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DOE OSTI2025

Emergence of deep eutectic solvents (DES): chemistry, preparation, properties, and applications in biorefineries and critical materials

The emergence of renewable deep eutectic solvents (DES) as clean and efficient catalysts and solvents has created new opportunities for lignocellulosic biorefineries and critical material sectors, including chemical, energy, pharmaceutical, textile, and hydrometallurgical industries. This review provides an in-depth overview of DES, covering their chemistry, classifications, preparation methods, processing characteristics, and recyclability, while highlighting their unique attributes and industry relevant applications. Emphasis is placed on the integration of DES into advanced biorefinery systems, focusing on their tunable physicochemical and thermodynamic properties for biomass pretreatment and the production of value-added products. The review explores how DES can be tuned for selective dissolution of biomass components and evaluates production and valorization of DES-derived biochemicals, with attention to lignin extraction mechanisms and conversion of biomass into bioproducts and biofuels. Beyond biorefineries, the scope extends to DES applications in electrochemical energy devices, where they serve as electrolytes, synthesis media for electrode materials, and leaching agents in battery recycling. The multifunctional roles of DES in pharmaceutical, hydrometallurgical, and textile sectors are also explored for contributions to sustainable processing. Finally, the review identifies future research directions, outlining benefits, challenges, and knowledge gaps, for continued industrial development.

09 BIOMASS FUELS↗

NASA NTRS2014

Lunar Flashlight: Mapping Lunar Surface Volatiles Using a Cubesat

Water ice and other volatiles may be located in the Moon's polar regions, with sufficient quantities for in situ extraction and utilization by future human and robotic missions. Evidence from orbiting spacecraft and the LCROSS impactor suggests the presence of surface and/or nearsurface volatiles, including water ice. These deposits are of interest to human exploration to understand their potential for use by astronauts. Understanding the composition, quantity, distribution, and form of water/H species and other volatiles associated with lunar cold traps is identified as a NASA Strategic Knowledge Gap (SKG) for Human Exploration. These polar volatile deposits could also reveal important information about the delivery of water to the Earth- Moon system, so are of scientific interest. The scientific exploration of the lunar polar regions was one of the key recommendations of the Planetary Science Decadal Survey. In order to address NASA's SKGs, the Advanced Exploration Systems (AES) program selected three lowcost 6-U CubeSat missions for launch as secondary payloads on the first test flight (EM1) of the Space Launch System (SLS) scheduled for 2017. The Lunar Flashlight mission was selected as one of these missions, specifically to address the SKG associated with lunar volatiles. Development of the Lunar Flashlight CubeSat concept leverages JPL's Interplanetary Nano- Spacecraft Pathfinder In Relevant Environment (INSPIRE) mission, MSFC's intimate knowledge of the Space Launch System and EM-1 mission, small business development of solar sail and electric propulsion hardware, and JPL experience with specialized miniature sensors. The goal of Lunar Flashlight is to determine the presence or absence of exposed water ice and its physical state, and map its concentration at the kilometer scale within the permanently shadowed regions of the lunar south pole. After being ejected in cislunar space by SLS, Lunar Flashlight deploys its solar panels and solar sail and maneuvers into a low-energy transfer to lunar orbit. The solar sail and attitude control system work to bring the satellite into an elliptical polar orbit spiraling down to a perilune of 30-10 km above the south pole for data collection. Lunar Flashlight uses its solar sail to shine reflected sunlight into permanently shadowed regions, measuring surface albedo with a four-filter point spectrometer at 1.1, 1.5 1.9, and 2.0 microns. Water ice will be distinguished from dry regolith from these measurements in two ways: 1) spatial variations in absolute reflectance (water ice is much brighter in the continuum channels), and 2) reflectance ratios between absorption and continuum channels. Derived reflectance and reflectance ratios will be mapped onto the lunar surface in order to distinguish the composition of the PSRs from that of the sunlit terrain. Lunar Flashlight enables a low-cost path to in-situ resource utilization (ISRU) by identifying operationally useful deposits (if there are any), which is a game-changing capability for expanded human exploration.

Cohen, B. A.↗

DOE OSTI2025

Enhancing Interpretability in Generative Modeling: Statistically Disentangled Latent Spaces Guided by Generative Factors in Scientific Datasets

This study addresses the challenge of statistically extracting generative factors from complex, high-dimensional datasets in unsupervised or semi-supervised settings. We investigate encoder-decoder-based generative models for nonlinear dimensionality reduction, focusing on disentangling low-dimensional latent variables corresponding to independent physical factors. Introducing Aux-VAE, a novel architecture within the classical Variational Autoencoder framework, we achieve disentanglement with minimal modifications to the standard VAE loss function by leveraging prior statistical knowledge through auxiliary variables. These variables guide the shaping of the latent space by aligning latent factors with learned auxiliary variables. We validate the efficacy of Aux-VAE through comparative assessments on multiple datasets, including astronomical simulations.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Tricyclononenes and tricyclononadienes as efficient monomers for controlled ROMP: understanding structure–propagation rate relationships and enabling facile post-polymerization modification

Grubbs 3rd-generation (G3) pre-catalyst-initiated ring-opening metathesis polymerization (ROMP) remains an indispensable tool in the polymer chemist's toolbox. Tricyclononenes (TCN) and tricyclononadienes (TCND) represent under-explored classes of monomers for ROMP that have the potential to both advance fundamental knowledge (e.g., structure-polymerization kinetics relationships) and serve as practical tools for the polymer chemist (e.g., post-polymerization functionalization). In this work, a library of TCN and TCND imides, monoesters, and diesters, along with their exo-norbornene counterparts, were synthesized to compare their behaviors in G3-initiated ROMP. Real-time 1 H NMR was used to study their polymerization kinetics; propagation rates ( k p ) were extracted for each monomer. To understand the relationships between monomer structure and ROMP propagation rates, density functional theory methods were used to calculate a variety of electronic and steric parameters for each monomer. While electronic parameters (e.g., HOMO energy levels) correlated positively with the measured k p values, steric parameters generally gave improved correlations, which indicates that monomer size and shape are better predictors for k p than electronic parameters for this data set. Furthermore, the TCND diester—which contains an electron-deficient cyclobutene that is resistant to ROMP—and its polymer p(TCND) are shown to be highly reactive toward DBU-catalyzed conjugate addition reactions with thiols, providing a protecting- and activating-group free strategy for post-polymerization modification.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1989

Parallel implementation and evaluation of motion estimation system algorithms on a distributed memory multiprocessor using knowledge based mappings

Several techniques to perform static and dynamic load balancing techniques for vision systems are presented. These techniques are novel in the sense that they capture the computational requirements of a task by examining the data when it is produced. Furthermore, they can be applied to many vision systems because many algorithms in different systems are either the same, or have similar computational characteristics. These techniques are evaluated by applying them on a parallel implementation of the algorithms in a motion estimation system on a hypercube multiprocessor system. The motion estimation system consists of the following steps: (1) extraction of features; (2) stereo match of images in one time instant; (3) time match of images from different time instants; (4) stereo match to compute final unambiguous points; and (5) computation of motion parameters. It is shown that the performance gains when these data decomposition and load balancing techniques are used are significant and the overhead of using these techniques is minimal.

Choudhary, Alok Nidhi↗

NASA NTRS2002

The Intelligent Data Understanding Element of NASA's Intelligent Systems Program

Within the NASA Intelligent Systems Program, the Intelligent Data Understanding (IDU) element develops techniques for transforming data into scientific understanding. Automating such tools is critical for space science, space-based earth science, and planetary exploration with onboard scientific data analysis. Intelligent data understanding (IDU) is about extracting meaning from large, diverse science and engineering databases, via autonomous techniques that transform very large datasets into understanding. The earth science community in particular needs new tools for analyzing multi-formatted and geographically distributed datasets and for identifying cause-effect relationships in the complex data. Research within the IDU program element seeks to automate data analysis tasks so that humans can focus on creative hypothesis generation and knowledge synthesis. It may also enable NASA space missions in which autonomous agents must generate knowledge and take actions, and missions where limited bandwidth permits transmission of only the most interesting scientific observations, summaries, and conclusions. Twenty-seven research projects are-currently funded.

Coughlan, Joseph C.↗

DOE OSTI2024

Investigating the impacts of used nuclear fuel direct dissolution on the radiolytic longevity of solvent and butyramide extractants

Removing the nitric acid (HNO3) dissolution step in used nuclear fuel (UNF) reprocessing would reduce the volume of radioactive waste streams generated, thereby, improving process efficiency. A promising strategy for this is the direct dissolution of UNF that has been pretreated by voloxidation into an organic solvent composed of specialized extractants and diluent. However, removal of the aqueous HNO3 phase from the envisioned reprocessing system has the potential to drastically change the suite of radiation-induced processes occurring, and thus, alter the longevity of proposed reagents. Furthermore, the impacts of fission product and transuranic metal ion complexation on the aforementioned radiation-induced processes is poorly understood, and yet can cause significant changes in radiolytic longevity. To bridge these knowledge gaps and support the continued development of direct dissolution strategies, we present an investigation into the impacts of direct dissolution conditions on the gamma radiation-induced degradation of N,N-di-(2-ethylhexyl) butyramide (DEHBA) and N,N-di-(2-ethylhexyl)isobutyramide (DEHiBA) ligands—candidate replacements for tributyl phosphate—in pre-equilibrated n-dodecane solvent in the presence and absence of envisioned loading amounts of uranium.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2024

Cosmic Algorithms: Unveiling Mysteries of the Universe with Artificial Intelligence

In the boundless expanse of the cosmos lies a tapestry of mysteries waiting to be unraveled. In this talk, we delve into the realm of "Cosmic Algorithms," where the marriage of cutting-edge artificial intelligence (AI) and astrophysical inquiry paves the way for unprecedented discoveries. One of the foremost challenges we face in contemporary astrophysics is the staggering size and complexity of astronomical datasets. I will discuss how AI provides a transformative solution to these challenges, enabling us to efficiently sift through vast amounts of data to extract meaningful insights. Moreover, I will explore the fascinating realm of gravitationally lensed galaxies and merging galaxies, showcasing how AI algorithms play a pivotal role in identifying, characterizing, and understanding these phenomena. Today we stand at the threshold of unprecedented discovery, inspired by the boundless potential of Cosmic Algorithms to illuminate the darkest corners of space. The remarkable synergy between AI and astrophysics will continue to push the boundaries of human knowledge and open new roads to discovery.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1978

A scene-analysis approach to remote sensing

The author has identified the following significant results. Geometric correspondance between a sensed image and a symbolic map is established in an initial stage of processing by adjusting parameters of a sensed model so that the image features predicted from the map optimally match corresponding features extracted from the sensed image. Information in the map is then used to constrain where to look in an image, what to look for, and how to interpret what is seen. For simple monitoring tasks involving multispectral classification, these constraints significantly reduce computation, simplify interpretation, and improve the utility of the resulting information. Previously intractable tasks requiring spatial and textural analysis may become straightforward in the context established by the map knowledge. The use of map-guided image analysis in monitoring the volume of water in a reservoir, the number of boxcars in a railyard, and the number of ships in a harbor is demonstrated.

Tenenbaum, J. M.↗

NASA NTRS1986

Lunar materials and processes

The paper surveys current information, describes some important unknowns about lunar materials, and discusses ways to gain more scientific and engineering knowledge concerning the industrial processes that could be used on the moon for the production of products useful in future enterprises in space. Lunar rocks and soils are rich in oxygen, but it is mostly chemically bound in silicates, so that chemical or thermal energy must be supplied to recover it. Iron and titanium are abundant and, in some of their known forms, readily recoverable; aluminum is plentiful but harder to extract. Methods for recovering lunar oxygen and metals fall into three classes: chemical, electrolytic, and dissociative, broadly characterized by their respective process temperatures. Examples of these methods are briefly discussed.

Burke, J. D.↗

NASA NTRS1998

Exploration of the Moon with Remote Sensing, Ground-Penetrating Radar, and the Regolith-Evolved Gas Analyzer (REGA)

There are two important reasons to explore the Moon. First, we would like to know more about the Moon itself: its history, its geology, its chemistry, and its diversity. Second, we would like to apply this knowledge to a useful purpose. namely finding and using lunar resources. As a result of the recent Clementine and Lunar Prospector missions, we now have global data on the regional surface mineralogy of the Moon, and we have good reason to believe that water exists in the lunar polar regions. However, there is still very little information about the subsurface. If we wish to go to the lunar polar regions to extract water, or if we wish to go anywhere else on the Moon and extract (or learn) anything at all, we need information in three dimensions an understanding of what lies below the surface, both shallow and deep. The terrestrial mining industry provides an example of the logical steps that lead to an understanding of where resources are located and their economic significance. Surface maps are examined to determine likely locations for detailed study. Geochemical soil sample surveys, using broad or narrow grid patterns, are then used to gather additional data. Next, a detailed surface map is developed for a selected area, along with an interpretation of the subsurface structure that would give rise to the observed features. After that, further sampling and geophysical exploration are used to validate and refine the original interpretation, as well as to make further exploration/ mining decisions. Integrating remotely sensed, geophysical, and sample datasets gives the maximum likelihood of a correct interpretation of the subsurface geology and surface morphology. Apollo-era geophysical and automated sampling experiments sought to look beyond the upper few microns of the lunar surface. These experiments, including ground-penetrating radar and spectrometry, proved the usefulness of these methods for determining the best sites for lunar bases and lunar mining operations.

Cooper, B. L.↗

DOE OSTI2026

Influence of Disorder on the Electronic Properties and Magnetotransport of Ti 3 C 2 T x Single-Flake Devices

The exploration of MXenes for electronic applications is a rapidly growing field in materials science. However, most research has focused on MXene films, with only a limited number of studies addressing the characterization of single-flake devices. In this work, we investigate the electronic and magnetotransport properties of Ti 3 C 2 T x single-flake devices, exploring the influence of structural defectivity on their transport mechanisms. We show that negative magnetoresistance present at low temperatures in single flake samples arises from weak localization, which we analyze to extract the phase coherence length of single-layer and multi-layer flakes. The study of magnetoresistance for this metallic MXene shows that the material exhibits quantum transport phenomena when intrinsic electronic behavior dominates. Moreover, by increasing the defect density via thermal annealing in ultrahigh vacuum, we uncover and characterize the metal-to-disordered metal transition in Ti 3 C 2 T x , shedding light on new properties and enriching fundamental knowledge about MXenes.

MXenes↗

NASA NTRS2000

Development of Metal Casting Molds By Sol-Gel Technology Using Planetary Resources

Metals extracted from planetary soils will eventually need to be casted and shaped in-situ to produce useful products. In response to this challenge, we propose to develop and demonstrate the manufacturing of a specific product using Lunar and Martian soil simulants, i.e. a mold for the casting of metal and alloy parts, which will be an indispensable tool for the survival of outposts on the Moon and Mars. Drawing from our combined knowledge of sol-gel and metal casting technologies, we set out to demonstrate the extraordinary potential of mesoporous materials such as aerogels to serve as efficient casting molds as well as fulfilling numerous other needs of an autonomous planetary outpost.

Sibille, L.↗

NASA NTRS1992

Stereoselectivity in Polyphenol Biosynthesis

Stereoselectivity plays an important role in the late stages of phenyl-propanoid metabolism, affording lignins, lignans, and neolignans. Stereoselectivity is manifested during monolignol (glucoside) synthesis, e.g., where the geometry (E or Z) of the pendant double bond affects the specificity of UDPG:coniferyl alcohol glucosyltransferases in different species. Such findings are viewed to have important ramifications in monolignol transport and storage processes, with roles for both E- and Z-monolignols and their glucosides in lignin/lignan biosynthesis being envisaged. Stereoselectivity is also of great importance in enantiose-lective enzymatic processes affording optically active lignans. Thus, cell-free extracts from Forsythia species were demonstrated to synthesize the enantiomerically pure lignans, (-)-secoisolariciresinol, and (-)-pinoresinol, when NAD(P)H, H2O2 and E-coniferyl alcohol were added. Progress toward elucidating the enzymatic steps involved in such highly stereoselective processes is discussed. Also described are preliminary studies aimed at developing methodologies to determine the subcellular location of late-stage phenylpropanoid metabolites (e.g., coniferyl alcohol) and key enzymes thereof, in intact tissue or cells. This knowledge is essential if questions regarding lignin and lignan tissue specificity and regulation of these processes are to be deciphered.

Lewis, Norman G.↗

NASA NTRS1994

Automated Scalability Analysis Tools for Message Passing Parallel Programs

In order to develop scalable parallel applications, a number of programming decisions have to be made during the development of the program. Performance tools that help in making these decisions are few, if existent. Traditionally, performance tools have focused on exposing performance bottlenecks of small-scale executions of the program. However, it is common knowledge that programs that perform exceptionally well on small processor configurations, more often than not, perform poorly when executed on larger processor configurations. Hence, new tools that predict the execution characteristics of scaled-up programs are an essential part of an application developers toolkit. In this paper we discuss important issues that need to be considered in order to build useful scalability analysis tools for parallel programs. We introduce a simple tool that automatically extracts scalability characteristics of a class of deterministic parallel programs. We show with the help of a number of results on the Intel iPSC/860, that predictions are within reasonable bounds.

Sarukkai, Sekhar R.↗

NASA NTRS1993

Certain and possible rules for decision making using rough set theory extended to fuzzy sets

Uncertainty may be caused by the ambiguity in the terms used to describe a specific situation. It may also be caused by skepticism of rules used to describe a course of action or by missing and/or erroneous data. To deal with uncertainty, techniques other than classical logic need to be developed. Although, statistics may be the best tool available for handling likelihood, it is not always adequate for dealing with knowledge acquisition under uncertainty. Inadequacies caused by estimating probabilities in statistical processes can be alleviated through use of the Dempster-Shafer theory of evidence. Fuzzy set theory is another tool used to deal with uncertainty where ambiguous terms are present. Other methods include rough sets, the theory of endorsements and nonmonotonic logic. J. Grzymala-Busse has defined the concept of lower and upper approximation of a (crisp) set and has used that concept to extract rules from a set of examples. We will define the fuzzy analogs of lower and upper approximations and use these to obtain certain and possible rules from a set of examples where the data is fuzzy. Central to these concepts will be the idea of the degree to which a fuzzy set A is contained in another fuzzy set B, and the degree of intersection of a set A with set B. These concepts will also give meaning to the statement; A implies B. The two meanings will be: (1) if x is certainly in A then it is certainly in B, and (2) if x is possibly in A then it is possibly in B. Next, classification will be looked at and it will be shown that if a classification will be looked at and it will be shown that if a classification is well externally definable then it is well internally definable, and if it is poorly externally definable then it is poorly internally definable, thus generalizing a result of Grzymala-Busse. Finally, some ideas of how to define consensus and group options to form clusters of rules will be given.

Dekorvin, Andre↗

DOE OSTI2025

End-to-End Automated Segmentation Framework for Four-Dimensional Scanning Transmission Electron Microscopy Data

Four-dimensional scanning transmission electron microscopy (4D-STEM) is powerful for rapidly characterizing arrays of nanoparticles produced via high-throughput synthesis. However, such 4D-STEM datasets typically contain thousands of nanoparticles, each characterized by thousands of diffraction patterns spatially distributed across the nanoparticle, necessitating efficient and comprehensive analysis. We propose an end-to-end segmentation framework to automatically segment each nanoparticle into regions with distinct composition/orientation of crystal grains, using only the 4D-STEM data. Bragg disk information is extracted in a physics-informed manner from the diffraction patterns at each spatial location and combined with the real space coordinates to form feature vectors. These feature vectors are then used as inputs to a Gaussian mixture model (GMM) to segment the nanoparticle into distinct regions. We also develop two visualization tools based on the GMM outputs to infer the interface transition and the degree of superposition. Our framework comprehensively integrates machine learning tools and physics knowledge, and provides a basis for substantially compressing enormous 4D-STEM datasets, e.g., by replacing the full 4D-STEM dataset for each nanoparticle with only a single set of Bragg disk features for each distinct crystal grain identified in the nanoparticle. In this article, we demonstrate the power of our framework by presenting results for real, complex datasets.

47 OTHER INSTRUMENTATION↗

NASA NTRS2010

The Role of the Exploration Science Officer in Lunar Surface Operations

A review has been performed of exploration science and payload operations during the Apollo and Space Shuttle programs to extract information of potential usefulness to the Constellation program. That work has resulted in creation of the concept for a unique type of flight controller: the exploration science officer. The controller s primary responsibility is to integrate the tasks and goals of the spacecraft flight control team and the science team in order to maximize science return while maximizing crew safety. Far from being just a mouthpiece for either team, this individual must be fluent in the knowledge and language of two communities: spacecraft operations and planetary science. Responsibilities begin during the requirements phase of vehicle and lunar surface systems development and continue through development, training, planning, mission execution, and post-flight mission phases.

John H Osborn↗