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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
DOE OSTI2014

Ligand placement based on prior structures: the guided ligand-replacement method

A new module, Guided Ligand Replacement (GLR), has been developed in Phenix to increase the ease and success rate of ligand placement when prior protein-ligand complexes are available. The process of iterative structure-based drug design involves the X-ray crystal structure determination of upwards of 100 ligands with the same general scaffold (i.e. chemotype) complexed with very similar, if not identical, protein targets. In conjunction with insights from computational models and assays, this collection of crystal structures is analyzed to improve potency, to achieve better selectivity and to reduce liabilities such as absorption, distribution, metabolism, excretion and toxicology. Current methods for modeling ligands into electron-density maps typically do not utilize information on how similar ligands bound in related structures. Even if the electron density is of sufficient quality and resolution to allow de novo placement, the process can take considerable time as the size, complexity and torsional degrees of freedom of the ligands increase. A new module, Guided Ligand Replacement (GLR), was developed in Phenix to increase the ease and success rate of ligand placement when prior protein–ligand complexes are available. At the heart of GLR is an algorithm based on graph theory that associates atoms in the target ligand with analogous atoms in the reference ligand. Based on this correspondence, a set of coordinates is generated for the target ligand. GLR is especially useful in two situations: (i) modeling a series of large, flexible, complicated or macrocyclic ligands in successive structures and (ii) modeling ligands as part of a refinement pipeline that can automatically select a reference structure. Even in those cases for which no reference structure is available, if there are multiple copies of the bound ligand per asymmetric unit GLR offers an efficient way to complete the model after the first ligand has been placed. In all of these applications, GLR leverages prior knowledge from earlier structures to facilitate ligand placement in the current structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Prediction of carbon nanostructure mechanical properties and the role of defects using machine learning

Graphene-based nanostructures hold immense potential as strong and lightweight materials, however, their mechanical properties such as modulus and strength are difficult to fully exploit due to challenges in atomic-scale engineering. This study presents a database of over 2,000 pristine and defective nanoscale CNT bundles and other graphitic assemblies, inspired by microscopy, with associated stress–strain curves from reactive molecular dynamics (MD) simulations using the reactive INTERFACE force field (IFF-R). These 3D structures, containing up to 80,000 atoms, enable detailed analyses of structure-stiffness-failure relationships. By leveraging the database and physics- and chemistry-informed machine learning (ML), accurate predictions of elastic moduli and tensile strength are demonstrated at speeds 1,000 to 10,000 times faster than efficient MD simulations. Hierarchical Graph Neural Networks with Spatial Information (HS-GNNs) are introduced, which integrate chemistry knowledge. HS-GNNs as well as extreme gradient boosted trees (XGBoost) achieve forecasts of mechanical properties of arbitrary carbon nanostructures with only 3 to 6% mean relative error. The reliability equals experimental accuracy and is up to 20 times higher than other ML methods. Predictions maintain 8 to 18% accuracy for large CNT bundles, CNT junctions, and carbon fiber cross-sections outside the training distribution. The physics- and chemistry-informed HS-GNN works remarkably well for data outside the training range while XGBoost works well with limited training data inside the training range. The carbon nanostructure database is designed for integration with multimodal experimental and simulation data, scalable beyond 100 nm size, and extendable to chemically similar compounds and broader property ranges. The ML approaches have potential for applications in structural materials, nanoelectronics, and carbon-based catalysts.

Winetrout, Jordan J.↗
DOE OSTI2017

Path Optimization Along Lattices in Additive Manufacturing Using the Chinese Postman Problem

Here, we develop a method for programming minimal time tool paths for single-bead-wide extrusions in additive manufacturing (AM) along an arbitrary lattice. We present a graphical model of the three-dimensional (3D) printing process and use the solution to the Chinese Postman Problem (CPP) to optimize the motion of an extruder on a given mesh. We present some graph theory background and explain how to solve the CPP. We then present experimental results, in which we demonstrate the implementation of the CPP in 3D printing. Last, we explain how our graphical understanding of AM can be further utilized to achieve greater optimization in additive research.

3D printing↗
DOE OSTI2020

Machine-Learning X-Ray Absorption Spectra to Quantitative Accuracy

Simulations of excited state properties, such as spectral functions, are often computationally expensive and therefore not suitable for high-throughput modeling. As a proof of principle, here we demonstrate that graph-based neural networks can be used to predict the x-ray absorption near-edge structure spectra of molecules to quantitative accuracy. Specifically, the predicted spectra reproduce nearly all prominent peaks, with 90% of the predicted peak locations within 1 eV of the ground truth. Besides its own utility in spectral analysis and structure inference, our method can be combined with structure search algorithms to enable high-throughput spectrum sampling of the vast material configuration space, which opens up new pathways to material design and discovery.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2011

NASA Tech Briefs, October 2011

Topics covered include: Laser Truss Sensor for Segmented Telescope Phasing; Qualifications of Bonding Process of Temperature Sensors to Deep-Space Missions; Optical Sensors for Monitoring Gamma and Neutron Radiation; Compliant Tactile Sensors; Cytometer on a Chip; Measuring Input Thresholds on an Existing Board; Scanning and Defocusing Properties of Microstrip Reflectarray Antennas; Cable Tester Box; Programmable Oscillator; Fault-Tolerant, Radiation-Hard DSP; Sub-Shot Noise Power Source for Microelectronics; Asynchronous Message Service Reference Implementation; Zero-Copy Objects System; Delay and Disruption Tolerant Networking MACHETE Model; Contact Graph Routing; Parallel Eclipse Project Checkout; Technique for Configuring an Actively Cooled Thermal Shield in a Flight System; Use of Additives to Improve Performance of Methyl Butyrate-Based Lithium-Ion Electrolytes; Li-Ion Cells Employing Electrolytes with Methyl Propionate and Ethyl Butyrate Co-Solvents; Improved Devices for Collecting Sweat for Chemical Analysis; Tissue Photolithography; Method for Impeding Degradation of Porous Silicon Structures; External Cooling Coupled to Reduced Extremity Pressure Device; A Zero-Gravity Cup for Drinking Beverages in Microgravity; Co-Flow Hollow Cathode Technology; Programmable Aperture with MEMS Microshutter Arrays; Polished Panel Optical Receiver for Simultaneous RF/Optical Telemetry with Large DSN Antennas; Adaptive System Modeling for Spacecraft Simulation; Lidar-Based Navigation Algorithm for Safe Lunar Landing; Tracking Object Existence From an Autonomous Patrol Vehicle; Rad-Hard, Miniaturized, Scalable, High-Voltage Switching Module for Power Applications; and Architecture for a 1-GHz Digital RADAR.

Source record↗
DOE OSTI2015

Tempered fractional calculus

Fractional derivatives and integrals are convolutions with a power law. Multiplying by an exponential factor leads to tempered fractional derivatives and integrals. Tempered fractional diffusion equations, where the usual second derivative in space is replaced by a tempered fractional derivative, govern the limits of random walk models with an exponentially tempered power law jump distribution. The limiting tempered stable probability densities exhibit semi-heavy tails, which are commonly observed in finance. Tempered power law waiting times lead to tempered fractional time derivatives, which have proven useful in geophysics. The tempered fractional derivative or integral of a Brownian motion, called a tempered fractional Brownian motion, can exhibit semi-long range dependence. The increments of this process, called tempered fractional Gaussian noise, provide a useful new stochastic model for wind speed data. A tempered fractional difference forms the basis for numerical methods to solve tempered fractional diffusion equations, and it also provides a useful new correlation model in time series.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

SDSS J14584479+3720215: A BENCHMARK JHK{sub S} BLAZAR LIGHT CURVE FROM THE 2MASS CALIBRATION SCANS

Active galactic nuclei (AGNs) are well-known to exhibit flux variability across a wide range of wavelength regimes, but the precise origin of the variability at different wavelengths remains unclear. To investigate the relatively unexplored near-IR (NIR) variability of the most luminous AGNs, we conduct a search for variability using well sampled JHK{sub s}-band light curves from the Two Micron All Sky Survey (2MASS) calibration fields. Our sample includes 27 known quasars with an average of 924 epochs of observation over three years, as well as one spectroscopically confirmed blazar (SDSS J14584479+3720215) with 1972 epochs of data. This is the best-sampled NIR photometric blazar light curve to date, and it exhibits correlated, stochastic variability that we characterize with continuous auto-regressive moving average (CARMA) models. None of the other 26 known quasars had detectable variability in the 2MASS bands above the photometric uncertainty. A blind search of the 2MASS calibration field light curves for active galactic nucleus (AGN) candidates based on fitting CARMA(1,0) models (damped-random walk) uncovered only seven candidates. All seven were young stellar objects within the ρ Ophiuchus star forming region, five with previous X-ray detections. A significant γ-ray detection (5σ) for the known blazar using 4.5 yr of Fermi photon data is also found. We suggest that strong NIR variability of blazars, such as seen for SDSS J14584479+3720215, can be used as an efficient method of identifying previously unidentified γ-ray blazars, with low contamination from other AGNs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Machine Learning–Guided Boolean Matrix Inference for Real-Time O-RAN Conflict Detection

Open Radio Access Networks (O-RAN) are emerging, software-driven cellular architectures that promote flexibility by enabling components from different vendors to interoperate. Multiple control applications called xApps can independently adjust network parameters in near real time, often without awareness of each other's actions. This creates a system highly prone to unintended conflicts and performance degradation due to the inherent complexity of such openness. To model such systems and ultimately prevent or mitigate xApp conflicts, it is essential to understand the dynamic relationships between xApps (A), the control parameters they adjust (P), and the resulting KPI responses (K). While the mappings from A to P and from K to A can often be derived from xApp specifications, the relationship from P to K is typically hidden within the system’s dynamics and must be inferred from observed data. We propose a novel data-driven Boolean inference framework that uncovers the hidden P?K dependencies using machine learning and interpretable rule induction. Continuous parameters and KPIs are first binarized using decision tree classifiers, and a binary influence matrix L is then inferred by solving Boolean matrix equations over time. This compact representation improves interpretability and enables real-time tracking of dynamically evolving parameter-KPI dependencies. We demonstrate the effectiveness of our method in a realistic mobile handover scenario, where it accurately recovers the underlying logic and enables proactive conflict detection.

42 - ENGINEERING↗
DOE OSTI2016

Optimization of rotational arc station parameter optimized radiation therapy

Purpose: To develop a fast optimization method for station parameter optimized radiation therapy (SPORT) and show that SPORT is capable of matching VMAT in both plan quality and delivery efficiency by using three clinical cases of different disease sites. Methods: The angular space from 0° to 360° was divided into 180 station points (SPs). A candidate aperture was assigned to each of the SPs based on the calculation results using a column generation algorithm. The weights of the apertures were then obtained by optimizing the objective function using a state-of-the-art GPU based proximal operator graph solver. To avoid being trapped in a local minimum in beamlet-based aperture selection using the gradient descent algorithm, a stochastic gradient descent was employed here. Apertures with zero or low weight were thrown out. To find out whether there was room to further improve the plan by adding more apertures or SPs, the authors repeated the above procedure with consideration of the existing dose distribution from the last iteration. At the end of the second iteration, the weights of all the apertures were reoptimized, including those of the first iteration. The above procedure was repeated until the plan could not be improved any further. The optimization technique was assessed by using three clinical cases (prostate, head and neck, and brain) with the results compared to that obtained using conventional VMAT in terms of dosimetric properties, treatment time, and total MU. Results: Marked dosimetric quality improvement was demonstrated in the SPORT plans for all three studied cases. For the prostate case, the volume of the 50% prescription dose was decreased by 22% for the rectum and 6% for the bladder. For the head and neck case, SPORT improved the mean dose for the left and right parotids by 15% each. The maximum dose was lowered from 72.7 to 71.7 Gy for the mandible, and from 30.7 to 27.3 Gy for the spinal cord. The mean dose for the pharynx and larynx was reduced by 8% and 6%, respectively. For the brain case, the doses to the eyes, chiasm, and inner ears were all improved. SPORT shortened the treatment time by ∼1 min for the prostate case, ∼0.5 min for brain case, and ∼0.2 min for the head and neck case. Conclusions: The dosimetric quality and delivery efficiency presented here indicate that SPORT is an intriguing alternative treatment modality. With the widespread adoption of digital linac, SPORT should lead to improved patient care in the future.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1975

Ultraviolet optical constants of water and ammonia ices

A method reported by Tempelmeyer and Mills (1968) for the determination of real refractive indices of transparent films was used in the investigation. It was found that the fringe period for a transparent film can be used to approximate the period for a semitransparent film near its extremum. The experimental apparatus is discussed along with details regarding the employed technique. Graphs are presented concerning the refractive index and the absorption coefficients for amorphous water ice and amorphous ammonia ice.

Browell, E. V.↗
NASA NTRS1984

A Nomographic Methodology for Use in Performance Trade-Off Studies of Parabolic Dish Solar Power Modules

A simple graphical method was developed to undertake technical design trade-off studies for individual parabolic dish models comprising a two-axis tracking parabolic dish with a cavity receiver and power conversion assembly at the focal point. The results of these technical studies are then used in performing the techno-economic analyses required for determining appropriate subsystem sizing. Selected graphs that characterize the performance of subsystems within the module were arranged in the form of a nomogram that would enable an investigator to carry out several design trade-off studies. Key performance parameters encompassed in the nomogram include receiver losses, intercept factor, engine rating, and engine efficiency. Design and operation parameters such as concentrator size, receiver type (open or windowed aperture), receiver aperture size, operating temperature of the receiver and engine, engine partial load characteristics, concentrator slope error, and the type of reflector surface, are also included in the graphical solution. Cost considerations are not included.

Selcuk, M. K.↗
NASA NTRS1990

Space Shuttle Orbiter logistics - Managing in a dynamic environment

The importance and methods of monitoring logistics vital signs, logistics data sources and acquisition, and converting data into useful management information are presented. With the launch and landing site for the Shuttle Orbiter project at the Kennedy Space Center now totally responsible for its own supportability posture, it is imperative that logistics resource requirements and management be continually monitored and reassessed. Detailed graphs and data concerning various aspects of logistics activities including objectives, inventory operating levels, customer environment, and data sources are provided. Finally, some lessons learned from the Shuttle Orbiter project and logistics options which should be considered by other space programs are discussed.

Renfroe, Michael B.↗
NASA NTRS1995

Technical report series on global modeling and data assimilation. Volume 6: A multiyear assimilation with the GEOS-1 system: Overview and results

The Data Assimilation Office (DAO) at Goddard Space Flight Center has produced a multiyear global assimilated data set with version 1 of the Goddard Earth Observing System Data Assimilation System (GEOS-1 DAS). One of the main goals of this project, in addition to benchmarking the GEOS-1 system, was to produce a research quality data set suitable for the study of short-term climate variability. The output, which is global and gridded, includes all prognostic fields and a large number of diagnostic quantities such as precipitation, latent heating, and surface fluxes. Output is provided four times daily with selected quantities available eight times per day. Information about the observations input to the GEOS-1 DAS is provided in terms of maps of spatial coverage, bar graphs of data counts, and tables of all time periods with significant data gaps. The purpose of this document is to serve as a users' guide to NASA's first multiyear assimilated data set and to provide an early look at the quality of the output. Documentation is provided on all the data archives, including sample read programs and methods of data access. Extensive comparisons are made with the corresponding operational European Center for Medium-Range Weather Forecasts analyses, as well as various in situ and satellite observations. This document is also intended to alert users of the data about potential limitations of assimilated data, in general, and the GEOS-1 data, in particular. Results are presented for the period March 1985-February 1990.

Suarez, Max J.↗
NASA NTRS2004

Thin-Filament Pyrometry Developed for Measuring Temperatures in Flames

Many valuable advances in combustion science have come from observations of microgravity flames. This research is contributing to the improved efficiency and reduced emissions of practical combustors and is benefiting terrestrial and spacecraft fire safety. Unfortunately, difficulties associated with microgravity have prevented many types of measurements in microgravity flames. In particular, temperature measurements in flames are extremely important but have been limited in microgravity. A novel method of measuring temperatures in microgravity flames is being developed in-house at the National Center for Microgravity Research and the NASA Glenn Research Center and is described here. Called thin-filament pyrometry, it involves using a camera to determine the local gas temperature from the intensity of inserted fibers glowing in a flame. It is demonstrated here to provide accurate measurements of gas temperatures in a flame simultaneously at many locations. The experiment is shown. The flame is a laminar gas jet diffusion flame fueled by methane (CH4) flowing from a 14-mm round burner at a pressure of 1 atm. A coflowing stream of air is used to prevent flame flicker. Nine glowing fibers are visible. These fibers are made of silicon carbide (SiC) and have a diameter of 15 m (for comparison, the average human hair is 75 m in diameter). Because the fibers are so thin, they do little to disturb the flame and their temperature remains close to that of the local gas. The flame and glowing filaments were imaged with a digital black-and-white video camera. This camera has an imaging area of 1000 by 1000 pixels and a wide dynamic range of 12 bits. The resolution of the camera and optics was 0.1 mm. Optical filters were placed in front of the camera to limit incoming light to 750, 850, 950, and 1050 nm. Temperatures were measured in the same flame in the absence of fibers using 50-m Btype thermocouples. These thermocouples provide very accurate temperatures, but they generally are not useful in microgravity tests because they measure temperature at only one location at a time. Thermocouple measurements at a height of 11 mm above the burner were used to calibrate the thin-filament pyrometry system at all four wavelengths. This calibration was used to perform thin-filament pyrometry at other heights above the burner. One such profile is shown in this graph; this is for a height of 21 mm. The agreement between the pyrometry measurements and thermocouple results at this height is excellent in the range of 1000 to 2000 K, with an estimated uncertainty of 50 K and an estimated upper limit of 2500 K. Neither the thermocouple nor the thin-filament pyrometry temperatures have been corrected for radiation, but the correction is expected to be nearly the same for both methods. We anticipate that thin-filament pyrometry similar to that developed here will become an important diagnostic for studies of microgravity flames owing to its accuracy and its ability to simultaneously measure finely spaced temperatures.

Sunderland, Peter B.↗
DOE OSTI2021

Leveraging Topological Events in Tracking Graphs for Understanding Particle Diffusion

Abstract Single particle tracking (SPT) of fluorescent molecules provides significant insights into the diffusion and relative motion of tagged proteins and other structures of interest in biology. However, despite the latest advances in high‐resolution microscopy, individual particles are typically not distinguished from clusters of particles. This lack of resolution obscures potential evidence for how merging and splitting of particles affect their diffusion and any implications on the biological environment. The particle tracks are typically decomposed into individual segments at observed merge and split events, and analysis is performed without knowing the true count of particles in the resulting segments. Here, we address the challenges in analyzing particle tracks in the context of cancer biology. In particular, we study the tracks of KRAS protein, which is implicated in nearly 20% of all human cancers, and whose clustering and aggregation have been linked to the signaling pathway leading to uncontrolled cell growth. We present a new analysis approach for particle tracks by representing them as tracking graphs and using topological events – merging and splitting, to disambiguate the tracks. Using this analysis, we infer a lower bound on the count of particles as they cluster and create conditional distributions of diffusion speeds before and after merge and split events. Using thousands of time‐steps of simulated and in‐vitro SPT data, we demonstrate the efficacy of our method, as it offers the biologists a new, detailed look into the relationship between KRAS clustering and diffusion speeds.

McDonald, T.↗
NASA NTRS1985

Photoionization of sodium atoms and electron scattering from ionized sodium

The polarized-orbital method of Temkin (1957) is applied using polarized orbitals determined from Sternheimer's equation to compute the photoionization cross sections of Na atoms from threshold to about 60 eV. The approximations involved in the analysis are explained in detail; the explicit forms of the integrals and matrix expressions are given in appendices; and the results are presented in tables and graphs. Good agreement is found with the results of Chang and Kelly (1975), and the possibility that small amounts of molecular vapor in Na-photoionization experiments are responsible for the discrepancies between calculated and measured cross sections is considered.

Dasgupta, A.↗
DOE OSTI2016

MHD effects and heat transfer for the UCM fluid along with Joule heating and thermal radiation using Cattaneo-Christov heat flux model

Present study examines the numerical analysis of MHD flow of Maxwell fluid with thermal radiation and Joule heating by considering the recently developed Cattaneo-Christov heat flux model which explains the time relaxation characteristics for the heat flux. The objective is to analyze the governing parameters such as viscoelastic fluid parameter, Magnetic parameter, Eckert and Prandtl number’s impact on the velocity and temperature profiles through graphs and tables. Suitable similarity transformations have been used to reduce the formulated PDEs into a system of coupled non-linear ODEs. Shooting technique has been invoked for finding the numerical solutions of the dimensionless velocity and temperature profiles. Additionally, the MATLAB built-in routine bvp4c has also been used to verify and strengthen the results obtained by shooting method. From some special cases of the present work, a comparison with the previously published results has been presented.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

DOE STTR Phase I Final Report Report: Machine-learning Based Prediction of Thermal Limits for Conjugated Organic Materials

The SCANN-DT Phase I STTR project led by NLM Photonics and partnering with the National Renewable Energy Laboratory (NREL) sought to apply machine learning techniques based on graph neural networks (GNNs) towards the prediction of decomposition temperatures (Td) of organic semiconductors, based on prior work on bond dissociation energy (BDE) prediction as implemented in NREL’s ALFABET prediction tool. Using a curated set of experimental decomposition energies, the project examined GNN-based, classical quantitative structure-property relationship (QSPR) based on DFT calculations, and combinations of both methods to predict Td. While the best MAEs in Td achieved were near 40°C, below project targets, the project led to improvements in the ALFABET model, improvements in cloud-based implementations of NWChem software, and a substantial dataset of calculations on medium-sized conjugated organic molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗