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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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NASA NTRS2005

FastScript3D - A Companion to Java 3D

FastScript3D is a computer program, written in the Java 3D(TM) programming language, that establishes an alternative language that helps users who lack expertise in Java 3D to use Java 3D for constructing three-dimensional (3D)-appearing graphics. The FastScript3D language provides a set of simple, intuitive, one-line text-string commands for creating, controlling, and animating 3D models. The first word in a string is the name of a command; the rest of the string contains the data arguments for the command. The commands can also be used as an aid to learning Java 3D. Developers can extend the language by adding custom text-string commands. The commands can define new 3D objects or load representations of 3D objects from files in formats compatible with such other software systems as X3D. The text strings can be easily integrated into other languages. FastScript3D facilitates communication between scripting languages [which enable programming of hyper-text markup language (HTML) documents to interact with users] and Java 3D. The FastScript3D language can be extended and customized on both the scripting side and the Java 3D side.

Koenig, Patti↗
NASA NTRS2024

Accounting for 3D Radiative Effects in MODIS Aerosol Retrievals near Clouds using CALIPSO Observations

Retrievals of aerosol properties near clouds from passive remote sensing is challenging. Sunlight scattered by clouds into nearby clear regions can effectively enhance the clear area reflectance. These cloud 3D radiative effects may lead to large biases in aerosol retrievals if uncorrected, risking an incorrect interpretation of satellite observations for aerosol-cloud interaction in cloudy atmosphere. In earlier studies, we developed a simple two-layer model (2LM) to estimate the cloud-induced clear-sky radiance enhancements in cloud fields. In this study, we take advantage of CALIPSO lidar observations, which should not be affected by the 3D radiative effect, to study passive aerosol retrievals in cloud fields in the Amazon region, specifically those produced by the operational Dark Target algorithm applied to Aqua-MODIS. From two-years’ worth of co-located CALIPSO/MODIS aerosol retrievals, we find a larger increase in operationally retrieved MODIS AOD from clear to cloudy regions (~0.075 or ~40%) than for the CALIPSO AOD (~0.021 or ~20%). The much larger increase in MODIS AOD is mainly due to the 3D radiative effects. After using the 2LM model to account for cloud 3D radiative effects, the clear to cloudy increase in MODIS AOD was reduced to ~0.043 (~23%), much closer to CALIPSO observations. The 3D corrected average MODIS AOD for cloudy scenes is significantly larger than AOD for clear conditions, even for cloud fraction (CF) less than 0.1, suggesting aerosols in cloudy scenes are characteristically different from aerosols in clear conditions. Furthermore, the 3D correction of AOD (i.e., τ_1D-τ_3D) increases linearly with CF for a large range of CF. We have also examined the impact of the 3D effect on aerosol Ångström Exponent (AE) and fine model fraction (FMF) of AOD. We found that the uncorrected average AE and FMF depend strongly on CF, ~25% increase in AE (decrease in particle size) and ~60% increase in FMF as CF increases from 0.05 to 0.45. The 3D correction leads to smaller average AE (bigger particle size) and FMF that are almost independent of CF. Thus, the 3D corrected aerosol properties are expected to provide more accurate information for better understanding aerosol-cloud interactions.

MODIS↗
DOE OSTI2025

3D modeling of n = 1 RMP driven heat fluxes on the SPARC tokamak PFCs using HEAT

3D heat flux calculations at the lower outer divertor plate of SPARC using the HEAT code show that 3D fields generated from error field correction coils can lead to enhanced peak heat fluxes up to 15 times larger compared to the axisymmetric case. Previously employed to simulate axisymmetric heat flux on 3D plasma facing components, the HEAT code can now predict 3D heat flux generated by non-axisymmetric plasmas. This is achieved via a new HEAT module which leverages the 3D field line tracing capabilities of MAFOT starting from an M3D-C1 (MHD resistive code) perturbed equilibria. The resulting heat flux is assigned using the magnetic footprint and the heat flux layer model, an extension of the 2D heat flux model also known as the Eich, to 3D non-axisymmetric plasmas. For SPARC, the new capabilities of HEAT are used to calculate the 3D heat loads resulting from n = 1 perturbation fields (with n indicating the toroidal periodicity) applied through a toroidal array of six picture frame coils with different amplitude. The comparison with the unperturbed case shows significant changes in shape and intensity of the heat flux profile. The results show that the application of n = 1 3D field leads to a localized enhancement of the heat flux peak, influenced by the wetted area impacted by the magnetic footprint, and the appearance of a secondary heat flux peak, whose intensity depends on amplitude of the applied 3D field and toroidal location.

3D heat flux↗
DOE OSTI2026

Performance assessment of 3D printed multi-material energy absorber for automotive bumper: pedestrian lower extremity protection

Designing an energy absorber for automotive bumpers involves balancing low-speed and high-speed impacts to ensure safety, reduce repair costs, and meet regulatory standards. Here, this study explores a novel design using multi-material 3D printing and structural optimization to fabricate a lightweight and cost-efficient energy absorber. The design effectively dissipates energy in low-speed collisions and minimizes force transmission in high-speed pedestrain impacts, helping to meet both safety and performance requirements. The energy absorber design combines 20% carbon fiber-reinforced acrylonitrile butadiene styrene (CF-ABS) and thermoplastic polyurethane (TPU) for optimal stiffness and flexibility. It uses 3D-printed lattice structures optimized through finite element simulations to help meet both low-speed and high-speed impact requirements. Full-scale energy absorbers were 3D-printed using optimized CF-ABS/TPU blends and tested under high-speed impact using the Flexible Pedestrian Legform Impactor (Flex-PLI). For fair comparison, a baseline bumper with a traditional triangular lattice structure, also 3D-printed from the same CF-ABS/TPU materials, was similarly tested. Interestingly, both the optimized and baseline 3D-printed energy absorbers showed nearly identical performance, successfully meeting injury limits. Their performances were also benchmarked against an injection-molded energy absorber. While both 3D-printed and injection-molded designs met injury limits, the 3D-printed absorber exhibited a higher tibia bending moment, indicating an opportunity for further optimization. A Techno-Economic Analysis compared the costs of producing energy absorbers using traditional manufacturing and 3D printing. The analysis highlighted that 3D printing offers cost benefits for low to medium production volumes, with the total cost per energy absorber at ∼ $\$$74, compared to traditional methods that become economical beyond 2000 units.

Additive manufacturing↗
DOE OSTI2025

Emulation of radiation transport in 3D stochastic media using 1D planar Monte Carlo stochastic media radiation transport algorithms

A subset of stochastic media radiation transport problems involves those in which radiation is incident on a thin slab of stochastic material. Particle tracking in 3D for such problems is expensive, and 1D planar models lack accuracy because they only allow the material to change in one dimension. Therefore, we propose dimensional emulation, which through a slight modification allows existing 1D planar geometry stochastic media radiation transport models to reproduce results from the equivalent 3D models by allowing the material to change in all three dimensions, reproducing the fidelity of the 3D model for the low computational cost of the 1D planar model. In this work, we apply dimensional emulation to three Monte Carlo stochastic media radiation transport models: Chord Length Sampling (CLS), the Local Realization Preserving method (LRP), and a variant of Conditional Point Sampling (CoPS). For a common Markovian benchmark set, the 3D emulation variants of these algorithms are numerically verified to reproduce the results of the 3D variants within statistics while running 1.3 to 2 times faster in the implementation within Sandia National Laboratories open-source research code PlaybookMC. The 3D emulation variants are also shown to yield a 72%–92% reduction in error for the thin slab problems in comparison to the 1D benchmark. As a result, the 3D emulation variant of CLS and CoPS-1 are shown to reproduce 3D CLS results that were used to approximate results for a 3D spherical inclusion geometry benchmark set.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Fabrication of a novel 3D-printed perfusion bioreactor for complex cell culture models

We introduce a novel fabrication method for developing a 3D-printed perfusion bioreactor (3D-PBR) to facilitate the in situ growth and differentiation of human bone marrow (BM)-derived mesenchymal stem cells (MSCs) while enabling coculture with vascular cells. To recapitulate human physiology, in vitro platforms must incorporate several key features of their native target organ. This often entails a supportive 3D architecture for growing and differentiating multiple human cell types in situ under perfusion. Other essential characteristics include reproducibility, ease of customization, and biocompatibility. Our 3D-PBR combines these features and was fabricated using a biocompatible resin-based polymer, which was 3D-printed, followed by the addition of a permeable membrane to create a coculture microenvironment. MSCs were encapsulated in a collagen-fibrin gel alongside human endothelium within the 3D-PBR. The physical cues that our 3D-PBR provided facilitated the differentiation of MSCs into specific lineages, such as adipocytes and osteoblasts. Immunohistochemistry images demonstrated that cells grown in the 3D-PBR exhibited more physiologically relevant BM perivascular niche markers compared to static culture models. Our method utilizes emerging 3D printing techniques and alternative materials, departing from traditional PDMS-based soft lithography. These advancements in fabrication further enhance in vitro platforms for diverse cell culture models and vascular permeability assays.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Validation of a Hybrid Domain Overlapping Coupling Between SAM and CFD Against the TALL-3D Transients

The System Thermal Hydraulics (STH) code SAM has been coupled to the Computational Fluid Dynamics (CFD) code Simcenter STAR-CCM+ utilizing a hybrid domain overlapping method with an explicit coupling in time. The coupling aims to extend the STH code’s applicability to scenarios where local momentum and energy transfers are important yet difficult for STH codes to capture, such as three-dimensional (3D) mixing. The coupling method’s numerical stability was verified in the past against two closed-loop configurations, and it was validated against a double T-junction experiment with 3D scalar mixing. In the present work, the coupling method is validated against the TALL-3D STH/CFD coupling benchmark facility. TALL-3D is a three-legged, liquid-metal facility with a large, pool-type enclosure (test section) that exhibits 3D flow effects to be modeled by a CFD code. The rest of the system exhibits approximately 1D behavior well-predicted by an STH code. First, the present STAR-CCM+ CFD model of the 3D test section is validated against experimental data. Then, the SAM-STARCCM+ coupled model is validated against six different TALL-3D steady states, including SAM standalone model results for comparison. Lastly, the SAM-STARCCM+ coupled model is validated against two TALL-3D transients, one exhibiting flow reversal in the test section and one exhibiting nonlinear, Limit Cycle Oscillations (LCO). For the first transient, the SAM-STARCCM+ coupled model properly predicts an increase in the test section’s inlet temperature during flow reversal, and this is not predicted by the SAM standalone model. Following flow reversal, the SAM-STARCCM+ coupled model better-predicts the initial flow recovery and following oscillations as the system approaches a final natural circulation state. For the second transient, no true final steady state is observed due to LCO. Neither the SAM-STARCCM+ coupled model nor the SAM standalone model can perfectly capture the experiment’s changing oscillation frequency during the transient. However, the SAM-STARCCM+ coupled model does reproduce the oscillatory feedback observed in the system. This is a significant achievement as the SAM-STARCCM+ coupled model only uses an explicit coupling in time, as opposed to a semi-implicit coupling. In comparison, previous STH/CFD coupling efforts of the TALL-3D facility required semi-implicit coupling to obtain similar results.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS2003

Precipitation Processes developed during ARM (1997), TOGA COARE(1992), GATE(1 974), SCSMEX(1998) and KWAJEX(1999): Consistent 2D and 3D Cloud Resolving Model Simulations

Real clouds and clouds systems are inherently three dimensional (3D). Because of the limitations in computer resources, however, most cloud-resolving models (CRMs) today are still two-dimensional (2D). A few 3D CRMs have been used to study the response of clouds to large-scale forcing. In these 3D simulations, the model domain was small, and the integration time was 6 hours. Only recently have 3D experiments been performed for multi-day periods for tropical cloud system with large horizontal domains at the National Center for Atmospheric Research. The results indicate that surface precipitation and latent heating profiles are very similar between the 2D and 3D simulations of these same cases. The reason for the strong similarity between the 2D and 3D CRM simulations is that the observed large-scale advective tendencies of potential temperature, water vapor mixing ratio, and horizontal momentum were used as the main forcing in both the 2D and 3D models. Interestingly, the 2D and 3D versions of the CRM used in CSU and U.K. Met Office showed significant differences in the rainfall and cloud statistics for three ARM cases. The major objectives of this project are to calculate and axamine: (1)the surface energy and water budgets, (2) the precipitation processes in the convective and stratiform regions, (3) the cloud upward and downward mass fluxes in the convective and stratiform regions; (4) cloud characteristics such as size, updraft intensity and lifetime, and (5) the entrainment and detrainment rates associated with clouds and cloud systems that developed in TOGA COARE, GATE, SCSMEX, ARM and KWAJEX. Of special note is that the analyzed (model generated) data sets are all produced by the same current version of the GCE model, i.e. consistent model physics and configurations. Trajectory analyse and inert tracer calculation will be conducted to identify the differences and similarities in the organization of convection between simulated 2D and 3D cloud systems.

Tao, W.-K.↗
NASA NTRS2010

ICER-3D Hyperspectral Image Compression Software

Software has been developed to implement the ICER-3D algorithm. ICER-3D effects progressive, three-dimensional (3D), wavelet-based compression of hyperspectral images. If a compressed data stream is truncated, the progressive nature of the algorithm enables reconstruction of hyperspectral data at fidelity commensurate with the given data volume. The ICER-3D software is capable of providing either lossless or lossy compression, and incorporates an error-containment scheme to limit the effects of data loss during transmission. The compression algorithm, which was derived from the ICER image compression algorithm, includes wavelet-transform, context-modeling, and entropy coding subalgorithms. The 3D wavelet decomposition structure used by ICER-3D exploits correlations in all three dimensions of sets of hyperspectral image data, while facilitating elimination of spectral ringing artifacts, using a technique summarized in "Improving 3D Wavelet-Based Compression of Spectral Images" (NPO-41381), NASA Tech Briefs, Vol. 33, No. 3 (March 2009), page 7a. Correlation is further exploited by a context-modeling subalgorithm, which exploits spectral dependencies in the wavelet-transformed hyperspectral data, using an algorithm that is summarized in "Context Modeler for Wavelet Compression of Hyperspectral Images" (NPO-43239), which follows this article. An important feature of ICER-3D is a scheme for limiting the adverse effects of loss of data during transmission. In this scheme, as in the similar scheme used by ICER, the spatial-frequency domain is partitioned into rectangular error-containment regions. In ICER-3D, the partitions extend through all the wavelength bands. The data in each partition are compressed independently of those in the other partitions, so that loss or corruption of data from any partition does not affect the other partitions. Furthermore, because compression is progressive within each partition, when data are lost, any data from that partition received prior to the loss can be used to reconstruct that partition at lower fidelity. By virtue of the compression improvement it achieves relative to previous means of onboard data compression, this software enables (1) increased return of hyperspectral scientific data in the presence of limits on the rates of transmission of data from spacecraft to Earth via radio communication links and/or (2) reduction in spacecraft radio-communication power and/or cost through reduction in the amounts of data required to be downlinked and stored onboard prior to downlink. The software is also suitable for compressing hyperspectral images for ground storage or archival purposes.

Xie, Hua↗
NASA NTRS2014

3D Printing In Zero-G ISS Technology Demonstration

The National Aeronautics and Space Administration (NASA) has a long term strategy to fabricate components and equipment on‐demand for manned missions to the Moon, Mars, and beyond. To support this strategy, NASA and Made in Space, Inc. are developing the 3D Printing In Zero‐G payload as a Technology Demonstration for the International Space Station (ISS). The 3D Printing In Zero‐G experiment ('3D Print') will be the first machine to perform 3D printing in space. The greater the distance from Earth and the longer the mission duration, the more difficult resupply becomes; this requires a change from the current spares, maintenance, repair, and hardware design model that has been used on the International Space Station (ISS) up until now. Given the extension of the ISS Program, which will inevitably result in replacement parts being required, the ISS is an ideal platform to begin changing the current model for resupply and repair to one that is more suitable for all exploration missions. 3D Printing, more formally known as Additive Manufacturing, is the method of building parts/objects/tools layer‐by‐layer. The 3D Print experiment will use extrusion‐based additive manufacturing, which involves building an object out of plastic deposited by a wire‐feed via an extruder head. Parts can be printed from data files loaded on the device at launch, as well as additional files uplinked to the device while on‐orbit. The plastic extrusion additive manufacturing process is a low‐energy, low‐mass solution to many common needs on board the ISS. The 3D Print payload will serve as the ideal first step to proving that process in space. It is unreasonable to expect NASA to launch large blocks of material from which parts or tools can be traditionally machined, and even more unreasonable to fly up multiple drill bits that would be required to machine parts from aerospace‐grade materials such as titanium 6‐4 alloy and Inconel. The technology to produce parts on demand, in space, offers unique design options that are not possible through traditional manufacturing methods while offering cost-effective, high‐precision, low‐unit on‐demand manufacturing. Thus, Additive Manufacturing capabilities are the foundation of an advanced manufacturing in space roadmap. The 3D Printing In Zero‐G experiment will demonstrate the capability of utilizing Additive Manufacturing technology in space. This will serve as the enabling first step to realizing an additive manufacturing, print‐on‐demand "machine shop" for long‐duration missions and sustaining human exploration of other planets, where there is extremely limited ability and availability of Earth‐based logistics support. Simply put, Additive Manufacturing in space is a critical enabling technology for NASA. It will provide the capability to produce hardware on‐demand, directly lowering cost and decreasing risk by having the exact part or tool needed in the time it takes to print. This capability will also provide the much‐needed solution to the cost, volume, and up‐mass constraints that prohibit launching everything needed for long‐duration or long‐distance missions from Earth, including spare parts and replacement systems. A successful mission for the 3D Printing In Zero‐G payload is the first step to demonstrate the capability of printing on orbit. The data gathered and lessons learned from this demonstration will be applied to the next generation of additive manufacturing technology on orbit. It is expected that Additive Manufacturing technology will quickly become a critical part of any mission's infrastructure.

Werkheiser, Niki↗
NASA NTRSDate not supplied

Assessing the feasibility of a spaceborne 3D lightning observing concept

The distribution of electrical charge in thunderclouds results from thermodynamic, microphysical, and kinematic processes, which also modulate thunderstorm evolution. It is no surprise that the connection between lightning and these physical processes is so strong that the increase and vertical growth of lightning activity closely follows the vertical growth of the thundercloud, but unraveling these connections is not trivial and requires observations of the three-dimensional (3D) structure of electrical activity in a cloud. Ground-based 3D lightning mapping networks give excellent 3D flash-level detail but are limited to regional coverage. Satellite-based optical lightning mappers give excellent global coverage but are largely limited to 2D summaries of flash rate and radiant intensity, albeit new flash products and stereographic techniques are chipping away this limitation. New observing strategies are needed to expand and diversify the corpus of 3D lightning datasets and motivate studies that unravel connections lightning has with these key physical processes and the surrounding environment. This study examines the feasibility of using a distributed network of orbing satellites with VHF-based lightning detectors to obtain global maps of 3D lightning activity and assess efficacy of this approach for use in a new, small satellite mission concept called CubeSpark. CubeSpark combines new VHF and high-resolution, bispectral optical instruments on a constellation of low-Earth orbiting (LEO) satellites to globally map the 3D electrical structure of thunderstorms and study how it relates to thunderstorm evolution, extreme weather, nitrogen oxide production and distribution, upper atmospheric electrical phenomena, and how 3D flash observations can complement existing satellite-based lightning mappers and improve decision support tools. To locate lightning discharges, CubeSpark seeks to use the VHF time-of-arrival technique, similar to ground-based total lightning mapping networks. The vertical location accuracy of these satellite retrievals will be of poorer quality compared to a ground-based network, which has non-trivial implications for lightning flash reconstruction and lightning-based interpretations of deep convection. We adapt a Lightning Mapping Array (LMA) simulation framework to an orbiting network and use it to address feasibility of 3D lightning detection from space with particular attention to location accuracy of VHF detections of lightning in the vertical. These simulations inform a constellation design study that defines a realistic orbital configuration and depicts the global coverage for CubeSpark. Results indicate that a 3D location accuracy of <1-2 km for each dimension can be achieved across 300-500 km wide swaths, which suggests that CubeSpark can resolve the charge structure of thunderclouds from the tropics to the mid- and high- latitudes.

Lightning↗
NASA NTRSDate not supplied

Direct 3d-Cloud Estimates From Oco-2 Radiances

3d-clouds effects result from scattering from clouds outside the field of view. These effects have previously been shown to result in a bias in estimate of carbon dioxide on the order of 0.4 ppm for good quality, bias-corrected OCO-2 observations affected by 3d-clouds (Massie et al., 2021). In this paper we directly retrieve 3d-clouds from OCO-2 synthetic and actual radiances utilizing a spectral parametrization of 3d-clouds (Schmidt et al., 2023). We find that retrieving 3d-clouds results in improves carbon dioxide estimates affected by 3d-clouds but increases carbon dioxide scatter for scenes not affected by 3d-clouds. We also find a spectral residual pattern when 3d-cloud effects are present but not retrieved that can be used to identify scenes impacted by 3d-clouds.

Susan S Kulawik↗
DOE OSTI2024

A RELAP5-3D Model of the Lobo Lead Loop

The goal of our research is to build upon the capability of RELAP5-3D to model molten lead systems. Molten lead has several potential uses in future advanced reactors like the lead fast reactor or fusion reactors that utilize dual-coolant lead lithium blankets. This potential for use in future generations of reactors highlights the necessity to develop molten lead models to ensure that they can accurately predict the thermohydraulic behavior. We have developed a RELAP5-3D model of the Lobo Lead Loop facility, located at the University of New Mexico, to verify the accuracy of RELAP5-3D via comparison to existing computational fluid dynamics results and analytical calculations. It was found that RELAP5-3D accurately calculated radiative heat transfer (within < 1%) when compared to theoretical calculations. In addition, pressure drop calculations done in RELAP5-3D demonstrated reasonable agreement within 20 kPa, mostly within ~7-15%, when compared to the computational fluid dynamics model of the facility developed by the University of New Mexico, and captured the dependence of pressure drop on flow velocity accurately. Finally, a hypothetical loss of flow transient was imposed on the RELAP5-3D model to determine the feasibility of performing a similar experiment with the Lobo Lead Loop. It was found that such an experiment could be possible as the RELAP5-3D model indicated that the temperatures of the fluid would not exceed limiting temperatures of the structure (1658 K) nor the maximum temperature of the electromagnetic pump inlet (823 K). Although there is not experimental data to begin validation, the model will be readily available for future validation studies when the experimental data is generated, especially as the model continues to evolve over time. Furthermore, the results so far demonstrate a promising first step in the verification/validation of the RELAP5-3D model of the Lobo Lead Loop.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

3D-printed micro ion trap technology for quantum information applications

Trapped-ion applications, such as in quantum information processing1, precision measurements, optical clocks and mass spectrometry, rely on specialized high-performance ion traps. The last three of these applications typically use traditional machining to customize macroscopic 3D Paul traps, whereas quantum information processing experiments usually rely on photolithographic techniques to miniaturize the traps and meet scalability requirements. Using photolithography, however, it is challenging to fabricate the complex 3D electrode structures required for optimal confinement. Here, in this work, we demonstrate a high-resolution 3D printing technology based on two-photon polymerization (2PP) that is capable of fabricating large arrays of high-performance miniaturized 3D traps. We show that 3D-printed ion traps combine the advantages, such as strong radial confinement, of traditionally machined 3D traps with on-chip miniaturization. We trap calcium ions in 3D-printed ion traps with radial trap frequencies ranging from 2 MHz to 24 MHz. The tight confinement eases ion cooling requirements and allows us to implement high-quality Rabi oscillations with Doppler cooling only. Also, we demonstrate a two-qubit gate with a Bell-state fidelity of 0.978 ± 0.012. With 3D printing technology, the design freedom is greatly expanded without sacrificing scalability and precision, so that ion trap geometries can be optimized for higher performance and better functionality.

quantum information↗
DOE OSTI2024

Geometry-complete diffusion for 3D molecule generation and optimization

Abstract Generative deep learning methods have recently been proposed for generating 3D molecules using equivariant graph neural networks (GNNs) within a denoising diffusion framework. However, such methods are unable to learn important geometric properties of 3D molecules, as they adopt molecule-agnostic and non-geometric GNNs as their 3D graph denoising networks, which notably hinders their ability to generate valid large 3D molecules. In this work, we address these gaps by introducing the Geometry-Complete Diffusion Model (GCDM) for 3D molecule generation, which outperforms existing 3D molecular diffusion models by significant margins across conditional and unconditional settings for the QM9 dataset and the larger GEOM-Drugs dataset, respectively. Importantly, we demonstrate that GCDM’s generative denoising process enables the model to generate a significant proportion of valid and energetically-stable large molecules at the scale of GEOM-Drugs, whereas previous methods fail to do so with the features they learn. Additionally, we show that extensions of GCDM can not only effectively design 3D molecules for specific protein pockets but can be repurposed to consistently optimize the geometry and chemical composition of existing 3D molecules for molecular stability and property specificity, demonstrating new versatility of molecular diffusion models. Code and data are freely available on GitHub .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

Evaluating Retrieval Algorithm Climate Stability: Estimating 3D Optical Thickness Bias Distributions by Cloud Type

Detecting climate trends on large spatiotemporal scales requires accurate, stable measurements and stable retrieval algorithms. We strive to estimate how time-variant retrieval algorithm biases may impact trend detection. Here we focus on the 3D cloud optical thickness (τc) bias, which is among the largest in passive cloud retrieval algorithms. If this bias is time dependent, a possibility with potential decadal changes in cloud morphology, it may obscure genuine trends in τc. Although previous studies have evaluated the cloud- and sun-view geometry-dependent 3D τc bias on small spatial scales, before our current study none have evaluated the stability of this well-known bias on climate-relevant large spatiotemporal scales. These studies must estimate large scale distributions of the 3D τc bias by cloud type and estimate how cloud type amount may change between two climate states. We employ a novel approach to estimate large scale distributions of 3D τc using a proxy of the bias that quantifies the departure of clouds from satisfying the 1D radiative transfer assumption used in passive τc retrievals. This existing globally-distributed proxy is an angular consistency metric that was developed using fused Moderate-Resolution Imaging Spectroradiometer (MODIS) and Multi-angle Imaging Spectroradiometer (MISR) measurements. Calculating the 3D τc bias and the proxy, for known cloud fields enables us to establish statistical relationships between these two quantities, which can be used to calculate large-scale distributions of the 3D τc bias. This approach limits the number of 3D radiative transfer simulations required to only those needed to estimate a statistical relationship between the 3D τc bias for known cloud fields and a proxy of the bias. It is likely that future studies will be needed to evaluate retrieval algorithm bias stability for other geophysical variables as the community develops climate data records from satellite observations and their retrievals. This must be done in addition to monitoring and correcting measurement errors and uncertainties and understanding their impact on retrieved essential climate variables.

Yolanda Shea↗
NASA NTRSDate not supplied

Global 3D Data Visualization and Analysis Platform With Advanced Machine Learning Capabilities in Support of Lunar Exploration

Introduction: The science goals for NASA’s Artemis program include: a) Understanding the character and origin of lunar polar volatiles, b) Conducting experimental science in the lunar environment and c) Investigating and mitigating exploration risks [1]. The permanently shadowed regions (PSRs) on the Lunar south pole are expected to host large quantities of water-ice and volatiles that are important for sustainable Lunar exploration [2]. There are several missions such as onboard Korea Pathfinder Lunar Orbiter (KPLO: Korean name Danuri) with onboard ShadowCam camera [3], Astrobotic Peregrine Mission One [4], and other efforts underway to obtain high resolution topographic, minerals, volatiles and other information on the moon. We envision a need in immediate future for platforms to integrate these data sets, provide rendering and visualization capabilities in the context of a 3D Lunar globe for easier information access and analysis. NASA's Celestial Mapping System (CMS) [5] is developed to address the need for 3D tools for planetary science investigations, mission planning, in-situ operations, in a 3D-first design constructed around a unified view of a planetary globe. At present CMS provides many critical functionalities that include: 1) equipment planning and optimized placement on Lunar surface 2) line-of-sight (LOS) analysis 3) powerful measurement tools based on 3D terrain with realistic 3D models to represent rovers, astronauts and equipment 4) visualization of derived mapping products (e.g. resource maps), and 5) a data engine for hosting new observations that are not available in other contemporary lunar data tools [5, 7]. Planetary Data Ingestion: CMS can consume and analyze data from locally hosted and external third party sources. It is compatible with Open Geospatial Consortium (OGC) data and file standards and currently integrates datasets from the Astrogeology Science Center of USGS. This includes global and local data acquired from NASA (LRO, Clementine, Lunar Orbiter) and JAXA (SELENE/Kaguya), with capability of integrating more datasets. In addition, users can specify other WMS-hosted data endpoints, which CMS can then query and stream data from automatically. To set-up an automated process for ingestion and accurate rendering, visualization and analysis of external 3rd party planetary datasets within CMS, we initiated the process of ingesting unique dataset of super-enhanced images of the permanently shadowed regions (PSRs) at the lunar poles which were produced by the Hyper-effective nOise Removal U-net Software (HORUS) tool [8]. This tool was developed to enhance the extremely low-light images of the interior of PSRs and provide the ability to see within these regions at and discern surface features (i.e. boulders and craters) down to 3 meters in size. We focused on the Nobile region on the Lunar south pole, selected site for VIPER mission and stitched several images to create a high-resolution map within one of the PSR of Nobile crater. Figure 1 shows the dark PSR zone form the original NAC layer of LRO as the base layer (left image) and the illuminated areas within that crater (center) which was created by ingesting and merging several of HORUS generated images. At present we employ a semi-automated process to ensure spatial accuracy and merger of several overlapping zones. However, we are in the process of completely automating this process by employing AI based techniques that would rank, sort, and stack the images based on their information density. The georectification of the images would employ selected features. Analysis on Ingested Planetary Datasets: Once an external planetary data-set is successfully ingested, georectified and merged seamlessly as a data-layer; CMS’ numerous analysis tools can be used on this data. A Line of Sight (LOS) tool has been developed for CMS which analyzes terrain profiles and obstructions to determine visibility for remote observers [5,6]. Figure 1 (right image) shows the viewshed analysis on the same PSR in the Nobile region. The yellow pin shows the observer location outside the PSR. The yellow area shows the visible part of PSR. The obstructed area with no visibility for the observer is shown in red. The Measurements tool allows the user to take area and distance measurements of features on the terrain using various shapes. Measurement type can be specified in a number of ways: Line, Path, Polygon, Circle, Ellipse, Square, Rectangle or Freehand. Once the shape is specified, elevation information can then be extracted along each of these shapes. Figure 2 (left) shows the measurements performed on a crater n illuminated PSR in Nobile region. The equipment placement tool allows the user to place a 3D equipment model at a desired location and analyze its coverage area. The equipment placement tool is coupled with LOS to determine the coverage. Figure 2 (right) shows an equipment placed on the Lunar terrain and it’s coverage area. The red rays are blocked sight lines and the green rays are non-obstructed sight lines with the cyan lines showing the point of intersection with the terrain. More details are provided in the video demonstrations in Reference 5. Overcoming Polar Distortions: 3D geospatial applications exhibit significant distortions in polar imagery due to several reasons: 1) distortions in the source imagery, 2) incompatible tessellation algorithms at the poles, and 3) map projections. We are leveraging new tessellation algorithms and reprojecting data using projections that are better suited for Lunar poles. The goal is to seamlessly switch to polar projections while maintaining 3D view and navigation.

Maps↗
NASA NTRSDate not supplied

Global 3D Data Visualization and Analysis Platform with Advanced Machine Learning Capabilities in Support of Lunar Exploration

Introduction: The science goals for NASA’s Artemis program include: a) Understanding the character and origin of lunar polar volatiles, b) Conducting experimental science in the lunar environment and c) Investigating and mitigating exploration risks. The permanently shadowed regions (PSRs) on the Lunar south pole are expected to host large quantities of water-ice and volatiles that are important for sustainable Lunar exploration. There are several missions such as onboard Korea Pathfinder Lunar Orbiter (KPLO: Korean name Danuri) with onboard ShadowCam camera, Astrobotic Peregrine Mission One [4], and other efforts underway to obtain high resolution topographic, minerals, volatiles and other information on the moon. We envision a need in immediate future for platforms to integrate these data sets, provide rendering and visualization capabilities in the context of a 3D Lunar globe for easier information access and analysis. NASA's Celestial Mapping System (CMS) is developed to address the need for 3D tools for planetary science investigations, mission planning, in-situ operations, in a 3D-first design constructed around a unified view of a planetary globe. At present CMS provides many critical functionalities that include: 1) equipment planning and optimized placement on Lunar surface 2) line-of-sight (LOS) analysis 3) powerful measurement tools based on 3D terrain with realistic 3D models to represent rovers, astronauts and equipment 4) visualization of derived mapping products (e.g. resource maps), and 5) a data engine for hosting new observations that are not available in other contemporary lunar data tools. Planetary Data Ingestion: CMS can consume and analyze data from locally hosted and external third party sources. It is compatible with Open Geospatial Consortium (OGC) data and file standards and currently integrates datasets from the Astrogeology Science Center of USGS. This includes global and local data acquired from NASA (LRO, Clementine, Lunar Orbiter) and JAXA (SELENE/Kaguya), with capability of integrating more datasets. In addition, users can specify other WMS-hosted data endpoints, which CMS can then query and stream data from automatically. To set-up an automated process for ingestion and accurate rendering, visualization and analysis of external 3rd party planetary datasets within CMS, we initiated the process of ingesting unique dataset of super-enhanced images of the permanently shadowed regions (PSRs) at the lunar poles which were produced by the Hyper-effective nOise Removal U-net Software (HORUS) tool. This tool was developed to enhance the extremely low-light images of the interior of PSRs and provide the ability to see within these regions at and discern surface features (i.e. boulders and craters) down to 3 meters in size. We focused on the Nobile region on the Lunar south pole, selected site for VIPER mission and stitched several images to create a high-resolution map within one of the PSR of Nobile crater. Figure 1 shows the dark PSR zone form the original NAC layer of LRO as the base layer (left image) and the illuminated areas within that crater (center) which was created by ingesting and merging several of HORUS generated images. At present we employ a semi-automated process to ensure spatial accuracy and merger of several overlapping zones. However, we are in the process of completely automating this process by employing AI based techniques that would rank, sort, and stack the images based on their information density. The georectification of the images would employ selected features. Analysis on Ingested Planetary Datasets: Once an external planetary data-set is successfully ingested, georectified and merged seamlessly as a data-layer; CMS’ numerous analysis tools can be used on this data. A Line of Sight (LOS) tool has been developed for CMS which analyzes terrain profiles and obstructions to determine visibility for remote observers. Figure 1 (right image) shows the viewshed analysis on the same PSR in the Nobile region. The yellow pin shows the observer location outside the PSR. The yellow area shows the visible part of PSR. The obstructed area with no visibility for the observer is shown in red. The Measurements tool allows the user to take area and distance measurements of features on the terrain using various shapes. Measurement type can be specified in a number of ways: Line, Path, Polygon, Circle, Ellipse, Square, Rectangle or Freehand. Once the shape is specified, elevation information can then be extracted along each of these shapes. Figure 2 (left) shows the measurements performed on a crater n illuminated PSR in Nobile region. The equipment placement tool allows the user to place a 3D equipment model at a desired location and analyze its coverage area. The equipment placement tool is coupled with LOS to determine the coverage. Figure 2 (right) shows an equipment placed on the Lunar terrain and it’s coverage area. The red rays are blocked sight lines and the green rays are non-obstructed sight lines with the cyan lines showing the point of intersection with the terrain. More details are provided in the video demonstrations in Reference 5. Overcoming Polar Distortions: 3D geospatial applications exhibit significant distortions in polar imagery due to several reasons: 1) distortions in the source imagery, 2) incompatible tessellation algorithms at the poles, and 3) map projections. We are leveraging new tessellation algorithms and reprojecting data using projections that are better suited for Lunar poles. The goal is to seamlessly switch to polar projections while maintaining 3D view and navigation.

Maps↗