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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 NTRSDate not supplied

On-Orbit OCI Characterization Measurements from the first 6 Months of the PACE Mission

The Ocean Color Instrument (OCI) on NASA’s Plankton, Aerosol, Cloud, and ocean Ecosystem (PACE) mission has been providing data to the science community since April 2024. OCI is a hyperspectral imager, providing almost daily global coverage, at a spatial resolution of 1.2km. Its design specifications were optimized for ocean color and atmospheric applications, but terrestrial studies could benefit from its hyperspectral coverage as well. The ocean color requirements called for very high radiometric accuracy, which could benefit a wide variety of applications. This paper presents results from the first 6 months of on-orbit calibration and characterization measurements, including absolute calibration, spectral registration, temporal trending of radiometric sensitivity, signal to noise ratio, and linearity, with a focus on the commissioning results obtained in the first 2 months after launch.

calibration↗
NASA NTRSDate not supplied

On-Orbit OCI Characterization Measurements from the first 6 Months of the PACE Mission

The Ocean Color Instrument (OCI) on NASA’s Plankton, Aerosol, Cloud, and ocean Ecosystem (PACE) mission has been providing data to the science community since April 2024. OCI is a hyperspectral imager, providing almost daily global coverage, at a spatial resolution of 1.2km. Its design specifications were optimized for ocean color and atmospheric applications, but terrestrial studies could benefit from its hyperspectral coverage as well. The ocean color requirements called for very high radiometric accuracy, which could benefit a wide variety of applications. This paper presents results from the first 6 months of on-orbit calibration and characterization measurements, including absolute calibration, spectral registration, temporal trending of radiometric sensitivity, signal to noise ratio, and linearity, with a focus on the commissioning results obtained in the first 2 months after launch.

calibration↗
DOE OSTI2022

Reduced Order Models Generation for HTGRs Pebble Shuffling Procedure Optimization Studies

This report provides an initial study for producing reduced-order models (ROMs) of pebble-bed high temperature gas reactor (HTGR) models for the purposes of design optimization. As an initial study, this work is meant to be exploratory---identifying useful workflows and methods for ROM generation---and not meant to be a catch-all analysis of HTGR ROM generation and usage for optimization. This report summarizes three tasks performed in Fiscal Year 2022: 1) the creation of HTGR model, 2) the sensitivity analysis of model design parameters, and 3) an introduction to ROM generation techniques. The representative HTGR model created in this work is a multiphysics equilibrium-core using the BlueCRAB (comprehensive reactor analysis bundle) reactor analysis application, coupling four physical phenomena: neutronics, streamline depletion, porous flow thermal hydraulics, and pebble heat conduction. Part of the model creation was identifying some design parameters and quantities of interest that are relevant in an optimization analysis and adjustable in the model. The sensitivity analysis utilized a polynomial chaos expansion methodology to compute global sensitivity metrics. This analysis showed that thermal hydraulics parameters and quantities of interest had a relatively small impact on simulation results. Finally, the ROM generation work involved exploring three different ROM methodologies: polynomial regression, a Gaussian process, and artificial neural networks. Using a cross-validation technique to characterize ROM performance, the Gaussian process and single-layer artificial neural networks showed the most promising results. Overall, this study was insightful and the lessons learned will be invaluable for the eventual development of an HTGR design optimization workflow.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Trends and limits of CO 2 capture in solid and liquid sorbents at standard conditions

Carbon capture and storage (CCS) plays a critical role in achieving climate change mitigation targets, offering a pathway to decarbonize power generation, industrial processes, and heat production while addressing atmospheric CO 2 removal. While CCS technologies are technically advanced, the widespread adoption of 100 % CO 2 capture capacities such as 1 mol of CO 2 /mol of material and 1 g CO 2 /g storage (targeted by the DARPA, Defense Sciences Office, USA Govt.) has raised questions about the feasibility of achieving higher capture capacities. In the context of limiting global warming to 1.5°C, reaching 100 % CO 2 capture capacity is increasingly necessary, with residual emissions requiring complementary carbon dioxide removal (CDR) technologies. This review exclusively focuses on the CO 2 capture capacities of various sorbents under standard conditions, using different evaluation metrics. This study explores the performance of solid and liquid sorbents under standard conditions, analyzing factors including surface area, pore structure, solvent type, and functionalization to identify materials optimized for industrial-scale CCS applications. Emerging sorbents, including ILs, MOFs, COFs, POPs, DES, RCC, hybrid materials, and reactive sorbents, offer significant potential for enhanced selectivity and energy-efficient regeneration. Through a systematic assessment of gravimetric, volumetric, and molar capacities, the study provides insights into material efficiencies and trade-offs, offering guidance on optimizing sorbent selection for specific applications. The research advances understanding of scalable CCS technologies, contributing to global efforts to achieve net-zero emissions and address the pressing challenge of climate change.

Absorption↗
DOE OSTI2022

On the energy landscape of symmetric quantum signal processing

Symmetric quantum signal processing provides a parameterized representation of a real polynomial, which can be translated into an efficient quantum circuit for performing a wide range of computational tasks on quantum computers. For a given polynomial f , the parameters (called phase factors) can be obtained by solving an optimization problem. However, the cost function is non-convex, and has a very complex energy landscape with numerous global and local minima. It is therefore surprising that the solution can be robustly obtained in practice, starting from a fixed initial guess Φ 0 that contains no information of the input polynomial. To investigate this phenomenon, we first explicitly characterize all the global minima of the cost function. We then prove that one particular global minimum (called the maximal solution) belongs to a neighborhood of Φ 0 , on which the cost function is strongly convex under the condition ‖ f ‖ ∞ = O ( d − 1 ) with d = d e g ( f ) . Our result provides a partial explanation of the aforementioned success of optimization algorithms.

Wang, Jiasu↗
NASA NTRS2013

JWST Integrated Science Instrument Module Alignment Optimization Tool

During cryogenic vacuum testing of the James Webb Space Telescope (JWST) Integrated Science Instrument Module (ISIM), the global alignment of the ISIM with respect to the designed interface of the JWST optical telescope element (OTE) will be measured through a series of optical characterization tests. These tests will determine the locations and orientations of the JWST science instrument projected focal surfaces and entrance pupils with respect to their corresponding OTE optical interfaces. If any optical performance non-compliances are identified, the ISIM will be adjusted to improve its performance. In order to understand how to manipulate the ISIM's degrees of freedom properly and to prepare for the ISIM flight model testing, a series of optical-mechanical analyses have been completed to develop and identify the best approaches for bringing a non-compliant ISIM element into compliance. In order for JWST to meet its observatory-level optical requirements and ambitious science goals, the ISIM element has to meet approximately 150 separate optical requirements. Successfully achieving many of those optical requirements depends on the proper alignment of the ISIM element with respect to the OTE. To verify that the ISIM element will meet its optical requirements, a series of cryogenic vacuum tests will be conducted with an OTE Simulator (OSIM). An optical Ray Trace and Geometry Model tool was developed to help solve the multi-dimensional alignment problem. The tool allows the user to determine how best to adjust the alignment of the JWST ISIM with respect to the ideal telescope interfaces so that the approximately 150 ISIM optical performance requirements can be satisfied. This capability has not existed previously.

Bos, Brent↗
DOE OSTI2021

Characterizing the Roles of Biogeochemical Cycling and Ocean Circulation in Regulating Marine Copper Distributions

Copper (Cu) is a key micronutrient for marine phytoplankton. Its oceanic biogeochemical cycle has elicited considerable attention due to dissolved Cu exhibiting a unique linear profile with depth. Several processes have been proposed for explaining this behavior. Here, in this study, we characterize the relationships between the observed Cu, PO 4 3– , and Si on a global scale. We find that the depth profiles of Cu resemble those of Si more than of PO 4 3– in the global ocean. To understand their relationships, we couple the biogeochemical and internal circulation processes in a model, fitting optimal Cu:PO 4 3– uptake ratios and remineralization length-scales to replicate the marine Cu distributions. The modeling results suggest that Cu uptake needs in the Southern Ocean are substantially higher than those in other oceanic regions. In addition, our modeling results indicate a deep Cu remineralization in the global ocean. We offer an alternative mechanism that relies on biogeochemical cycling and internal circulation to produce the linear depth profiles of dissolved Cu. Our results suggest that diatoms are likely the major phytoplankton dominating oceanic Cu cycling.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1993

Applications of wavelet-based compression to multidimensional Earth science data

A data compression algorithm involving vector quantization (VQ) and the discrete wavelet transform (DWT) is applied to two different types of multidimensional digital earth-science data. The algorithms (WVQ) is optimized for each particular application through an optimization procedure that assigns VQ parameters to the wavelet transform subbands subject to constraints on compression ratio and encoding complexity. Preliminary results of compressing global ocean model data generated on a Thinking Machines CM-200 supercomputer are presented. The WVQ scheme is used in both a predictive and nonpredictive mode. Parameters generated by the optimization algorithm are reported, as are signal-to-noise (SNR) measurements of actual quantized data. The problem of extrapolating hydrodynamic variables across the continental landmasses in order to compute the DWT on a rectangular grid is discussed. Results are also presented for compressing Landsat TM 7-band data using the WVQ scheme. The formulation of the optimization problem is presented along with SNR measurements of actual quantized data. Postprocessing applications are considered in which the seven spectral bands are clustered into 256 clusters using a k-means algorithm and analyzed using the Los Alamos multispectral data analysis program, SPECTRUM, both before and after being compressed using the WVQ program.

Bradley, Jonathan N.↗
NASA NTRS1995

Optimization of composite box-beam structures including effects of subcomponent interactions

Minimum mass designs are obtained for a simple box beam structure subject to bending, torque and combined bending/torque load cases. These designs are obtained subject to point strain and linear buckling constraints. The present work differs from previous efforts in that special attention is payed to including the effects of subcomponent panel interaction in the optimal design process. Two different approaches are used to impose the buckling constraints. When the global approach is used, buckling constraints are imposed on the global structure via a linear eigenvalue analysis. This approach allows the subcomponent panels to interact in a realistic manner. The results obtained using this approach are compared to results obtained using a traditional, less expensive approach, called the local approach. When the local approach is used, in-plane loads are extracted from the global model and used to impose buckling constraints on each subcomponent panel individually. In the global cases, it is found that there can be significant interaction between skin, spar, and rib design variables. This coupling is weak or nonexistent in the local designs. It is determined that weight savings of up to 7% may be obtained by using the global approach instead of the local approach to design these structures. Several of the designs obtained using the linear buckling analysis are subjected to a geometrically nonlinear analysis. For the designs which were subjected to bending loads, the innermost rib panel begins to collapse at less than half the intended design load and in a mode different from that predicted by linear analysis. The discrepancy between the predicted linear and nonlinear responses is attributed to the effects of the nonlinear rib crushing load, and the parameter which controls this rib collapse failure mode is shown to be the rib thickness. The rib collapse failure mode may be avoided by increasing the rib thickness above the value obtained from the (linear analysis based) optimizer. It is concluded that it would be necessary to include geometric nonlinearities in the design optimization process if the true optimum in this case were to be found.

Ragon, Scott A.↗
DOE OSTI2025

Knowledge Oriented Graph Unified Transformer (KOGUT) v0.1

KOGUT — Knowledge Oriented Graph Unified Transformer KOGUT implements the Relational Graph Transformer (RelGT) architecture for knowledge graph link prediction in biological domains, with a primary focus on microbial growth media prediction. While the original RelGT (arXiv:2505.10960) targets relational tables, time series, and multi-table databases, KOGUT adapts this architecture for heterogeneous biological knowledge graphs, providing first-in-class AI predictive models for microbial cultivation. Key Adaptations Beyond Original RelGT: - Knowledge Graph Focus: Applied to biological KGs with semantic node types (taxa, chemicals, media, phenotypes, environments) versus generic relational database tables, trained on the KG-Microbe knowledge graph (1.3M entities, 2.9M edges, 24 relation types). - Multimodal Node Encoding: Integrates node labels, categories, descriptions, and synonyms from KG metadata through learned embedding layers—adapting relational column features to graph node attributes with textual semantics. - Extended K-Hop Subgraph Strategy: Optimized neighborhood sampling (3-hop default, configurable up to 200 nodes) tuned for sparse biological networks, building on the original local-global attention framework with biological relation preservation. - Biolink Predicate Preservation: Type-specific transformations for 24 biological edge semantics (occurs_in, consumes, produces, has_phenotype, subclass_of) beyond standard relational foreign keys, enabling multi-relation link prediction. - Inductive Learning Support: Enables zero-shot predictions for novel taxa through feature-based embeddings (temperature, oxygen requirements, gram stain, cell shape), extending the original transductive relational benchmark scope to uncultured microorganisms. CheapSOTA Performance Optimizations (This Distribution): - VQ-EMA Centroid Attention: Vector quantization with exponential moving average for improved global context modeling (+5-10% MRR improvement). - HDF5 Precomputed Data Loading: One-time preprocessing of k-hop subgraphs to eliminate redundant graph traversals (2-5× training speedup). - Distributed Data Parallel Training: Multi-GPU support for scaling to larger knowledge graphs (tested on 4× NVIDIA A100 GPUs at NERSC Perlmutter). - Mixed Precision Training: Automatic mixed precision (AMP) for memory efficiency and faster training. Advantages Over Standard Knowledge Graph Embedding Models: Combines RelGT's proven multi-element tokenization (features, type, hop, structure) with graph-native biological representations, enabling interpretable link prediction across heterogeneous entities that standard embedding models (TransE, RotatE, ComplEx) and table-based transformers cannot directly model. Achieves near-perfect performance on microbial growth media prediction (MRR: 0.9966, Precision@1: 0.9932, Hit@10: 1.0000) while maintaining explainability through attention-based reasoning over biological pathways. Training Data: - KG-Microbe merged knowledge graph: 1,379,337 nodes, 2,960,472 edges - 24 biological relation types including taxonomic hierarchies, metabolic interactions, phenotype associations, and environmental relationships - Primary prediction task: Growth media suitability for microbial taxa (biolink:occurs_in, 50K edges) - Multi-relation capability: Predicts links for any of the 24 relation types, including chemical consumption/production, phenotype associations, and taxonomic classification Citation: Original RelGT Architecture: Dwivedi et al., "Relational Graph Transformer", arXiv:2505.10960, 2025 KOGUT Implementation: Knowledge Oriented Graph Unified Transformer for Microbial Growth Media Prediction Developed at Lawrence Berkeley National Laboratory (LBNL) Trained on NERSC Perlmutter supercomputer

Joachimiak, Marcin [Lawrence Berkeley National Lab↗
DOE OSTI2025

Breaking the passivation barrier via d-p orbital optimization for stable hydrogen production and sulfion upgrading

The development of energy-efficient hydrogen production technologies represents a critical pathway toward achieving global carbon neutrality objectives. This work provides fundamental insights into overcoming catalyst passivation challenges in sulfide oxidation reaction (SOR)-coupled hydrogen evolution reaction (HER) systems through precise orbital hybridization engineering. Our theoretical simulations reveal that sulfur-passivated ruthenium surfaces can effectively modulate d-p orbital hybridization, significantly reduce d-electron activity while stabilizing long-chain S 8 species and decreasing intermediate adsorption energies. Furthermore, metal carbides/ruthenium heterostructure (MC/Ru, M = V, Mo, W) was designed to achieve simultaneous optimization of both HER (∆G H* = −0.11 eV) and SOR (∆G RDS = 1.51 eV) via work-function-mediated interfacial electron transfer, which effectively tailors surface electronic states. Guided by theoretical predictions, we successfully synthesized a series of metal carbides/ruthenium/nitrogen-doped carbon catalysts based on a solid-phase reaction and designated as MC/Ru@NC (M = V, Mo, W). The optimized VC/Ru@NC catalyst exhibits exceptional performance in a membrane-free two-electrode system, achieving an ultralow cell voltage of 0.76 V at 200 mA cm −2 with outstanding stability over 1600 h, while maintaining 97.5 % Faradaic efficiency for hydrogen production and 73.8 % sulfur recovery efficiency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Land-based wind turbines with flexible rail-transportable blades – Part 2: 3D finite element design optimization of the rotor blades

Abstract. Increasing growth in land-based wind turbine blades to enable higher machine capacities and capacity factors is creating challenges in design, manufacturing, logistics, and operation. Enabling further blade growth will require technology innovation. An emerging solution to overcome logistics constraints is to segment the blades spanwise and chordwise, which is effective, but the additional field-assembled joints result in added mass and loads, as well as increased reliability concerns in operation. An alternative to this methodology is to design slender flexible blades that can be shipped on rail lines by flexing during transport. However, the increased flexibility is challenging to accommodate with a typical glass-fiber, upwind design. In a two-part paper series, several design options are evaluated to enable slender flexible blades: downwind machines, optimized carbon fiber, and active aerodynamic controls. Part 1 presents the system-level optimization of the rotor variants as compared to conventional and segmented baselines, with a low-fidelity representation of the blades. The present work, Part 2, supplements the system-level optimization in Part 1 with high-fidelity blade structural optimization to ensure that the designs are at feasible optima with respect to material strength and fatigue limits, as well as global stability and structural dynamics constraints. To accommodate the requirements of the design process, a new version of the Numerical Manufacturing And Design (NuMAD) code has been developed and released. The code now supports laminate-level blade optimization and an interface to the International Energy Agency Wind Task 37 blade ontology. Transporting long, flexible blades via controlled flapwise bending is found to be a viable approach for blades of up to 100 m. The results confirm that blade mass can be substantially reduced by going either to a downwind design or to a highly coned and tilted upwind design. A discussion of active and inactive constraints consisting of material rupture, fatigue damage, buckling, deflection, and resonant frequencies is presented. An analysis of driving load cases revealed that the downwind designs are dominated by loads from sudden, abrupt events like gusts rather than fatigue. Finally, an analysis of carbon fiber spar caps for downwind machines finds that, compared to typical carbon fibers, the use of a new heavy-tow carbon fiber in the spar caps is found to yield between 9 % and 13 % cost savings.

17 WIND ENERGY↗
DOE OSTI2017

Pillars of the Mantle: Imaging the Interior of the Earth with Adjoint Tomography. In: PEARC17 Proceedings of the Practice and Experience in Advanced Research Computing 2017 on Sustainability, Success and Impact, Article No. 75

In this work, we investigate global seismic tomographic models obtained by spectral-element simulations of seismic wave propagation and adjoint methods. Global crustal and mantle models are obtained based on an iterative conjugate-gradient type of optimization scheme. Forward and adjoint seismic wave propagation simulations, which result in synthetic seismic data to make measurements and data sensitivity kernels to compute gradient for model updates, respectively, are performed by the SPECFEM3D_GLOBE package [1] [2] at the Oak Ridge Leadership Computing Facility (OLCF) to study the structure of the Earth at unprecedented levels. Using advances in solver techniques that run on the GPUs on Titan at the OLCF, scientists are able to perform large-scale seismic inverse modeling and imaging. Using seismic data from global and regional networks from global CMT earthquakes, scientists are using SPECFEM3D_GLOBE to understand the structure of the mantle layer of the Earth. Visualization of the generated data sets provide an effective way to understand the computed wave perturbations which define the structure of mantle in the Earth.

Pugmire, David↗
NASA NTRS2012

Integration of Linear Dynamic Emission and Climate Models with Air Traffic Simulations

Future air traffic management systems are required to balance the conflicting objectives of maximizing safety and efficiency of traffic flows while minimizing the climate impact of aviation emissions and contrails. Integrating emission and climate models together with air traffic simulations improve the understanding of the complex interaction between the physical climate system, carbon and other greenhouse gas emissions and aviation activity. This paper integrates a national-level air traffic simulation and optimization capability with simple climate models and carbon cycle models, and climate metrics to assess the impact of aviation on climate. The capability can be used to make trade-offs between extra fuel cost and reduction in global surface temperature change. The parameters in the simulation can be used to evaluate the effect of various uncertainties in emission models and contrails and the impact of different decision horizons. Alternatively, the optimization results from the simulation can be used as inputs to other tools that monetize global climate impacts like the FAA s Aviation Environmental Portfolio Management Tool for Impacts.

Sridhar, Banavar↗
DOE OSTI2021

Optimizing Carbon Cycle Parameters Drastically Improves Terrestrial Biosphere Model Underestimates of Dryland Mean Net CO 2 Flux and its Inter-Annual Variability

Drylands occupy ~40% of the land surface and are thought to dominate global carbon (C) cycle inter-annual variability (IAV). Therefore, it is imperative that global terrestrial biosphere models (TBMs), which form the land component of IPCC earth system models, are able to accurately simulate dryland vegetation and biogeochemical processes. However, compared to more mesic ecosystems, TBMs have not been widely tested or optimized using in situ dryland CO 2 fluxes. Here, for this work, we address this gap using a Bayesian data assimilation system and 89 site-years of daily net ecosystem exchange (NEE) data from 12 southwest US Ameriflux sites to optimize the C cycle parameters of the ORCHIDEE TBM. The sites span high elevation forest ecosystems, which are a mean sink of C, and low elevation shrub and grass ecosystems that are either a mean C sink or “pivot” between an annual C sink and source. We find that using the default (prior) model parameters drastically underestimates both the mean annual NEE at the forested mean C sink sites and the NEE IAV across all sites. Our analysis demonstrated that optimizing phenology parameters are particularly useful in improving the model's ability to capture both the magnitude and sign of the NEE IAV. At the forest sites, optimizing C allocation, respiration, and biomass and soil C turnover parameters reduces the underestimate in simulated mean annual NEE. Our study demonstrates that all TBMs need to be calibrated for dryland ecosystems before they are used to determine dryland contributions to global C cycle variability and long-term carbon-climate feedbacks.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Modeling Global Carbon Costs of Plant Nitrogen and Phosphorus Acquisition

Abstract Most Earth system models (ESMs) do not explicitly represent the carbon (C) costs of plant nutrient acquisition, which leads to uncertainty in predictions of the current and future constraints to the land C sink. We integrate a plant productivity‐optimizing nitrogen (N) and phosphorus (P) acquisition model (fixation & uptake of nutrients, FUN) into the energy exascale Earth system (E3SM) land model (ELM). Global plant N and P uptake are dynamically simulated by ELM‐FUN based on the C costs of nutrient acquisition from mycorrhizae, direct root uptake, retranslocation from senescing leaves, and biological N fixation. We benchmarked ELM‐FUN with three classes of products: ILAMB, a remotely sensed nutrient limitation product, and CMIP6 models; we found significant improvements in C cycle variables, although the lack of more observed nutrient data prevents a comprehensive level of benchmarking. Overall, we found N and P co‐limitation for 80% of land area, with the remaining 20% being either predominantly N or P limited. Globally, the new model predicts that plants invested 4.1 Pg C yr −1 to acquire 841.8 Tg N yr −1 and 48.1 Tg P yr −1 (1994–2005), leading to significant downregulation of global net primary production (NPP). Global NPP is reduced by 20% with C costs of N and 50% with C costs of NP. Modeled and observed nutrient limitation agreement increases when N and P are considered together ( r 2 from 0.73 to 0.83).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Resilient Design of Continuous-time Distributed Optimization Algorithm in the Presence of Cyber-attacks

This paper presents a continuous-time resilient distributed optimization algorithm based on competitive interaction design method on connected graphs in the presence of adversaries. Here, the competitive interaction method allows us to design a network that protects the multi-agent systems from adversaries without requiring high network connectivity. In addition, the proposed algorithm does not require the global information about the number of adversaries. First, we show that the proposed distributed algorithm solves the resilient distributed optimization problem with no attack on the communication links. Second, we show that the proposed continuous-time distributed optimization algorithm on connected graphs converges to the small neighborhood of the optimal solution in the presence of cyber-attacks onto the communication channel. Simulations are presented to illustrate our theoretical results.

97 MATHEMATICS AND COMPUTING↗