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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Single-molecule infrared spectroscopy with scanning tunneling microscopy

Probing vibrations at the single-molecule level is essential for achieving bond-specific chemical control in realistic heterogeneous environments. Here, we introduce a new measurement scheme that integrates frequency-tunable infrared excitation with scanning tunneling microscopy to characterize vibration-mediated nuclear motions of single molecules. We first validated the technique by monitoring the infrared-induced rotation of the ethynyl radical and then applied it to mapping pyrrolidine’s conformational dynamics. The resulting broadband spectra captured fundamental vibrational modes together with rich overtone and combination bands inaccessible by conventional methods, which we confirmed with isotopic substitutions. Density functional theory calculations showed that delocalized modes coupled with pyrrolidine ring puckering drive the structural transition, revealing altered selection rules compared with traditional infrared spectroscopy. Here, this new experimental platform enables molecular vibrations and transformations to be probed with atomic precision.

Liang, Kangkai [University of California, San Dieg↗
DOE OSTI2025

Quantum Adiabatic Optimization with Rydberg Arrays: Localization Phenomena and Encoding Strategies

Quantum adiabatic optimization seeks to solve combinatorial problems using quantum dynamics, requiring the Hamiltonian of the system to align with the problem of interest. However, these Hamiltonians are often incompatible with the native constraints of quantum hardware, necessitating encoding strategies to map the original problem into a hardware-conformant form. While the classical overhead associated with such mappings is easily quantifiable and typically polynomial in problem size, it is much harder to quantify their overhead on the quantum algorithm, e.g., the transformation of the adiabatic timescale. In this work, we address this challenge on the concrete example of the encoding scheme proposed in [Nguyen , PRX Quantum , 010316 (2023)], which is designed to map optimization problems on arbitrarily connected graphs into Rydberg atom arrays. We consider the fundamental building blocks underlying this encoding scheme and determine the scaling of the minimum gap with system size along adiabatic protocols. Even when the original problem is trivially solvable, we find that the encoded problem can exhibit an exponentially closing minimum gap. We show that this originates from a quantum coherent effect, which gives rise to an unfavorable localization of the ground-state wave function. On the QuEra Aquila neutral atom machine, we observe such localization and its effect on the success probability of finding the correct solution to the encoded optimization problem. Finally, we propose quantum-aware modifications of the encoding scheme that avoid this quantum bottleneck and lead to an exponential improvement in the adiabatic performance. This highlights the crucial importance of accounting for quantum effects when designing strategies to encode classical problems onto quantum platforms. Published by the American Physical Society 2025

Bombieri, Lisa (ORCID:0009000950422897)↗
DOE OSTI2025

CryoTEN: efficiently enhancing cryo-EM density maps using transformers

Abstract Motivation Cryogenic electron microscopy (cryo-EM) is a core experimental technique used to determine the structure of macromolecules such as proteins. However, the effectiveness of cryo-EM is often hindered by the noise and missing density values in cryo-EM density maps caused by experimental conditions such as low contrast and conformational heterogeneity. Although various global and local map-sharpening techniques are widely employed to improve cryo-EM density maps, it is still challenging to efficiently improve their quality for building better protein structures from them. Results In this study, we introduce CryoTEN—a 3D UNETR++ style transformer to improve cryo-EM maps effectively. CryoTEN is trained using a diverse set of 1295 cryo-EM maps as inputs and their corresponding simulated maps generated from known protein structures as targets. An independent test set containing 150 maps is used to evaluate CryoTEN, and the results demonstrate that it can robustly enhance the quality of cryo-EM density maps. In addition, automatic de novo protein structure modeling shows that protein structures built from the density maps processed by CryoTEN have substantially better quality than those built from the original maps. Compared to the existing state-of-the-art deep learning methods for enhancing cryo-EM density maps, CryoTEN ranks second in improving the quality of density maps, while running >10 times faster and requiring much less GPU memory than them. Availability and implementation The source code and data are freely available at https://github.com/jianlin-cheng/cryoten.

Biochemistry & Molecular Biology↗
NASA NTRS1980

A three-dimensional body-fitted coordinate system for flow field calculations on asymmetric nosetips

A three dimensional body-fitted coordinate system developed for use in the calculation of inviscid flows over ablated, asymmetric reentry vehicle nosetips is described. Because of the potential geometric asymmetries, no standard coordinate system (e.g., spherical, axisymmetric reference surface-normal) is capable of being closely aligned with the nosetip surface. To generate a 3-D, body-fitted coordinate system an analytic mapping procedure is applied that is conformal within each meridional plane of the nosetip; these transformations are then coupled circumferentially to yield a three dimensional coordinate system. The mappings used are defined in terms of hinge points, which are points selected to approximate the body contours in each meridional plane. The selection of appropriate hinge points was automated to facilitate the use of the resulting nosetip flow field code.

Hall, D. W.↗
NASA NTRS1977

Digital image-rectification system

System removes spatial distortions from data and brings data into conformance with Universal Transverse Mercator map projection, produces digital output products suitable for further machine processing and analysis, and fills need for geometrically corrected Landsat multispectral scanner digital data in several remote sensing application areas.

Van Wie, P. H.↗
NASA NTRS1993

Acousto-optic infrared spectral imager for Pluto fast flyby

Acousto-optic tunable filters (AOTF's) enable the design of compact, two-dimensional imaging spectrometers with high spectral and spatial resolution and with no moving parts. Tellurium dioxide AOTF's operate from about 400 nm to nearly 5 microns, and a single device will tune continuously over one octave by changing the RF acoustic frequency applied to the device. An infrared (1.2-2.5 micron) Acousto-Optic Imaging Spectrometer (AImS) was designed that closely conforms to the surface composition mapping objectives of the Pluto Fast Flyby. It features a 75-cm focal length telescope, infrared AOTF, and 256 x 256 NICMOS-3 focal plane array for acquiring narrowband images with a spectral resolving power (lambda/delta(lambda)) exceeding 250. We summarize the instrument design features and its expected performance at the Pluto-Charon encounter.

Glenar, D. A.↗
NASA NTRS1944

The conformal transformation of an airfoil into a straight line and its application to the inverse problem of airfoil theory

A method of conformal transformation is developed that maps an airfoil into a straight line, the line being chosen as the extended chord line of the airfoil. The mapping is accomplished by operating directly with the airfoil ordinates. The absence of any preliminary transformation is found to shorten the work substantially over that of previous methods. Use is made of the superposition of solutions to obtain a rigorous counterpart of the approximate methods of thin-airfoils theory. The method is applied to the solution of the direct and inverse problems for arbitrary airfoils and pressure distributions. Numerical examples are given. Applications to more general types of regions, in particular to biplanes and to cascades of airfoils, are indicated. (author)

Mutterperl, William↗
NASA NTRS2017

Flight Deck Surface Trajectory-Based Operations (STBO): A Four-Dimensional Trajectory (4DT) Simulation

In four-dimensional trajectory (4DT) Surface Trajectory-Based Operations (STBO), aircraft are assigned a conflict-free 4DT which defines an expected location (x,y coordinates) at all times, t, along the taxi route (with altitude, being fixed). These 4DTs afford the highest temporal certainty at all points along the taxi route, and at the departure runway. In the present study, a 4DT flight deck display was presented on the Airport Moving Map (AMM) to support pilot conformance to a 4DT clearance while taxiing under manual control. This pilot-in-the-loop simulation compared the effect of 4DT flight deck display formats on distance from the expected 4DT location, conformance to the displayed tolerance band, eyes-out time, and pilot ratings of safety and workload. In the defined-tolerance display format, a graphical representation of the expected 4DT location, with a distance-based allowable-tolerance band, was depicted on the AMM. Two defined-tolerance band sizes were tested: plus or minus 164 feet and plus or minus 405 feet. In the undefined-tolerance display format, the expected 4DT location was displayed graphically on the AMM, with no indicated allowable-tolerance bounds. Each taxi trial included 4DT speed changes (two or five, per trial) and a range of 4DT taxi speeds. Results showed that the larger (plus or minus 405 feet) defined-tolerance band yielded higher conformance levels than the smaller (plus or minus 164 feet) band, with pilots staying within the specified and displayed conformance bounds more in the larger (99.71%) than the smaller defined-tolerance band (93.37 percent). However, in terms of being able to predict the location of the aircraft compared to the expected 4DT location, the smaller defined-tolerance band resulted in pilots keeping their aircraft closer to the 4DT location, for both average distance and for a given confidence interval (e.g., 95 percent), than either the larger defined-tolerance band or the undefined-tolerance display format. The larger tolerance band yielded more “eyes-out-the-window” time than the smaller tolerance band. Pilots also rated taxing with the larger tolerance band as safer than the smaller tolerance band.

STBO↗
DOE OSTI2025

Deciphering the Scattering of Mechanically Driven Polymers Using Deep Learning

Here, we present a deep learning approach for analyzing two-dimensional scattering data of semiflexible polymers under external forces. In our framework, scattering functions are compressed into a three-dimensional latent space using a Variational Autoencoder (VAE), and two converter networks establish a bidirectional mapping between the polymer parameters (bending modulus, stretching force, and steady shear) and the scattering functions. The training data are generated using off-lattice Monte Carlo simulations to avoid the orientational bias inherent in lattice models, ensuring robust sampling of polymer conformations. The feasibility of this bidirectional mapping is demonstrated by the organized distribution of polymer parameters in the latent space. By integrating the converter networks with the VAE, we obtain a generator that produces scattering functions from given polymer parameters and an inferrer that directly extracts polymer parameters from scattering data. While the generator can be utilized in a traditional least-squares fitting procedure, the inferrer produces comparable results in a single pass and operates 3 orders of magnitude faster. This approach offers a scalable automated tool for polymer scattering analysis and provides a promising foundation for extending the method to other scattering models, experimental validation, and the study of time-dependent scattering data.

Ding, Lijie [Oak Ridge National Laboratory (ORNL),↗
DOE OSTI2025

Machine learning inversion from small-angle scattering for charged polymers

We develop Monte Carlo simulations for uniformly charged polymers and a machine learning algorithm to interpret the intra-polymer structure factor of the charged polymer system, which can be obtained from small-angle scattering experiments. The polymer is modeled as a chain of fixed-length bonds, where the connected bonds are subject to bending energy, and there is also a screened Coulomb potential for charge interaction between all joints. The bending energy is determined by the intrinsic bending stiffness, and the charge interaction depends on the interaction strength and screening length. All three contribute to the stiffness of the polymer chain and lead to longer and larger polymer conformations. The screening length also introduces a second length scale for the polymer besides the bending persistence length. To obtain the inverse mapping from the structure factor to these polymer conformation and energy-related parameters, we generate a large data set of structure factors by running simulations for a wide range of polymer energy parameters. We use principal component analysis to investigate the intra-polymer structure factors and determine the feasibility of the inversion using the nearest neighbor distance. We employ Gaussian process regression to achieve the inverse mapping and extract the characteristic parameters of polymers from the structure factor with low relative error.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Many roads to the seam: How conformational flexibility drives nonadiabatic relaxation in a prototypical tetrapyrrolic chromophore

Large and structurally flexible chromophores pose challenges for in silico modeling of photodeactivation due to the many vibrational modes that can funnel the system toward energy degeneracy. In this work, we examine how the multiple degrees of freedom in biliverdin, a prototypical tetrapyrrolic chromophore, cooperate to drive access to the S 1 /S 0 intersection seam in vacuo. We begin by mapping the ground-state potential energy surface to identify representative biliverdin conformers relevant to photoexcitation. We then use a CASSCF-based framework to map the excited-state landscape and characterize the intersection seam, identifying distinct conical-intersection types. Finally, we employ ab initio multiple spawning to resolve the dynamical pathways by which the system accesses these regions. DFT potential-energy and free-energy mappings indicate that, although several conformers are relevant, the “locked-helix” ZsZsZs conformer predominates in the ground state. The intersection seam comprises numerous geometrically distinct regions characterized by varying degrees and combinations of dihedral torsion, pyramidalization, and bond-length alternation. Yet only select regions lie within energetic reach, and moderate barriers separate them from the S 1 minimum. Nonadiabatic dynamics combined with multivariate analyses show that, despite extensive mode coupling during deactivation that guides the system toward multiple regions of the seam, a single dihedral torsion, together with bond-length alternation, predominantly drives energy degeneracy. This work offers new insight into biliverdin’s intrinsic photochemical response and underscores a general feature of flexible chromophores: many modes may participate during photorelaxation, but only a limited subset ultimately dictates seam accessibility.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1984

LANDSAT-4 Radiometric and Geometric Correction and Image Enhancement Results

Techniques were developed or improved to calibrate, enhance, and geometrically correct LANDSAT-4 satellite data. Statistical techniques to correct data radiometry were evaluated and were found to minimize striping and banding. Conventional techniques cause striping even with perfect calibration parameters. Intensity enhancement techniques were improved to display image data with large variation in intensity or brightness. Data were geometrically corrected to conform to a 1:100,000 map reference and image products produced with the map overlay. It is shown that these products can serve as accurate map products. A personal computer was experimentally used for digital image processing.

Bernstein, R.↗
NASA NTRS1986

Improved Numerical Evaluation Method for Elliptic Integrals

Two modifications to Bartky's method for numerical evaluation of complete elliptic integrals increase rate of convergence and eliminate loss of accuracy due to roundoff errors. Other integrals (nonelliptic) evaluated by manipulating integrand into form F(R)/R required for evaluation by this method. Improved method used to map upper half of complex plane conformally onto interior or exterior of round-nosed wedges of various angles.

Rossow, V. J.↗
NASA NTRS1987

A two-dimensional radial outflow model of plasma at Jupiter

An analytic solution illustrating the behavior of incompressible irrotational plasma outflow in two dimensions is given for application to the Jovian magnetosphere. Plasma is assumed to emanate from the Alfven surface and is channeled downtail by the confining magnetopause surface. Conformal transformation methods are used to map this complex magnetotail geometry into a rectangular box for which the solution to Laplace's equation is expressed in simple form. The model suggests that a dipole layer is formed on the dawn side in the vicinity of the Alfven surface where the flow bifurcates into clockwise and counterclockwise motion. An electric field discontinuity of this type fixed in local time may be able to account for several anomalous spin-periodic phenomena, namely, the modulation of Io-independent radio emissions and the injection of energetic electrons into interplanetary space.

Barbosa, D. D.↗
DOE OSTI2026

Determinants of Stereoselectivity in Monoterpene Synthases

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

Srividya, Narayanan (ORCID:0000000179347987)↗
NASA NTRS2002

SIDS-toADF File Mapping Manual

The "CFD General Notation System" (CGNS) consists of a collection of conventions, and conforming software, for the storage and retrieval of Computational Fluid Dynamics (CFD) data. It facilitates the exchange of data between sites and applications, and helps stabilize the archiving of aerodynamic data. This effort was initiated in order to streamline the procedures in exchanging data and software between NASA and its customers, but the goal is to develop CGNS into a National Standard for the exchange of aerodynamic data. The CGNS development team is comprised of members from Boeing Commercial Airplane Group, NASA-Ames, NASA-Langley, NASA-Lewis, McDonnell-Douglas Corporation (now Boeing-St. Louis), Air Force-Wright Lab., and ICEM-CFD Engineering. The elements of CGNS address all activities associated with the storage of data on external media and its movement to and from application programs. These elements include: 1) The Advanced Data Format (ADF) Database manager, consisting of both a file format specification and its I/O software, which handles the actual reading and writing of data from and to external storage media; 2) The Standard Interface Data Structures (SIDS), which specify the intellectual content of CFD data and the conventions governing naming and terminology; 3) The SIDS-to-ADF File Mapping conventions, which specify the exact location where the CFD data defined by the SIDS is to be stored within the ADF file(s); and 4) The CGNS Mid-level Library, which provides CFD-knowledgeable routines suitable for direct installation into application codes. The SIDS-toADF File Mapping Manual specifies the exact manner in which, under CGNS conventions, CFD data structures (the SIDS) are to be stored in (i.e., mapped onto) the file structure provided by the database manager (ADF). The result is a conforming CGNS database. Adherence to the mapping conventions guarantees uniform meaning and location of CFD data within ADF files, and thereby allows the construction of universal software to read and write the data.

McCarthy, Douglas↗
NASA NTRS2017

UAV Inspection of Electrical Transmission Infrastructure with Path Conformance Autonomy and Lidar-Based Geofences NASA Report on UTM Reference Mission Flights at Southern Company Flights November 2016

Flights at low altitudes in close proximity to electrical transmission infrastructure present serious navigational challenges: GPS and radio communication quality is variable and yet tight position control is needed to measure defects while avoiding collisions with ground structures. To advance unmanned aerial vehicle (UAV) navigation technology while accomplishing a task with economic and societal benefit, a high voltage electrical infrastructure inspection reference mission was designed. An integrated air-ground platform was developed for this mission and tested in two days of experimental flights to determine whether navigational augmentation was needed to successfully conduct a controlled inspection experiment. The airborne component of the platform was a multirotor UAV built from commercial off-the-shelf hardware and software, and the ground component was a commercial laptop running open source software. A compact ultraviolet sensor mounted on the UAV can locate 'hot spots' (potential failure points in the electric grid), so long as the UAV flight path adequately samples the airspace near the power grid structures. To improve navigation, the platform was supplemented with two navigation technologies: lidar-to-polyhedron preflight processing for obstacle demarcation and inspection distance planning, and trajectory management software to enforce inspection standoff distance. Both navigation technologies were essential to obtaining useful results from the hot spot sensor in this obstacle-rich, low-altitude airspace. Because the electrical grid extends into crowded airspaces, the UAV position was tracked with NASA unmanned aerial system traffic management (UTM) technology. The following results were obtained: (1) Inspection of high-voltage electrical transmission infrastructure to locate 'hot spots' of ultraviolet emission requires navigation methods that are not broadly available and are not needed at higher altitude flights above ground structures. (2) The sensing capability of a novel airborne UV detector was verified with a standard ground-based instrument. Flights with this sensor showed that UAV measurement operations and recording methods are viable. With improved sensor range, UAVs equipped with compact UV sensors could serve as the detection elements in a self-diagnosing power grid. (3) Simplification of rich lidar maps to polyhedral obstacle maps reduces data volume by orders of magnitude, so that computation with the resultant maps in real time is possible. This enables real-time obstacle avoidance autonomy. Stable navigation may be feasible in the GPS-deprived environment near transmission lines by a UAV that senses ground structures and compares them to these simplified maps. (4) A new, formally verified path conformance software system that runs onboard a UAV was demonstrated in flight for the first time. It successfully maneuvered the aircraft after a sudden lateral perturbation that models a gust of wind, and processed lidar-derived polyhedral obstacle maps in real time. (5) Tracking of the UAV in the national airspace using the NASA UTM technology was a key safety component of this reference mission, since the flights were conducted beneath the landing approach to a heavily used runway. Comparison to autopilot tracking showed that UTM tracking accurately records the UAV position throughout the flight path.

Moore, Andrew J.↗
NASA NTRS1976

A LANDSAT digital image rectification system

DIRS is a digital image rectification system for the geometric correction of LANDSAT multispectral scanner digital image data. DIRS removes spatial distortions from the data and brings it into conformance with the Universal Transverse Mercator (UTM) map projection. Scene data in the form of landmarks are used to drive the geometric correction algorithms. Two dimensional least squares polynominal and spacecraft attitude modeling techniques for geometric mapping are provided. Entire scenes or selected quadrilaterals may be rectified. Resampling through nearest neighbor or cubic convolution at user designated intervals is available. The output products are in the form of digital tape in band interleaved, single band or CCT format in a rotated UTM projection. The system was designed and implemented on large scale IBM 360 computers.

Vanwie, P.↗