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NASA NTRSDate not supplied

Visioning a Global Carbon Monitoring System That Can Quantify and Attribute Ocean Carbon Dioxide Removal: Where Are We Now and How Might We Get There?

As atmospheric greenhouse gas concentrations and the resulting social costs rise, it is increasingly important to conduct research on technical approaches to remove carbon dioxide from the atmosphere at the gigaton scale. One highly uncertain but perhaps plausible solution is ocean carbon dioxide (CO2) removal (CDR), which encompasses a suite of proposed techniques for increasing the net flux of CO2 from the atmosphere to the ocean. As reflected in a 2022 National Academy of Sciences report, interest in ocean CDR is rapidly growing, and new stakeholders from a wide range of fields want access to air-sea CO2 flux and ocean carbon information to understand the potential risks and benefits of ocean CDR. Moreover, there is an urgent need for research to develop a scientific basis to support these societal needs. At the same time, there is a growing need to vision a global carbon monitoring system that can quantify natural and anthropogenic perturbations in the air-sea CO2 flux to quantify and attribute the impacts of ocean CDR efforts on the ocean carbon sink. Here, we propose to present nascent efforts at the Ames Research Center to leverage NASA's unique remote sensing and computational capabilities and expertise in basic and applied Earth science to meet the needs of the ocean CDR stakeholder community as represented by the OceanVisions network. Specifically we aim to develop a global ocean CDR scenario explorer with two objectives: 1) to make quantitative estimates of the air-sea CO2 flux and its uncertainty more accessible to a wide range of users, and 2) to enable these diverse users to interactively explore the uncertain impacts on air-sea CO2 fluxes in a wide range of ocean CDR scenarios. The information would be provided to users via a public graphical user interface, and the results would be based on a new synthesis of scientific observations and knowledge in a global ocean mixed layer inverse model run on supercomputers. The proposed tool aims to fill a unique and valuable niche for users and the scientific community by balancing tradeoffs between user interests, scientific knowledge, and technical capabilities. We will conclude by visioning the potential implications for a global carbon monitoring system in a world with gigaton scale ocean CDR.

Global↗
DOE OSTI2024

Comparative Assessment of U-Net-Based Deep Learning Models for Segmenting Microfractures and Pore Spaces in Digital Rocks

Segmentation of high-resolution X-ray microcomputed tomography (µCT) images is crucial in digital rock physics (DRP), affecting the characterization and analysis of microscale phenomena in the porous media. The complexity of geological structures and nonideal scanning conditions pose significant challenges to conventional image segmentation approaches. Motivated by the recent increasing popularity of deep learning (DL) techniques in image processing, this work undertakes a comparative study of DL models, specifically U-Net and its variants, for segmenting multiple targets with distinguished features in digital rocks, including discrete fracture networks (DFNs), pore spaces, and solid rock. Particularly, DFNs have a smaller volumetric fraction over others, bringing in a substantial challenge of imbalanced segmentation. The primary focus is to evaluate the architecture and feature enhancement strategies of various DL models, including U-Net, attention U-Net, residual U-Net, U-Net++, and residual U-Net++. The models were designed as 2.5D, utilizing a central 2D image and its two adjacent upper and lower 2D images as input to provide a pseudo-3D context. In addition, because the ground truth of segmentation was unknown for real-world digital rocks, we created a benchmark data set following the inverse operations of segmentation. The data synthesis started from the label images (i.e., solid rock, pore spaces, and DFNs), followed by simulating partial volume blurring, adding random background noise, and introducing ring artifacts to mimic real raw X-ray µCT images. The data set, which included various rock types (i.e., sandstone and artificial data), scanning resolution, and magnitudes of noise and artifacts, was divided into training and testing data sets with a 90% and 10% ratio, respectively. Moreover, in addition to the conventional pixel-wise evaluation metrics, the physics-based metric of the lattice-Boltzmann method (LBM) simulated permeability provided more comprehensive assessments. The results demonstrated that the residual connections, nested architectures, and redesigned skip connections contribute to the model performance and give the residual U-Net++ the highest accuracy. The improvements were mainly on the boundaries and small targets, especially the DFNs, which dominate the interconnectivity and therefore affect the permeability greatly. This study also rigorously evaluated the efficiency and generalization of each model, demonstrating that the sophisticated architectures achieved excellent practicability and maintained robust performance on completely unseen data, ensuring their suitability for diverse and challenging DRP applications.

58 GEOSCIENCES↗
NASA NTRS2014

Assimilation of SMOS Soil Moisture Retrievals in the Land Information System

Soil moisture is a crucial variable for weather prediction because of its influence on evaporation. It is of critical importance for drought and flood monitoring and prediction and for public health applications. The NASA Short-term Prediction Research and Transition Center (SPoRT) has implemented a new module in the NASA Land Information System (LIS) to assimilate observations from the ESA's Soil Moisture and Ocean Salinity (SMOS) satellite. SMOS Level 2 retrievals from the Microwave Imaging Radiometer using Aperture Synthesis (MIRAS) instrument are assimilated into the Noah LSM within LIS via an Ensemble Kalman Filter. The retrievals have a target volumetric accuracy of 4% at a resolution of 35-50 km. Parallel runs with and without SMOS assimilation are performed with precipitation forcing from intentionally degraded observations, and then validated against a model run using the best available precipitation data, as well as against selected station observations. The goal is to demonstrate how SMOS data assimilation can improve modeled soil states in the absence of dense rain gauge and radar networks.

Blankenship, Clay↗
NASA NTRS2014

Assimilation of SMOS Soil Moisture Retrievals in the Land Information System

Soil moisture is a crucial variable for weather prediction because of its influence on evaporation. It is of critical importance for drought and flood monitoring and prediction and for public health applications. The NASA Short-term Prediction Research and Transition Center (SPoRT) has implemented a new module in the NASA Land Information System (LIS) to assimilate observations from the ESA's Soil Moisture and Ocean Salinity (SMOS) satellite. SMOS Level 2 retrievals from the Microwave Imaging Radiometer using Aperture Synthesis (MIRAS) instrument are assimilated into the Noah LSM within LIS via an Ensemble Kalman Filter. The retrievals have a target volumetric accuracy of 4% at a resolution of 35-50 km. Parallel runs with and without SMOS assimilation are performed with precipitation forcing from intentionally degraded observations, and then validated against a model run using the best available precipitation data, as well as against selected station observations. The goal is to demonstrate how SMOS data assimilation can improve modeled soil states in the absence of dense rain gauge and radar networks.

Blakenship, Clay↗
NASA NTRS2021

Neutral–neutral synthesis of organic molecules in cometary comae

Remote and in situ observations of cometary gases have revealed the presence of a wealth of complex organic molecules, including carbon chains, alcohols, imines, and the amino acid glycine. Such chemical complexity in cometary material implies that impacts by comets could have supplied reagents for prebiotic chemistry to young planetary surfaces. However, the assumption that some of the molecules observed in cometary comae at millimetre wavelengths originate from ices stored inside the nucleus has not yet been proven. In fact, the comae of moderately-active comets reach sufficient densities within a few thousand kilometres of the nucleus for an active (solar radiation-driven) photochemistry to ensue. Here, we present results from our latest chemical-hydrodynamic models incorporating an updated reaction network, and show that the commonly-observed HC3N (cyanoacetylene) and NH2CHO (formamide) molecules can be efficiently produced in cometary comae as a result of two-body, neutral–neutral, gas-phase reactions involving well-known coma species. In the presence of a near-nucleus distributed source of CN (similar to that observed by the Rosetta spacecraft at comet 67P), we find that sufficient HC3N and NH2CHO can be synthesized to match the abundances of these molecules observed previously in Oort cloud comets. The precise coma origins of these (and other) complex organic molecules can be verified through radio interferometric mapping observations, for example using the Atacama Large Millimeter/submillimeter Array.

Comets↗
DOE OSTI2026

Irradiation-Induced Structural Disorder and Its Influence on the Mechanical Response of Polycrystalline MoS2

Molybdenum disulfide (MoS2) thin films are widely used as dry-film lubricants and protective coatings in aerospace and other radiation-exposed environments. Conventional synthesis routes produce polycrystalline films whose grain boundaries and other native defects cause their mechanical and tribological behavior to differ substantially from that of ideal single crystals. Under irradiation, these films progressively evolve from polycrystalline structures, composed of layered MoS2 grains, into highly disordered and eventually amorphous structures, altering both their tribological performance and mechanical integrity. Here, we employ reactive atomistic simulations to investigate irradiation-driven structural evolution in bulk polycrystalline MoS2. Using controlled primary knock-on atom (PKA) events, we characterize the progressive transition from a polycrystalline microstructure to an amorphous network by tracking defect accumulation and structural disorder. We then establish how this transition modifies the dominant deformation mechanisms and the temperature-dependent tensile response. Specifically, irradiation suppresses interlayer sliding and delamination, mechanisms which facilitate the deformation of the pristine polycrystal, resulting in defect-induced hardening. Broadly, our results establish direct process–structure–property relationships linking irradiation-induced defect accumulation, microstructural evolution, deformation mechanisms, and mechanical behavior, providing an atomistic framework for understanding the structural integrity and long-term reliability of irradiated MoS2 coatings.

Moore, Daniel [Sandia National Laboratories (SNL)]↗
DOE OSTI2026

Visualizing Crystallization Dynamics and Transformation Pathways of Disordered Rocksalt Oxides During Thermally Activated Sol–Gel Synthesis

Sol–gel synthesis is a wet-chemical processing route for fabricating functional materials with control over composition and microstructure at relatively low temperatures compared to conventional solid-state synthesis. While sol–gel process initiates with intermixed molecular precursors, the early-stage nucleation pathways are insufficiently understood. Here, in this study, the chemical and structural transformation of ion disordered rocksalt (DRX) Li 1.2 Mn 0.4 Ti 0.4 O 2 (LMTO), a promising cathode material for lithium batteries, is studied by multiscale characterizations. In situ heating transmission electron microscopy (TEM) using a liquid cell visualizes and identifies crystallization pathways at the nanoscale. While some regions follow a classical multi-step transition through thermodynamically stable intermediates, others exhibit a kinetic shortcut via a localized amorphous matrix to directly form the DRX structure. Macroscale Fourier transform infrared spectroscopy corroborates the findings and reveals that transition metal ions are more strongly incorporated into the acetate-coordinated network than lithium. Although in situ heating TEM captures diverse local transformation pathways, in situ synchrotron X-ray diffraction indicates that the macroscopic transformation proceeds predominantly through spinel LMTO and lithium titanates toward DRX-LMTO. The findings uncover the spatiotemporal chemical and structural transformations in sol–gel derived DRX-LMTO materials, and call for fine-tuning of such sol–gel chemistries to manipulate the crystallization pathways and achieve target material homogeneity more efficiently.

cathode material↗
DOE OSTI2026

Surface-Initiated Atom Transfer Radical Polymerization Using Hydrogel Reactors

Atom transfer radical polymerization (ATRP) is a controlled radical polymerization method that enables the synthesis of tailored polymeric materials with low dispersity, highlighting its immense potential for green fabrication of advanced materials. However, its broader implementation is limited by challenges in product isolation, maintaining catalyst activity, and mitigating atmospheric sensitivity arising from oxygen-sensitive metal catalysts. Here, gelatin hydrogels (GHs) are introduced as a soft “reactor” matrix for interfacial ATRP, operating with minimal metal-catalyst loading while exhibiting possibly an organoreductive behavior. This strategy leverages activator regeneration via electron transfer through a ligand–metal charge-transfer (LMCT) mechanism to reduce oxidized metal catalysts within the GH network. Polymerization is evaluated by growing polymer brushes at an active interface formed between GHs swollen in monomer solution and an initiating surface, and sequential growth experiments confirmed that GH-mediated ATRP preserves living character. Under UV illumination, LMCT is activated, producing polymers both at the desired interface and within the GH bulk. UV–Vis spectroscopy revealed active reduction of Cu(II) to Cu(I) along with concentration-dependent complex formation, indicating dynamic coordination chemistry within the hydrogel. The redox-active arginine- and glutamic acid-rich gelatin backbone coordinates and reduces the metal center, enabling ATRP at ppm-level catalyst concentrations. While polymerization proceeds in GH-Cu(II) reactors, adding external mobile ligands to the GH results in longer polymer brushes. Here, the results reported here are exploratory. More experiments are needed to characterize polymer brush growth in GHs and compare it to conventional surface-initiated polymerization in solution.

Absorption↗
NASA NTRS1990

Multiprocessor architecture: Synthesis and evaluation

Multiprocessor computed architecture evaluation for structural computations is the focus of the research effort described. Results obtained are expected to lead to more efficient use of existing architectures and to suggest designs for new, application specific, architectures. The brief descriptions given outline a number of related efforts directed toward this purpose. The difficulty is analyzing an existing architecture or in designing a new computer architecture lies in the fact that the performance of a particular architecture, within the context of a given application, is determined by a number of factors. These include, but are not limited to, the efficiency of the computation algorithm, the programming language and support environment, the quality of the program written in the programming language, the multiplicity of the processing elements, the characteristics of the individual processing elements, the interconnection network connecting processors and non-local memories, and the shared memory organization covering the spectrum from no shared memory (all local memory) to one global access memory. These performance determiners may be loosely classified as being software or hardware related. This distinction is not clear or even appropriate in many cases. The effect of the choice of algorithm is ignored by assuming that the algorithm is specified as given. Effort directed toward the removal of the effect of the programming language and program resulted in the design of a high-level parallel programming language. Two characteristics of the fundamental structure of the architecture (memory organization and interconnection network) are examined.

Standley, Hilda M.↗
DOE OSTI2025

Simultaneous prediction of structural properties in epitaxially–grown GaN with quantum and conventional multi–output learning algorithms

Hundreds of GaN thin film crystal plasma–assisted molecular beam epitaxy synthesis experiment records spanning two decades were organized into a dataset correlating the growth experiment design parameters with discrete, binary determinations of crystallinity and surface morphology. Conventional data science techniques as well as both quantum and classical multi–output supervised machine learning algorithms were implemented to investigate the relationships between the operating parameter data and the structural figures of merit. Correlation coefficients, decision tree nodes, p–values, and SHAP values all support substrate temperature and gallium effusion cell conditions as being statistically significant for simultaneously influencing GaN crystallinity and surface morphology. Here, a conventional deep neural network learned best from the data, followed by a quantum–classical hybrid gradient boosting algorithm. When combined with calculations of uncertainty intervals based on VennAbers predictors, machine learning predictions of both structural properties show good agreement with results reported in published experimental literature.

36 MATERIALS SCIENCE↗
NASA NTRS2019

Finding Evidence of a Prebiotic Pyruvate Reaction Network in Meteorites

The organic compounds of carbonaceous chondrites are structurally diverse products of the prolonged abiotic chemistry that occurred before and during the early stages of the solar system. They also represent the types of prebiotic compounds that may have participated in chemical evolutionary processes that gave rise to life. Pyruvic acid is a key component of primary metabolism that has recently been found in carbonaceous chondrites. Its prominence in biology has inspired us to explore its chemistry and possible role in the origin of metabolism. Our laboratory investigations have found that pyruvate (the ionized form of pyruvic acid) can serve as a single-source reactant to generate what we term a pyruvate reaction network (PRN). The core of the PRN is driven by pyruvate aldol polymerization and decay reactions. These decay reactions lead to the production of stable and unstable compounds which include mono, di, and tricarboxylic acids and a variety of keto acids. Importantly, many of these reactions apparently lead back to pyruvate, establishing a feedback process. Finding evidence of this reaction network in meteorites would establish that the chemistry of pyruvate did occur in a prebiotic environment and indeed many of the known compounds found in pyruvate reaction mixtures were detected in the Murchison and Murray meteorites. However, multiple synthetic origins, not tied to pyruvate chemistry, might also explain their meteoritic presence. Thus finding compounds unique to the PRN, such as reaction intermediates, would provide stronger evidence in support of its prebiotic relevance. The identity of these intermediates can only be confirmed by acquiring chemical standards, however, as most are not available commercially, we engaged in extensive chemical synthesis. Obtaining these standards also provides the opportunity to study their subsequent chemistry and roles in the PRN.

Rios, Andro↗
NASA NTRS2019

Finding Evidence of a Prebiotic Pyruvate Reaction Network in Meteorites

The organic compounds of carbonaceous chondrites are structurally diverse products of the prolonged abiotic chemistry that occurred before and during the early stages of the solar system. They also represent the types of prebiotic compounds that may have participated in chemical evolutionary processes that gave rise to life. Pyruvic acid is a key component of primary metabolism that has recently been found in carbonaceous chondrites. Its prominence in biology has inspired us to explore its chemistry and possible role in the origin of metabolism. Our laboratory investigations have found that pyruvate (the ionized form of pyruvic acid) can serve as a single-source reactant to generate what we term a pyruvate reaction network (PRN). The core of the PRN is driven by pyruvate aldol polymerization and decay reactions. These decay reactions lead to the production of stable and unstable compounds which include mono, di, and tricarboxylic acids and a variety of keto acids. Importantly, many of these reactions apparently lead back to pyruvate, establishing a feedback process. Finding evidence of this reaction network in meteorites would establish that the chemistry of pyruvate did occur in a prebiotic environment and indeed many of the known compounds found in pyruvate reaction mixtures were detected in the Murchison and Murray meteorites. However, multiple synthetic origins, not tied to pyruvate chemistry, might also explain their meteoritic presence. Thus finding compounds unique to the PRN, such as reaction intermediates, would provide stronger evidence in support of its prebiotic relevance. The identity of these intermediates can only be con-firmed by acquiring chemical standards, however, as most are not available commercially, we engaged in extensive chemical synthesis. Obtaining these standards also provides the opportunity to study their subsequent chemistry and roles in the PRN.

Rios, A. C.↗
DOE OSTI2025

High Pressure Synthesis of Rubidium Superhydrides

Through laser-heated diamond anvil cell experiments, we synthesize a series of rubidium superhydrides and explore their properties with synchrotron x-ray powder diffraction and Raman spectroscopy measurements, combined with density functional theory calculations. Upon heating rubidium monohydride embedded in H 2 at a pressure of 18 GPa, we form RbH 9 − I , which is stable upon decompression down to 8.7 GPa, the lowest stability pressure of any known superhydride. At 22 GPa, another polymorph, RbH 9 − II is synthesised at high temperature. Unique to the Rb-H system among binary metal hydrides is that further compression does not promote the formation of polyhydrides with higher hydrogen content. Instead, heating above 87 GPa yields RbH 5 , which exhibits two polymorphs ( RbH 5 − I and RbH 5 − II ). All of the crystal structures comprise a complex network of quasimolecular H 2 units and H − anions, with RbH 5 providing the first experimental evidence of linear H 3 − anions. Published by the American Physical Society 2025

Kuzovnikov, Mikhail A.↗
NASA NTRS2012

The Potential for a Ka-band (32 GHz) Worldwide VLBI Network

Ka-band (32 GHz, 9mm) Very Long Baseline Interferometric (VLBI) networking has now begun and has tremendous potential for expansion over the next few years. Ka-band VLBI astrometry from NASA's Deep Space Network has already developed a catalog of 470 observable sources with highly accurate positions. Now, several antennas worldwide are planning or are considering adding Ka-band VLBI capability. Thus, there is now an opportunity to create a worldwide Ka-band network with potential for high resolution imaging and astrometry. With baselines approaching a Giga-lambda, a Ka-band network would be able to probe source structure at the nano-radian (200 as) level ( 100X better than Hubble) and thus gain insight into the astrophysics of the most compact regions of emission in active galactic nuclei. We discuss the advantages of Ka-band, show the known sources and candidates, simulate projected baseline (uv) coverage, and discuss potential radio frequency feeds. The combination of these elements demonstrates the feasibility of a worldwide Ka network within the next few years!

quasar↗
DOE OSTI2025

Chemically and Mechanically Recyclable Vitrimers from Carbon Dioxide-Based Polycarbonates

Designing thermoset materials with dynamic crosslinks is an important strategy to mitigate rising global carbon dioxide emission levels. The development of polymers from sustainable feedstocks, with efficient manufacturing methods, for high-value applications, and with circular end-of-use solutions is essential for advancing material technologies. One approach involves exploiting carbon dioxide itself as feedstock to create high performance, sustainable materials, by enchaining 50 mol% CO2 via copolymerization with epoxides to yield polycarbonates. This work describes the synthesis, end-functionalization, and curing of poly(propylene carbonate) (PPC) and poly(cyclohexene carbonate) (PCHC) into beta-hydroxy ester vitrimers. These vitrimers demonstrate the ability to be mechanically reprocessed up to 3 times with retention of the material’s properties through dynamic transesterification exchange reactions. The polycarbonate vitrimers with gel fractions exceeding 90 % exhibit high tensile strength (> 50 MPa) and Young’s modulus (> 2 GPa), achieved by varying repeat unit structure in the polymer backbone from the low Tg PPC to the more rigid high Tg PCHC structures. Owing to an entropically favorable chain back-biting mechanism, the network chains can be cleaved and depolymerized into cyclic small molecules. In the case of PCHC, this process enables repolymerization back to polycarbonates with 69 wt.% CO2 retention through life-cycles. The promising mechanical performance and recyclability of these CO2-based polycarbonate vitrimers indicate their potential for sustainable, high-performance materials, paving the way for future innovations in circular polymer technologies and carbon capture utilization.

36 MATERIALS SCIENCE↗
NASA NTRS2002

INTEX-NA: Intercontinental Chemical Transport Experiment - North America

INTEX-NA is an integrated atmospheric chemistry field experiment to be performed over North America using the NASA DC-8 and P-3B aircraft as its primary platforms. It seeks to understand the exchange of chemicals and aerosols between continents and the global troposphere. The constituents of interest are ozone and its precursors (hydrocarbons, NOX and HOX), aerosols, and the major greenhouse gases (CO2, CH4, N2O). INTEX-NA will provide the observational database needed to quantify inflow, outflow, and transformations of chemicals over North America. INTEX-NA is to be performed in two phases. Phase A will take place during the period of May-August 2004 and Phase B during March-June 2006. Phase A is in summer when photochemistry is most intense and climatic issues involving aerosols and carbon cycle are most pressing, and Phase B is in spring when Asian transport to North America is at its peak. INTEX-NA will coordinate its activities with concurrent measurement programs including satellites (e. g. Terra, Aura, Envisat), field activities undertaken by the North American Carbon Program (NACP), and other U.S. and international partners. However, it is being designed as a 'stand alone' mission such that its successful execution is not contingent on other programs. Synthesis of the ensemble of observation from surface, airborne, and space platforms, with the help of global/regional models is an important It is anticipated that approximately 175 flight hours for each of the aircraft (DC-8 and P-3B) will be required for each Phase. Principal operational sites are tentatively selected to be Bangor, ME; Wallops Island, VA; Seattle, WA; Rhinelander, WI; Lancaster, CA; and New Orleans, LA. These coastal and continental sites can support large missions and are suitable for INTEX-NA objectives. The experiment will be supported by forecasts from meteorological and chemical models, satellite observations, surface networks, and enhanced O3,-sonde releases. In addition to characterizing Atlantic-outflow and Pacific-inflow, INTEX-NA will characterize air masses transported between the U.S., Canada, and Mexico. INTEX-NA will be the first continental scale inflow, outflow, and transformation experiment to be performed over North America. It will provide the most comprehensive observational data set to date to understand the O3/NOX/HOX/aerosol photochemical system and the carbon cycle. One of the critical needs of the carbon cycle research is to obtain large-scale vertical and horizontal concentration gradients of CO2, throughout the troposphere over continental source/sink regions. INTEX-NA is ideally suited to perform this role. Coastal and continental operational sites will allow us to develop a curtain profile of greenhouse gases (e. g. CO2,) and other key pollutants across North America. Such information is central to our quantitative understanding of chemical budgets on the continental scale. We expect to provide a number of satellite under-flights over land and water to test and validate observations from the appropriate satellite platform (e. g. Aura). We plan to develop strong collaborations with other national and international observational programs. Results from INTEX-NA should directly benefit the development of environmental policy for air quality and climate change.

Singh, Hanwant B.↗