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At least 73 records · Page 4

Calculations of the variability of ice cloud radiative properties at selected solar wavelengths

This study shows that there is surprising little difference in values of reflectance, absorptance, and transmittance for many of the intermediate-size particle spectra. Particle size distributions with mode radii ranging from approximately 50 to 300 microns, irrespective of particle shape and nearly independent of the choice of size distribution representation, give relatively similar flux values. The very small particle sizes, however, have significantly larger values of reflectance and transmittance with corresponding smaller values of absorptance than do the larger particle sizes. The very large particle modes produce very small values of reflectance and transmittance along with very large values of absorptance. Such variations are particularly noticeable when plotted as a function of wavelength.

Welch, R. M.

Solvent effects on triplet yields in BODIPY-based photosensitizers

Here, we employ molecular dynamics simulations and quantum rate theories to elucidate the complex condensed-phase dynamics underpinning triplet-state formation in organic photosensitizers. Using models informed by first-principles calculations complete with a molecular representation of solvents of different polarities, we elucidate the interplay of the internal and environmental interactions underlying triplet yield. We find that triplet yields depend sensitively on the dielectric stabilization of the charge transfer intermediate that facilitates a transition into the triplet manifold. Our results illustrate the importance of molecularly detailed models in understanding the excited-state internal charge-transfer dynamics of photochemically relevant organic molecules.

Coello Escalante, Leonardo [University of Californ

Efficient Simulation of Open Quantum Systems on NISQ Trapped‐Ion Hardware

Abstract Simulating open quantum systems, which interact with external environments, presents significant challenges on noisy intermediate‐scale quantum (NISQ) devices due to limited qubit resources and noise. In this study, an efficient framework is proposed for simulating open quantum systems on NISQ hardware by leveraging a time‐perturbative Kraus operator representation of the system's dynamics. This approach avoids the computationally expensive Trotterization method and exploits the Lindblad master equation to represent time evolution in a compact form, particularly for systems satisfying specific commutation relations. The efficiency of this method is demonstrated by simulating quantum channels, such as the continuous‐time Pauli channel and damped harmonic oscillators, on NISQ trapped‐ion hardware, including IonQ Harmony and Quantinuum H1‐1. Additionally, hardware‐agnostic error mitigation techniques are introduced, including Pauli channel fitting and quantum depolarizing channel inversion, to enhance the fidelity of quantum simulations. These results show strong agreement between the simulations on real quantum hardware and exact solutions, highlighting the potential of Kraus‐based methods for scalable and accurate simulation of open quantum systems on NISQ devices. This framework opens pathways for simulating more complex systems under realistic conditions in the near term.

Burdine, Colin [Department of Electrical and Compu

Report on the 2-D Model Intercomparison Workshop held January 11-16, 1987 in Fort Myers Beach, Florida, chapter 2

In the attempts to understand the processes which affect ozone in the stratosphere, and to predict future ozone levels, a variety of computer models were developed and employed. To oversimplify somewhat, the models range from 1-D models with intricately detailed photochemistry but only the crudest representation of transport, to 3-D general circulation models with intricately detailed dynamics and no photochemistry at all. Each of these has its appropriate uses. It was felt that there was much to be gained from intermediate models incorporating an extensive treatment of photochemistry with a dynamical framework which at least recognizes that atmospheric motions are advective as well as diffusive, and that both chemistry and dynamics are subject to latitudinal and seasonal variations. Thus the 2-D, zonally averaged models have begun to play a larger role in the last seven years, both in attempting to understand observed distributions of trace species and in attempting to assess the probable effects of antropogenic perturbations. There are many choices to be made in developing the model. It was the purpose of the 2-D model Intercomparison Workshop to permit discussion of the choices made and the behavior of the resulting models. The goal was not to identify a best set of choices, but rather to identify areas in which the models are sensitive to the choices made, and to develop a sense of where these models as a class do well or poorly in simulating the observed atmosphere.

Guthrie, Paul D.

Magnetic Photon Splitting: The S-Matrix Formulation in the Landau Representation

Calculations of reaction rates for the third-order QED process of photon splitting gamma yields gamma.gamma in strong magnetic fields traditionally have employed either the effective Lagrangian method or variants of Schwinger's proper-time technique. Recently, Mentzel, Berg and Wunner [1] presented an alternative derivation via an S-matrix formulation in the Landau representation. Advantages of such a formulation include the ability to compute rates near pair resonances above pair threshold. This paper presents new developments of the Landau representation formalism as applied to photon splitting, providing significant, advances beyond the work of [1] by summing over the spin quantum numbers of the electron propagators, and analytically integrating over the component of momentum of the intermediate states that is parallel to field. The ensuing tractable expressions for the scattering amplitudes are satisfyingly compact, and of an appearance familiar to S-matrix theory applications. Such developments can facilitate numerical computations of splitting considerably both below and above pair threshold. Specializations to two regimes of interest are obtained, namely the limit of highly supercritical fields and the domain where photon energies are far inferior to that for the threshold of single-photon pair creation. In particular, for the first time the low-frequency amplitudes are simply expressed in terms of the Gamma function, its integral and its derivatives. In addition, the equivalence of the asymptotic forms in these two domains to extant results from effective Lagrangian/proper- time formulations is demonstrated.

Baring, Matthew G.

Optical Matrix.Matrix Multiplier

Proposed apparatus for optical multiplication of two matrices based on Stanford optical vector.matrix multiplier. Does not require redundant representation of one of matrices. Because apparatus performs multiplication in fully parallel manner, incorporated as subsystem into large optical-processing system. Optical matrix.matrix multiplier processes inputs in fully parallel fashion, without redundant matrix images or ancillary intermediate electronic processing.

Gheen, Gregory

Functional reasoning in diagnostic problem solving

This work is one facet of an integrated approach to diagnostic problem solving for aircraft and space systems currently under development. The authors are applying a method of modeling and reasoning about deep knowledge based on a functional viewpoint. The approach recognizes a level of device understanding which is intermediate between a compiled level of typical Expert Systems, and a deep level at which large-scale device behavior is derived from known properties of device structure and component behavior. At this intermediate functional level, a device is modeled in three steps. First, a component decomposition of the device is defined. Second, the functionality of each device/subdevice is abstractly identified. Third, the state sequences which implement each function are specified. Given a functional representation and a set of initial conditions, the functional reasoner acts as a consequence finder. The output of the consequence finder can be utilized in diagnostic problem solving. The paper also discussed ways in which this functional approach may find application in the aerospace field.

Sticklen, Jon

CHEMREASONER: Heuristic Search over a Large Language Model’s Knowledge Space using Quantum-Chemical Feedback

The discovery of new catalysts is essential for the design of new and more efficient chemical processes in order to transition to a sustainable future. We introduce an AI-guided computational screening framework unifying linguistic reasoning with quantum-chemistry based feedback from 3D atomistic representations. Our approach formulates catalyst discovery as an uncertain environment where an agent actively searches for highly effective catalysts via the iterative combination of large language model (LLM)-derived hypotheses and atomistic graph neural network (GNN)-derived feedback. Identified catalysts in intermediate search steps undergo structural evaluation based on spatial orientation, reaction pathways, and stability. Scoring functions based on adsorption energies and barriers steer the exploration in the LLM's knowledge space toward energetically favorable, high-efficiency catalysts. We introduce planning methods that automatically guide the exploration without human input, providing competitive performance against expert-enumerated chemical descriptor-based implementations. By integrating language-guided reasoning with computational chemistry feedback, our work pioneers AI-accelerated, trustworthy catalyst discovery.

artificial intelligence

Obtaining an equivalent beam

In modeling a complex structure the researcher was faced with a component that would have logical appeal if it were modeled as a beam. The structure was a mast of a robot controlled gantry crane. The structure up to this point already had a large number of degrees of freedom, so the idea of conserving grid points by modeling the mast as a beam was attractive. The researcher decided to make a separate problem of of the mast and model it in three dimensions with plates, then extract the equivalent beam properties by setting up the loading to simulate beam-like deformation and constraints. The results could then be used to represent the mast as a beam in the full model. A comparison was made of properties derived from models of different constraints versus manual calculations. The researcher shows that the three-dimensional model is ineffective in trying to conform to the requirements of an equivalent beam representation. If a full 3-D plate model were used in the complete representation of the crane structure, good results would be obtained. Since the attempt is to economize on the size of the model, a better way to achieve the same results is to use substructuring and condense the mast to equivalent end boundary and intermediate mass points.

Butler, Thomas G.

Quantum-Assisted Variational Segmentation for Image-to-Image Wildfire Detection Using Satellite Data

The quantum computing community has been searching for suitable applications to demonstrate the potential of near-term quantum devices. Quantum machine learning is a potential candidate, particularly using models that cannot be efficiently simulated with classical computers [1, 2]. This work focuses on a transition phase of quantum computers where the quantum machine learning model is still simulable classically but projected not to be simulable as the size of the model grows. Ultimately quantum computers may have advantages for high-dimensional real-world problems. Due to the limited number of qubits in current noisy intermediate-scale quantum (NISQ) devices, the direct application of quantum computers in high dimensional data is not feasible. To remedy this problem, an encoder-decoder architecture can be utilized. The encoder model would transform the high-dimensional data into a compact representation, to a level that small quantum computers can be used today (or in the near future), and the decoder would take the quantum processed outputs back to the high-dimensional space. Addressing the two challenges of quantum machine learning, this work investigates a hybrid supervised generative model with a quantum Ising Born machine embedded as the latent distribution. The model contains four main parts (Figure 1.a.): (1) a U-NET architecture responsible for learning segmentation flow, (2) a Prior network responsible for learning an encoded latent distribution of the input data, (3) a Born machine which represents the latent distribution, and (4) a Posterior network in charge of learning the joint encoded latent distribution of inputs and target data. The initial model, proposed by [3], is optimized by (1) maximizing the overlap of the prior and posterior latent distributions, and (2) minimizing the segmentation loss. The proposed model is designed to be investigated in a simulation environment applied to the real-world application of wildfire segmentation. Specifically, the model is designed to solve the patchy wildfire segmentations of Moderate Resolution Imaging Spectroradiometer (MODIS) by taking the MODIS observations and using Visible Infrared Imaging Radiometer Suite’s (VIIRS) consistent wildfire product as the target. The model solves patchy wildfire segmentations and provides insight into the epistemic errors sourced from model variation. The model utilizes the Born machine as a QUBO solver to represent the latent space as a Bernoulli distribution. The proposed configuration allows the variational segmentation model to leverage the true quantum probabilistic nature and derive a more expressive latent configuration, increasing the model performance in describing wildfire segmentations. The quantum probabilistic information of the Born machine is directly incorporated in the Kullback-Leibler divergence loss in the prior and posterior distributions, forcing the Bernoulli latent distribution to maximize the overlap of input and joint input-target distributions. The proposed model is then trained and compared with a baseline only consisting of direct Bernoulli latent distribution with no Born machine representing the latent space. The models are evaluated based on the segmentation metrics, such as precision, recall, intersect of union, with uncertainty boundaries accounting for the stochastic nature of the model. Our findings show that even in low latent-dimensional space (due to the limit in computational power of the classical quantum simulator), we are able to effectively capture the latent representation and hence the model performs better than the baseline. The findings are a projection for scaling the model into higher dimensional latent space with the Born machine surpassing the baseline performance. Figure 1. Sub-figure (a) demonstrates the architecture for the training phase. The model consists of a Prior and Posterior network that encode inputs and joint input-target data into compact representations, respectively. The Born machine represents the latent distribution, and the U-NET branch learns the segmentation patterns of the data. The stochasticity is introduced to the U-NET through its last layer to create meaningful but stochastic segmentations. Sub-figure (b) represents the inference phase where the model takes the stochastic behavior from the prior network and injects that into the U-NET. Each attempt of inference will generate different but similar segmentations from the same distribution of the wildfire event. REFERENCES [1] Coyle, B., Mills, D., Danos, V., & Kashefi, E. (2020). The Born supremacy: quantum advantage and training of an Ising Born machine. npj Quantum Information, 6(1), 1-11. [2] Liu, J. G., & Wang, L. (2018). Differentiable learning of quantum circuit born machines. Physical Review A, 98(6), 062324. [3] Kohl, S., Romera-Paredes, B., Meyer, C., De Fauw, J., Ledsam, J. R., Maier-Hein, K., ... & Ronneberger, O. (2018). A probabilistic u-net for segmentation of ambiguous images. Advances in neural information processing systems, 31.

quantum machine learning

Planning assembly/disassembly operations for space telerobotics

Space telerobotic systems will perform complex tasks of assembly, disassembly, and repair of space-based equipment. Planning such tasks requires reasoning about the functional, physical, and geometrical properties of the equipment, as well as a representation of the characteristics and capabilities of the manipulators and sensors available for the task. The And/Or graph is a useful approach to representation of feasible assembly/disassembly sequences and provides the basis for search among alternative strategies. The paper describes the use of parts entropy measures as evaluation criteria for search in the And/Or graph space. This approach leads to candidate task plans which minimize the complexity of intermediate geometrical states.

Sanderson, Arthur C.

A statistical representation of bond coating oxidation under environmental barrier coatings

Environmental barrier coatings (EBCs) protect SiC-based ceramic matrix composites (CMCs) in turbine hot sections from high-temperature volatilization in combustion gases. The formation of a SiO 2 thermally grown oxide (TGO) is expected under the EBC after long-term operation. The oxidation resistance of the EBC is understood as a life-limiting factor for the CMC, and this work predicts long-term oxidation behavior under EBCs through a simple statistical approach. Specimens were exposed to 1350°C isothermal conditions for 100-h thermal cycles in flowing steam for up to 1000 h. The EBC morphology, SiO 2 thickness, and SiO 2 cracking behavior were assessed. Using thousands of SiO 2 thickness measurements across many millimeters of the interface, a realistic representation of the entire TGO was captured via a lognormal distribution. The lognormal fit parameters were extrapolated out to 25 000 h to assess the degree of SiO 2 growth, the spread of SiO 2 thicknesses related to the rough oxidizing interface, and percentages of the intermediate bond coating consumed. In conclusion, local interfacial defects from the coating deposition process are identified as local failure points for EBC—CMC systems.

SiO 2

The Role of Ontologies in Schema-based Program Synthesis

Program synthesis is the process of automatically deriving executable code from (non-executable) high-level specifications. It is more flexible and powerful than conventional code generation techniques that simply translate algorithmic specifications into lower-level code or only create code skeletons from structural specifications (such as UML class diagrams). Key to building a successful synthesis system is specializing to an appropriate application domain. The AUTOBAYES and AUTOFILTER systems, under development at NASA Ames, operate in the two domains of data analysis and state estimation, respectively. The central concept of both systems is the schema, a representation of reusable computational knowledge. This can take various forms, including high-level algorithm templates, code optimizations, datatype refinements, or architectural information. A schema also contains applicability conditions that are used to determine when it can be applied safely. These conditions can refer to the initial specification, to intermediate results, or to elements of the partially-instantiated code. Schema-based synthesis uses AI technology to recursively apply schemas to gradually refine a specification into executable code. This process proceeds in two main phases. A front-end gradually transforms the problem specification into a program represented in an abstract intermediate code. A backend then compiles this further down into a concrete target programming language of choice. A core engine applies schemas on the initial problem specification, then uses the output of those schemas as the input for other schemas, until the full implementation is generated. Since there might be different schemas that implement different solutions to the same problem this process can generate an entire solution tree. AUTOBAYES and AUTOFILTER have reached the level of maturity where they enable users to solve interesting application problems, e.g., the analysis of Hubble Space Telescope images. They are large (in total around 100kLoC Prolog), knowledge intensive systems that employ complex symbolic reasoning to generate a wide range of non-trivial programs for complex application do- mains. Their schemas can have complex interactions, which make it hard to change them in isolation or even understand what an existing schema actually does. Adding more capabilities by increasing the number of schemas will only worsen this situation, ultimately leading to the entropy death of the synthesis system. The root came of this problem is that the domain knowledge is scattered throughout the entire system and only represented implicitly in the schema implementations. In our current work, we are addressing this problem by making explicit the knowledge from Merent parts of the synthesis system. Here; we discuss how Gruber's definition of an ontology as an explicit specification of a conceptualization matches our efforts in identifying and explicating the domain-specific concepts. We outline the dual role ontologies play in schema-based synthesis and argue that they address different audiences and serve different purposes. Their first role is descriptive: they serve as explicit documentation, and help to understand the internal structure of the system. Their second role is prescriptive: they provide the formal basis against which the other parts of the system (e.g., schemas) can be checked. Their final role is referential: ontologies also provide semantically meaningful "hooks" which allow schemas and tools to access the internal state of the program derivation process (e.g., fragments of the generated code) in domain-specific rather than language-specific terms, and thus to modify it in a controlled fashion. For discussion purposes we use AUTOLINEAR, a small synthesis system we are currently experimenting with, which can generate code for solving a system of linear equations, Az = b.

Bures, Tomas

The Importance of Solution Studies for the Structural Characterization of the Enterovirus 5’ Cloverleaf

Enteroviruses initiate genomic replication via a highly conserved mechanism that is controlled by an RNA platform, also known as the 5’ cloverleaf (5’CL). Here, we present a biophysical analysis of the 5’CL conformation of three enterovirus serotypes under various ionic conditions, utilizing CD spectroscopy, size-exclusion chromatography, and small-angle X-ray scattering. In general, a tendency toward a smaller monomeric hydrodynamic radius in the presence of salts was observed, but the exact structural signature of each 5’CL varied depending upon the serotype. Rhinovirus B14 (RVB14) exhibited at least two monomeric conformations and a low propensity for dimerization, while poliovirus 1 (PV1) showed a high propensity for dimerization, which was enhanced by the presence of salts. Enterovirus D70 was observed to be somewhat intermediate, with primarily a monomeric structure, but possessing some potential for dimerization. The equilibrium between the two monomeric and the dimeric conformations is also discussed. These results indicate that the 5’CL conformation may be more complex than the current literature suggests, thus underscoring the need for a combined crystal and solution approach for the accurate representation of the 5’CL conformation, and the conformation of other RNA structural elements, under native conditions.

Virology

Application of Rapid Prototyping and Wire Arc Spray to the Fabrication of Injection Mold Tools (MSFC Center Director's Discretionary Fund)

Rapid prototyping (RP) is a layer-by-layer-based additive manufacturing process for constructing three-dimensional representations of a computer design from a wax, plastic, or similar material. Wire arc spray (WAS) is a metal spray forming technique, which deposits thin layers of metal onto a substrate or pattern. Marshall Space Flight Center currently has both capabilities in-house, and this project proposed merging the two processes into an innovative manufacturing technique, in which intermediate injection molding tool halves were to be fabricated with RP and WAS metal forming.

Cooper, K. G.

Dependence of Deep Convective Cell Properties on Meteorological and Aerosol Conditions during TRACER

Deep convective cells significantly influence Earth’s energy balance and water cycle. However, their accurate representation in numerical models remains challenging due to their small spatiotemporal scales and limited observational constraints. This study examines over ∼400 deep convective cells near Houston, observed by a dual-polarization C-band radar during the Tracking Aerosol Convection Interactions Experiment (TRACER) intensive observation period (June–September 2022). Cells are categorized by lifetime into short-lived (<40 min), intermediate-lived (40–80 min), and long-lived (80+ min) groups. Long-lived cells were broader (∼13.2 km at 2–4-km height) and deeper (∼11.4 km) than short-lived cells (∼6.4-km width, ∼7.31-km height). Using random forest (RF) modeling and correlation analyses, precipitable water vapor (PWV), 2–6-km lapse rate, 0–8-km bulk shear, and fine aerosol mass concentration (Mass_f) are identified as key predictors of cell lifetime. Higher PWV is associated with significantly longer convective cell lifetimes compared to the low-PWV group, particularly within low 2–6-km temperature lapse rate (LR_26km), moderate-to-higher 0–8-km bulk shear (BS_08km), and low-to-moderate Mass_f environments. RF analysis also identifies low-level (0–2 km) equivalent potential temperature, PWV, Mass_f, and surface latent heat flux as key predictors for cell width and height. Short-lived cells have higher aerosol number concentrations (500–1000-nm size range), linked to onshore wind conditions and marine aerosols; however, their low concentration suggests the sensitivity may reflect associated meteorological regimes rather than a direct aerosol effect. Long-lived cells have higher concentrations of organic and sulfate aerosols, while short-lived cells exhibit higher black carbon concentrations. These results highlight the intricate dependence of convective cell lifetimes and structure on environmental moisture, thermodynamics, wind shear, and aerosol characteristics.

54 ENVIRONMENTAL SCIENCES

Millimeter- and Submillimeter-Wave Remote Sensing Using Small Satellites

Cloud ice properties and processes play fundamental roles in atmospheric radiation and precipitation. Limited knowledge and poor representation of clouds in global climate models have led to large uncertainties about cloud feedback processes under climate change. Ice clouds have been used as a tuning parameter in the models to force agreement with observations of the radiation budget at the top of the atmosphere, and precipitation at the bottom. The lack of ice cloud measurements has left the cloud processes at intermediate altitudes unconstrained. Millimeter (mm) and submillimeter (submm)-wave radiometry is widely recognized for its potential to fill the cloud measurement gap in the middle and upper troposphere. Analyses have shown that channels from 183900 GHz offer good sensitivity to ice cloud scattering and can provide ice water path (IWP) products to an accuracy of 25 by simultaneously retrieving ice particle size (Dme) and IWP. Therefore, it is highly desirable to develop a cost-effective, compact mm/submm-wave instrument for cloud observations that can be deployed on future small satellites.This paper presents a conceptual study for a mm/submm-wave instrument for multispectral measurements of ice clouds. It discusses previous work at these frequencies by NASA Goddard Space Flight Center (GSFC) and the current instrument study, as well as receiver architectures and their anticipated performance. And finally, it describes a microsatellite prototype intended for use with this mm/submm-wave instrument.

small satellites

An intermediate-sensitivity survey at high Galactic latitude with HEAO A-1

A 314 square degree region of sky at high galactic latitude was mapped in 0.5-20 keV X-rays using summed data from the HEAO A-1 experiment. 21 sources are detected above a 5 sigma threshold corresponding to a limiting flux of about 0.2 UFU. This limit is at a decade intermediate to those achieved in the full-sky surveys, Uhuru, Ariel 5, and the HEAO A-2 experiment, and to those achieved in the Einstein partial-sky surveys. The HEAO A-1 detectors also complement these other instruments in terms of spectral response characteristics. A table of source intensities and positional error boxes for the 21 source detections is presented. A graphical representation of the positional error boxes is also presented. Identifications for 14 sources are proposed. A number-flux curve representing all high galactic latitude X-ray sources detected with HEAO A-1 has been constructed. The number-flux curve appears to be consistent with d log N/d log S = -1.5.

Shrader, C. R.