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At least 1,117 records · Page 62

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DOE OSTI2026

Carbon source–driven metabolic and regulatory remodeling defines phenomic states in Lipomyces starkeyi

Lipomyces is a genus of oleaginous yeasts with potential for contributing to reliable biomanufacturing supply chains. However, progress in advanced strain designs and engineering efforts are still constrained by a lack of understanding of the underlying molecular drivers of Lipomyces phenotypes. To address this gap, we collected a suite of multi-omic data to dissect how carbon source availability reshapes the metabolic network, lipid allocation, and regulatory architecture of Lipomyces starkeyi. We observed that glucose promotes biosynthetic and proliferative processes supported by abundant energy and carbon intermediates, xylose enhances redox-balancing mechanisms centered on the pentose phosphate pathway, and glycerol activates respiratory metabolism, ß-oxidation, and the glyoxylate cycle. Lipid species distributions remained consistent in both nitrogen replete and depleted conditions across the carbon sources, indicating robust production mechanisms. Regulatory protein identification and network analysis revealed glycerol-driven respiratory growth favors regulatory programs integrating stress tolerance, redox balance, and lipid-associated metabolism, whereas xylose growth activates compensatory transcriptional responses aimed at maintaining mitochondrial function. Nitrogen limitation modulates the strength of these responses but does not fundamentally alter their direction, reinforcing carbon source as the dominant driver of regulatory architecture. Taken together, this data enhances the understanding of Lipomyces molecular rearrangements and provides a foundation for further development of predictive phenotypic tools in this genus.

Biotechnology↗

DOE OSTI2020

Strapped calix[4]pyrroles: from syntheses to applications

Supramolecular chemistry is a central topic in modern chemistry. It touches on many traditional disciplines, such as organic chemistry, inorganic chemistry, physical chemistry, materials chemistry, environmental chemistry, and biological chemistry. Supramolecular hosts, inter alia macrocyclic hosts, play critical roles in supramolecular chemistry. Calix[4]pyrroles, non-aromatic tetrapyrrolic macrocycles defined by sp 3 hybridized meso bridges, have proved to be versatile receptors for neutral species, anions, and cations, as well as ion pairs. Compared to the parent system, octamethylcalix[4]pyrrole and its derivatives bearing simple appended functionalities, strapped calix[4]pyrroles typically display enhanced binding affinities and selectivities. In this review, we summarize advances in the design and synthesis of strapped calix[4]pyrroles, as well as their broad utility in molecular recognition, supramolecular extraction, separation technology, ion transport, and as agents capable of inhibiting cancer cell proliferation. Future challenges within this sub-field are also discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Enhanced electro-osmosis in propylene carbonate salt solutions

Properties of solid–liquid interfaces and surface charge characteristics mediate ionic and molecular transport through porous systems, affecting many processes such as separations. Herein, we report experiments designed to probe the electrochemical properties of solid–liquid interfaces using a model system of a single polyethylene terephthalate (PET) pore in contact with aqueous and propylene carbonate solutions of LiClO 4 . First, the existence and polarity of surface charges were inferred from current–voltage curves recorded when a pore was placed in contact with a LiClO4 concentration gradient. Second, the electro-osmotic transport of uncharged polystyrene particles through the PET pore provided information on the polarity and the magnitude of the pore walls’ zeta potential. Our experiments show that the PET pores become effectively positively charged when in contact with LiClO 4 solutions in propylene carbonate, even though in aqueous LiClO 4 , the same pores are negatively charged. Additionally, the electro-osmotic velocity of the particles revealed a significantly higher magnitude of the positive zeta potential of the pores in propylene carbonate compared to the magnitude of the negative zeta potential in water. The presented methods of probing the properties of solid–liquid interfaces are expected to be applicable to a wide variety of solid and liquid systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Photovoltaic effect on silicon–alumina–ferromagnet tunnel junction providing insights about spin-dependent molecular spintronics solar cells

The study focuses on the observation of the photovoltaic (PV) effect on Si/AlOx/FM semiconductor–insulator–ferromagnetic metal (SIFM) structure. Utilization of ~10 nm NiFe film as the top ferromagnet (FM) layer was permeable for sufficient light radiation necessary for reaching the silicon substrate for the generation of electron–hole pairs upon photoexcitation. The effect of light intensity and magnetic field was studied on the SIFM’s PV response. We also investigated the role of silicon doping and the AlOx tunnel barrier between Si and FM in exploring suitable band bending necessary for separating the electron–hole pairs. Increasing the dopant density in Si and a damaged AlOx tunnel barrier quenched the PV effect. Ferromagnet/Insulator/Ferromagnet (FMIFM) was also studied to gain deeper mechanistic insights into the spin-dependent photovoltaic effect observed on FM/AlOx/FM tunnel junction-based molecular spintronics devices. Bridging of magnetic molecules between the Si and FM electrodes of SIFM increased the overall device current by establishing additional parallel conduction channels along with the AlOx tunnel barrier. However, SIFM with molecular conduction channels did not produce a PV effect. This study reported the PV effect on well-designed SIFM and opened possibilities for exploring new systems. More importantly, this paper provided insights into the role of molecule-induced exchange coupling in transforming an ordinary, cheap, and widely available ferromagnet into a semiconductor-like material capable of showing PV.

14 SOLAR ENERGY↗

DOE OSTI2020

TDP-43 α-helical structure tunes liquid–liquid phase separation and function

Liquid–liquid phase separation (LLPS) is involved in the formation of membraneless organelles (MLOs) associated with RNA processing. The RNA-binding protein TDP-43 is present in several MLOs, undergoes LLPS, and has been linked to the pathogenesis of amyotrophic lateral sclerosis (ALS). While some ALS-associated mutations in TDP-43 disrupt self-interaction and function, here we show that designed single mutations can enhance TDP-43 assembly and function via modulating helical structure. Using molecular simulation and NMR spectroscopy, we observe large structural changes upon dimerization of TDP-43. Two conserved glycine residues (G335 and G338) are potent inhibitors of helical extension and helix–helix interaction, which are removed in part by variants at these positions, including the ALS-associated G335D. Substitution to helix-enhancing alanine at either of these positions dramatically enhances phase separation in vitro and decreases fluidity of phase-separated TDP-43 reporter compartments in cells. Furthermore, G335A increases TDP-43 splicing function in a minigene assay. Therefore, the TDP-43 helical region serves as a short but uniquely tunable module where application of biophysical principles can precisely control assembly and function in cellular and synthetic biology applications of LLPS.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2020

Optically addressable molecular spins for quantum information processing

Spin-bearing molecules are promising building blocks for quantum technologies as they can be chemically tuned, assembled into scalable arrays, and readily incorporated into diverse device architectures. In molecular systems, optically addressing ground-state spins would enable a wide range of applications in quantum information science, as has been demonstrated for solid-state defects. However, this important functionality has remained elusive for molecules. Here, we demonstrate such optical addressability in a series of synthesized organometallic, chromium(IV) molecules. These compounds display a ground-state spin that can be initialized and read out using light and coherently manipulated with microwaves. In addition, through atomistic modification of the molecular structure, we vary the spin and optical properties of these compounds, indicating promise for designer quantum systems synthesized from the bottom-up.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2022

A new shallow-water mud crab of the genus Hexapanopeus Rathbun, 1898 from Belize (Crustacea: Decapoda: Panopeidae)

A new species of panopeid crab from shallow coastal waters of Belize is formally described and named based upon comparative study of three small specimens obtained in the course of a regional biodiversity survey of decapod crustaceans. The herein designated holotype of Hexapanopeus klausruetzleri n. sp. is a specimen previously included in a comparative molecular phylogenetic analysis that showed it to be closely related to, but genetically distinct from, the western Atlantic species Hexapanopeus angustifrons (Benedict & Rathbun, 1891). Hexapanopeus klausruetzleri n. sp. differs from this widely reported warm-temperate species in both its smoother carapace and pereopod surfaces and its generally more lobiform anterolateral teeth. The unique male first gonopod of the new species also strongly supports its morphological separation from all known congeners and other superficially similar western Atlantic panopeids with which it might be confused. To date, mature females have not been found, and the limited available collections are restricted to the vicinity of Carrie Bow Cay and nearby waters. Fourteen additional species of small panopeid and pseudorhombilid crabs, similar to Hexapanopeus klausruetzleri n. sp. in size and general habitus, were taken in the course of our studies in Belize. Most have not been previously reported from these waters, and several warrant further study to confirm their identifications.

Zoology↗

NASA NTRS1983

Mass analysis of neutral particles and ions released during electrical breakdowns on spacecraft surfaces

A specialized spectrometer was designed and developed to measure the mass and velocity distributions of neutral particles (molecules and molecular clusters) released from metal-backed Teflon and Kapton films. Promising results were obtained with an insulation breakdown initiation system based on a moveable contact touching the insulated surfaces. A variable energy, high voltage pulse is applied to the contact. The resulting surface damage sites can be made similar in size and shape to those produced by a high voltage electron beam system operating at similar discharge energies. The point discharge apparatus was used for final development of several high speed recording systems and for measurements of the composition of the materials given off by the discharge. Results with this apparatus show evolution of large amounts of fluorocarbon fragments from discharge through Teflon FEP, while discharges through Kapton produce mainly very light hydrocarbon fragments at masses below about 80 a.m.u.

Kendall, B. R. F.↗

NASA NTRSDate not supplied

Effect of Vacuum on Force Response of an Ultrasonic Penetrator

Introduction: The Apollo astronauts encountered higher than expected resistances when interacting with the lunar soil via the Apollo Lunar Surface Drill (ALSD) and the trenching tool. Reducing the force required to move tools or other mechanical components through regolith will impact many steps of the resource extraction process. Force reduction has been achieved in soil materials by imparting vibration to tooling interfaces such as a vibratory farming cultivator, a percussive scoop, and ultrasonically resonant penetrators. Vibration-assisted tools in granular media reduce interaction forces by fluidizing a volume around the tool, allowing the tool to progress through a dynamic (fluid) medium instead of a static (solid) medium. This work seeks to quantify ultrasonic vibration’s effect on the force response of a penetrator in lunar soil simulant in vacuum sufficient to be within the molecular flow regime of any disturbed gases. Methods: A custom vacuum chamber setup, CUBEvac, was designed and built to facilitate penetration testing in a high vacuum environment, for comparison to penetration behavior in ambient terrestrial environment. A two-stage pumping system (Agilent Triscroll 600 roughing pump, Agilent VHS-6 oil diffusion pump) reached chamber pressures of about 5x10-6 Torr with regolith simulant in place. Figure 1 is a schematic of the heart of the assembly (note the penetration drive mechanisms above the chamber feedthrough and the regolith simulant sample in the bottom are not shown). The penetration actuation stack was comprised of a stepper motor driving a lead screw to move the ultra-sonic probe vertically inside the chamber. Motion was coordinated with an Arduino Uno. GRC-3 lunar simulant was used for this set of experiments. Samples were prepared in a four-liter stain-less steel, cylindrical pot with an internal diameter of approximately 15.56 cm (6.125 in) and a depth of 19.37 cm (7 5/8 in) for testing. The soil was baked out prior to compaction preparation as a measure to reduce soil moisture which interfered with pump down capacity. The soil was not baked again if it was removed from the vacuum chamber, prepped, and immediately returned to the vacuum chamber for pump down. The soil was compacted using a 60 Hz vibration table with a surcharge of 34 kg place on top of the soil in the container. Prepared soil samples weighed approximately 6.5 kg (bulk density 1.895-1.934 g/cm3). Two probe end effectors were tested: A cone penetrometer (static only) with a nominal diameter of 12.7 mm (0.5 in) and a nominal height of 28.6 mm (1.125 in); and a vibrating cylindrical probe measuring 12.7 mm in diameter and 50.8 mm in effective length from the tip (Figure 2). The cylindrical probe vibrated resonantly at 20 kHz with an amplitude 23 μm. The cone penetration tests were conducted to assess potential soil behavior differences in vacuum. The cylinder probe tests were conducted as the primary subject of this investigation to assess force response in vacuum. For each test, a regolith simulant sample was load-ed and compacted in the chamber, which was then evacuated for roughly 18 hours to reach the lowest possible pressure (approximately 5x10-6 Torr for most tests). The probe was then moved to about 10 mm above the soil surface before being pushed to a depth of 50 mm for the cylinder probe tests and to a depth of 100 mm for the cone penetrometer tests, both at a speed of 2 mm/s. The simulant samples were prepared the same for all tests. Ideally, they would respond consistently to probe penetration under ambient and vacuum conditions. This was evaluated by measuring the resistance of representative prepared simulant beds with a standard cone penetrometer in both environments. Results and Discussion: The resistance of the simulant samples in the vacuum tests was consistently lower than in the ambient tests as determined by the cone penetration tests. Thus, the ambient and vacuum results cannot be compared directly; work is underway to de-confound and better correlate the data. Still, figures 3-6 show that probe penetration forces are lower overall in the vacuum environment. In both environments, resonant vibration of the probe provides two useful effects: It reduces the probe penetration force and smooths the force-depth curve, significantly reducing local maxima. These effects have implications for various potential applications, such as astronaut hand-tools, where benefits (reducing astronaut effort) outweigh the cost of the additional energy re-quired to generate vibration. These results demonstrate that resonantly vibrating tools can meaningfully reduce the penetration force required for excavation, probing, and drilling tools in simulated lunar regolith deposits under vacuum levels approaching those that will be experience on the Moon’s surface. Lunar-gravity, ambient environment tests are scheduled soon. The effects of realistic temperatures and temperature gradients and deeper vacuum remain to be tested.

E Rezich↗

NASA NTRS1995

Design and development of an all-solid-state laser unit for microgravity combustion applications

The laser-induced fluorescence (LIF) technique is a sensitive and noninvasive method for imaging of flames and for monitoring of temperature and the presence of transient molecular species in flames. Our research effort has two major objectives: (1) to use LIF to study the fundamentals of microgravity combustion via spectroscopic characterization of free radicals, and (2) to design and develop an all-solid-state portable laser unit for combustion studies in a microgravity environment. Well-characterized free radicals, namely hydroxyl (OH) and methoxy (CH3O), have analytically convenient bands that can be laser-excited in the 280-298 nm spectral region with the newly discovered solid-state tunable laser, which is based on the LiCaAIF6:Ce3+(LiCAF:Ce) single crystal pumped by the quadrupled (266 nm) output of a Q-switched YAG:Nd laser. The 266 nm YAG radiation (of about 10 mJ pulse energy) was split into two beams of about equal intensity, one used for photolysis of the free radical precursor and the other used for pumping the laser crystal. Tunability of the LiCAF:Ce laser was provided by a step-motor-driven Littrow-mounted diffraction grating. Laser excitation spectra of the CH3O radical was recorded in the 291.5-296.5 nm region with 0.15 cm(exp -1) resolution. Laboratory experiments have thus successfully shown that the idea of using the LiCAF:Ce laser as a dual-purpose photolysis and excitation source can pay rich dividends and that such a laser can be the center piece of an all-solid-state portable device that can be used for routine analytical investigations of microgravity combustion phenomena.

Kamal, Mohammed M.↗

DOE OSTI2022

Controlled Formation of Conduction Channels in Memristive Devices Observed by X–ray Multimodal Imaging

Neuromorphic computing provides a means for achieving faster and more energy efficient computations than conventional digital computers for artificial intelligence (AI). However, its current accuracy is generally less than the dominant software-based AI. The key to improving accuracy is to reduce the intrinsic randomness of memristive devices, emulating synapses in the brain for neuromorphic computing. Here using a planar device as a model system, the controlled formation of conduction channels is achieved with high oxygen vacancy concentrations through the design of sharp protrusions in the electrode gap, as observed by X-ray multimodal imaging of both oxygen stoichiometry and crystallinity. Classical molecular dynamics simulations confirm that the controlled formation of conduction channels arises from confinement of the electric field, yielding a reproducible spatial distribution of oxygen vacancies across switching cycles. Furthermore, this work demonstrates an effective route to control the otherwise random electroforming process by electrode design, facilitating the development of more accurate memristive devices for neuromorphic computing.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Ensembles of Metastable States Govern Heterogeneous Catalysis on Dynamic Interfaces

Heterogeneous catalysis is at the heart of chemical industry. Being able to tune and design efficient catalysts for processes of interest is of an utmost importance, and for this, the molecular-level understanding of heterogeneous catalysts is the first step, and indeed a prime focus of the modern catalysis research. For a long time, a single most thermodynamically stable structure of the catalytic interface attained in reaction conditions had been envisioned as the reactive phase. However, some catalytic interfaces continue to undergo structural dynamics in the steady state, triggered by high temperatures, pressures, and binding and changing reagents. Among particularly dynamic interfaces are such widely-used catalysts as crystalline and amorphous surfaced supporting (sub-)nano metallic clusters. Recently, it became clear that this dynamic fluxionality causes the supported clusters to populate many distinct structural and stoichiometric states in catalytic conditions. Hence, the catalytic interface should be viewed as an evolving statistical ensemble of many (not one) structures. As such, every member in the ensemble contributes to the properties of the catalyst differently, and in proportion to its probability to be populated. This new notion flips the established paradigm and calls for new theory, modeling approaches, operando measurements, and updated design strategies. The statistical ensemble nature of surface-supported sub-nano cluster catalysts can be exemplified by oxide-supported and adsorbate-covered Pt, Pd, Cu, CuPd clusters, catalytic toward oxidative and non-oxidative dehydrogenation. They have access to a variety of 3D and quasi-2D shapes. The compositions of their thermal ensembles are dependent on the cluster size, leading to size-specific catalytic activities and the famous “every atom counts” phenomenon. The support and adsorbates affect catalyst structures, and state of the reacting species causes the ensemble to change in every reaction intermediate. The most stable member of the ensemble dominates the thermodynamic properties of the corresponding intermediate, whereas the kinetics can be determined by more active but less populated metastable catalyst states, and that suggests that many earlier studies might have overlooked the actual active sites. Both effects depend on the relative time-scales of catalyst restructuring and reaction dynamics. The catalyst may routinely operate off-equilibrium. Ensemble phenomena lead to surprising exceptions from established rules of catalysis, such as scaling relations, and Arrhenius behavior. Catalyst deactivation is also an ensemble property, and its extent of mitigation can be predicted through the new paradigm. These findings were enabled by advances in theory, such as global optimization and subsequent utilization of multiple local minima, and pathways sampling, as well as operando catalyst characterization. The fact that the per-site and per-species resolution is needed for the description and predicting of catalyst properties gives theory the central role in catalysis research, as most experiments provide ensemble-average information and cannot detect the crucial minority species that may be responsible for the catalytic activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Molecular insights into the structure-property relationships of 3D printed polyamide reverse-osmosis membrane for desalination

3D-printing is an emerging method for manufacturing polyamide (PA) reserve osmosis (RO) membranes for water treatment and desalination, which can precisely control membrane structural properties, such as thickness, roughness, and resolution. However, the synthesis-structure (i.e., degree of cross-linking (DC), m-phenylenediamine/trimesoyl chloride (MPD/TMC) ratio, and membrane thickness) to property (permeability and water-salt selectivity) relationships for these membranes has not been well understood. At the same time, a microscopic understanding of the physical mechanism of water and salt transport is needed to guide the design of high-performance 3D-printed membranes and improve the printing efficiency. Furthermore, the atomic-scale transport features and energetics of water and salt ions are studied at high pressure for the 3D-printed PA RO membranes with the different DCs and MPD/TMC ratios through non-equilibrium molecular dynamics (NEMD) simulations. Factoring in membrane structure properties, rejection ratio of salt ions and pressure-dependent water flux, 3D-printed PA membranes having an MPD/TMC ratio of 3.0:2.0 and a DC between 80%~90% attains ideal performance: high water flux, high rejection of salt ions, and excellent structural integrity. Mechanistically, water permeability for highly cross-linked PA RO membranes depends on the temporary on-and-off channels that allow water molecules to jump from one cavity to another at high pressure. In addition, higher pressures cause rapid compaction of PA membranes’ free volume and membrane thickness. Membrane failure at high pressure is determined by the DC and MPD/TMC ratios-dependent compressive yield strength. In short, these findings provide physical insights for optimizing existing PA membranes and designing next-generation desalination membranes at the molecular level.

3D-printed PA RO membrane↗

DOE OSTI2023

Design of high polarization low switching barrier hybrid improper ferroelectric perovskite oxide superlattices

Hybrid improper ferroelectricity is a useful tool to design ABO 3 /A'BO 3 polar superlattices from non polar building blocks. In this study, we have designed high polarization-low switching barrier hybrid improper ferroelectric superlattices with efficient polarization, and polarization-magnetization switching properties above room temperature, using density functional theory and ab initio molecular dynamics simulations. Superlattices with a chemical formula of (AAlO 3 ) m /(A'AlO 3 ) n , where m/n = 1/1, 1/3, 3/1, 1/5 and 5/1, A, A' = Lanthanide and Y cations are considered to outline the design principles behind polarization switching and (LaFeO 3 ) 3 /(CeFeO 3 ) 1 is investigated for polarization-magnetization switching. We find that the unconventional switching paths via out-of-phase rotation Q R- (a 0 a 0 c - ) and tilt precession QTP always yield lower switching barrier compared to those via in-phase rotation Q R+ (a 0 a 0 c + ) and tilt QT (a - a - c 0 ) of BO 6 octahedra. Results from ab initio molecular dynamics simulations estimate the temperature at which the lowest energy barrier can be overcome. Furthermore, it is possible to tune the polarization switching barrier by tuning the tolerance factor, A,A' cation radius mismatch and super lattice periodicity. For switching via Q R- , the switching barrier varies exponentially with rotation angle, indicating how high switching barrier is expected for systems, away from cubic symmetry. We provide a recipe to overcome such a bottleneck by tuning superlattice periodicity. Finally, we have proposed the multiferroic device application concept through a proposed polarization-temperature hysteresis loop and magnetization switching.

36 MATERIALS SCIENCE↗

DOE OSTI2025

One-dimensional heterocyclic carbene–Au metal–organic frameworks bridging ultra-high vacuum models and scalable liquid-phase growth

The controlled design of molecule–metal interfaces is central to the development of functional nanomaterials for catalysis, sensing, and molecular electronics. Here we show that the adsorption of a Janus-type diimidazolium precursor on gold yields one-dimensional (1D) N-heterocyclic carbene (NHC)–Au–NHC metal organic frameworks (MOFs) featuring positively charged gold nodes. Using synchrotron X-ray photoemission spectroscopy (XPS), near edge X-ray adsorption fine structure (NEXAFS) spectroscopy and scanning tunnelling microscopy (STM), we demonstrate that thermal activation promotes counterion removal and drives the formation of extended 1D arrays, characterized by ∼1.0 nm Au–Au spacing and adatom densities up to 0.6 atom nm −2 (∼4% of surface atoms). Importantly, we translate this ultra-high vacuum (UHV) benchmark into a scalable solution-phase protocol in ethanol, enabling 1D-MOF growth under mild, base-free, open-air conditions. The resulting films retain structural and electronic signatures of UHV-grown systems, bridging model studies and practical synthesis. This approach establishes NHC–metal frameworks as accessible, tunable platforms for catalysis and materials design.

Gold adatoms↗

DOE OSTI2023

Molecular dynamics study on the interfacial properties of mixtures of monomers of polyvinylpyrrolidone (PVP)-based battery binders on graphene and graphite surfaces

This study investigates the behavior of two different mixtures of monomers of polyvinylpyrrolidone (PVP)-based battery binders, polyvinylpyrrolidone:polyvinylidene difluoride (PVP:PVDF) and polyvinylpyrrolidone:polyacrylic acid (PVP:PAA), at graphene and graphite interfaces using classical molecular dynamics simulations. The aim is to identify the best performing monomer binder blend and carbon-based material for the design of battery-optimized energy devices. The PVP:PAA monomer binder blend and graphite are found to have the best interaction energies, densification upon adsorption, and more ordered structure. The adsorption of both monomer binder blends is strongly guided by the higher affinity of PVP and PAA monomeric molecules for the surfaces compared to PVDF. The structure of adsorbed layers of PVP:PVDF monomer binder blend on graphene and graphite develops more quickly than PVP:PAA, indicating faster kinetics. This study complements a previous density functional theory study recently reported by our group and contributes to a better understanding of the nanoscopic features of relevant interfacial regions involving mixtures of monomers of PVP-based battery binders and different carbon-based materials. In conclusion, the effect of a blend of commonly used monomer binders on carbon-based materials is essential for obtaining tightly bound anode and cathode active materials in lithium-ion batteries, which is crucial for designing battery-optimized energy devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Machine learning-accelerated path integral molecular dynamics simulations of reactive organic electrolytes

Hydrogen bonded electrolytes that exhibit accelerated proton transport via sequential reactive hops have drawn interest for their promise in clean energy applications. Molecular dynamics simulations of these electrolytes offer the opportunity to uncover microscopic mechanistic details that could be used to design and tune the properties of candidate electrolyte technologies. However, accurately modeling the proton transfer reactions and transport properties that give rise to high charge conductivites in these electrolytes proves computationally challenging because of the need to perform lengthy condensed phase simulations, treating both the electronic and nuclear degrees of freedom quantum mechanically. In this paper, we demonstrate that such a modeling task can be efficiently achieved with the use of density functional theory (DFT)-trained machine learning potentials (MLP) to accelerate path integral molecular dynamics (PIMD) simulations. We highlight the practical utility of this approach by using it to benchmark how closely PIMD simulations employing different DFT exchange–correlation functionals reproduce the composition-dependent densities, diffusion coefficients, and electrical conductivities of mixtures consisting of imidazole and levulinic acid. Even with the speedup afforded by our MLPs, PIMD simulations remain quite expensive. Furthermore, in order to render PIMD more computationally tractable, we introduce and benchmark the accuracy of a ring polymer contraction approach that leverages a computationally efficient short-range MLP to accelerate our PIMD simulations by an additional factor of four.

Chemical bonding↗

NASA NTRS2020

Ultra-Compact Imaging Spectrometer Moon (UCIS-Moon) For Lunar Surface Missions: Optical, Optomechanical, and Thermal Design

The Ultra-Compact Imaging Spectrometer Moon (UCIS-Moon) instrument is an imaging spectrometer designed for integration with a lander or rover for lunar surface science missions. Operating over a 600-3600 nm spectral range with 10 nm sampling and 1.15 mrad IFOV, UCIS-Moon is capable of detecting spectral absorptions from common lunar minerals, OH species, molecular H2O, water ice, organics, and placing mineral identifications within an established geologic context at the cm to m scale. We present an instrument design capable of surviving the harsh lunar environment in the daytime with temperatures as high as 370 K, while providing high-quality spectral data.

Mouroulis, Pantazis↗