening. Consideration is also given to optical flashes observed to occur about once per year in the direction of gamma bursters, and the need for further searches for lower-energy emissions from bursters is stressed.

Schaefer, B. E.↗
NASA NTRS2017

Hydrological Modeling of the Jezero Crater Outlet-Forming Flood

Abundant evidence exists for lakes on Mars both from orbital observations [e.g., 1-3] and in situ exploration [e.g., 4-5]. These lakes can be divided into two classes: those that were hydrologically closed, so their source valley(s) terminated at the basin [3], and those that were hydrologically open, where there was sufficient flow from inlet valley(s) to cause the lake to breach and form an outlet valley [2]. It is easier to be confident from orbital data alone that a standing body of water must have existed in open basins, because there is no other way for their perched outlet valleys to form. The majority of basins fed by valley networks, rather than by isolated inlet valleys, are open [6], with some important exceptions (e.g., Gale Crater). Jezero crater (Fig. 1) is one of the most well-studied open basin paleolakes on Mars, with a breach that re-mains well above the lowest part of the crater floor, and two sedimentary fans at its northwestern margin that are likely deltaic in origin [7-9]. CRISM observations of these sediments indicate they host a variety of alteration minerals [9-11], including smectite and carbonate, and both the mineralogy of the sediments and their settings suggest they have a strong potential for preserving organic materials [10]. As a result, Jezero is a strong candidate landing site for the Mars 2020 rover. Approximate formative discharges have been estimated for its well-preserved western fan (Q approximately 500m3/s) [7], but to our knowledge, no estimates for the dis-charges associated with formation and incision of its outlet valley have been presented. Indeed, only a few studies [e.g., 12-14] have attempted to reconstruct the formation of outlet breaches broadly similar to Jezero anywhere on Mars, despite the apparent commonality of basins with large outlets [e.g., 2]. The outlet valley formed as a dam breach when the lake overflowed. In such an event, the growth and incision of the breach is directly coupled to flood discharge. In the case of Jezero, the discharge through the breach eventually lacked the energy needed to erode through the dam further, preventing complete drainage of the lake. After the initial flood, further incision can take place if additional water flows into, and thus out of, the hydrologically open lake, though the rate of this erosion occurs under more typical fluvial conditions. Despite this qualitative understanding of the process, it is useful to explore numerically what range of model parameters are potentially consistent with obser-vations of the outlet. We ultimately seek to address questions that include: (1) What was the flood hydro-graph?, (2) What sediment transport processes were involved and what can we infer about the erosion process? (3) Can most or all of the Jezero outlet's morphology be explained as a consequence of catastrophic formation, or is additional longer-term erosion required?

geology↗
DOE OSTI2021

Sparse Approximate Multifrontal Factorization with Butterfly Compression for High-Frequency Wave Equations

In this work, we present a fast and approximate multifrontal solver for large-scale sparse linear systems arising from finite-difference, finite-volume or finite-element discretization of high-frequency wave equations. The proposed solver leverages the butterfly algorithm and its hierarchical matrix extension for compressing and factorizing large frontal matrices via graph-distance guided entry evaluation or randomized matrix-vector multiplication-based schemes. Complexity analysis and numerical experiments demonstrate $\mathcal{O}(N\log^2 N)$ computation and $\mathcal{O}(N)$ memory complexity when applied to an $N\times N$ sparse system arising from 3D high-frequency Helmholtz and Maxwell problems.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1983

The elemental and isotopic composition of galactic cosmic ray nuclei

A directly accessible sample of matter which originates outside the solar system is provided by galactic cosmic rays. The present investigation is primarily concerned with progress related to questions raised regarding the similarity or difference between solar system matter and matter coming from outside the solar system. The investigation takes into account U.S. contributions to this topic over the period from 1979 to 1982. The cosmic ray (CR) abundances of all the elements from H to Ni (atomic number Z=1 to 28) have now been measured. Cosmic ray source (CRS) and solar system (SS) elemental compositions are listed in a table, and the ratio of CRS to SS abundance for 21 elements is shown in a graph. There is now clear evidence from CR isotope studies that the nucleosynthesis of CRS material has differed from that of SS material.

Mewaldt, R. A.↗
NASA NTRS2004

Advanced Communications Architecture Demonstration Made Significant Progress

Simulation for a ground station located at 44.5 deg latitude. The Advanced Communications Architecture Demonstration (ACAD) is a concept architecture to provide high-rate Ka-band (27-GHz) direct-to-ground delivery of payload data from the International Space Station. This new concept in delivering data from the space station targets scientific experiments that buffer data onboard. The concept design provides a method to augment the current downlink capability through the Tracking Data Relay Satellite System (TDRSS) Ku-band (15-GHz) communications system. The ACAD concept pushes the limits of technology in high-rate data communications for space-qualified systems. Research activities are ongoing in examining the various aspects of high-rate communications systems including: (1) link budget parametric analyses, (2) antenna configuration trade studies, (3) orbital simulations (see the preceding figure), (4) optimization of ground station contact time (see the following graph), (5) processor and storage architecture definition, and (6) protocol evaluations and dependencies.

Carek, David Andrew↗
NASA NTRSDate not supplied

Growth Curve Parameterization of Metabolic Activity of Yeast Cells for BioSentinel

The goal of the BioSentinel small satellite payload is to measure the effect of deep space radiation on the growth and metabolic activity of yeast cells. Raw test data is generated by fluidics cards containing yeast cells rehydrated at different periods, with metabolic activity measured by the reduction of alamarBlue. Each card well has a sensor array that measures the amount of red, green, and infrared light transmitted through the yeast culture. This illumination data is then converted to absorbance values, which are further converted into concentrations. The ultimate objective is to convert these concentrations into biologically-relevant metrics that can be compared against one another to determine changes due to differential radiation exposure. Beginning with IR absorbance data (corresponding to cell density) from ground studies, three parameters from a sigmoidal growth curve were extracted and analyzed: 𝜆 (lag phase), 𝜇 (max growth rate), and A (max cell growth). The data was fit to the Gompertz model of microbial growth using non-linear regression (Minitab), as the fit error was reduced compared to the simpler logistic growth curve. Graphs showed that the data contained a discrepancy (drift) in the lag phase that is attributable to a slow, constant loss of moisture. Correcting this discrepancy by fitting the first 25 hours of the data to a power function and subtracting these values from the absorbance readings obtained a better statistical fit to the growth curve in the lag phase. A power fit was selected over a linear fit because it reflected the effects of constant volume loss. This correction to the BioSentinel data analysis pipeline will enable quantitative statistical analysis of the effect of different levels of deep space radiation on yeast cells. Future work includes automation of drift correction and curve modeling to extract these parameters directly from data.

Growth Curve↗