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DOE OSTI2026

Cost-effective valorization of 2,3-butanediol to high-value chemicals and jet fuel

Here, this work outlines an optimized process for converting 2,3-butanediol (BDO) into sustainable aviation fuel (SAF) and C4 chemicals. BDO is reactively separated from fermentation broth by forming dioxolanes, which are converted to isobutyraldehyde, methyl ethyl ketone (MEK), and 1,3-butadiene. These intermediates are reduced and dehydrated over Cu/ZSM-5 to form alkenes, which can be oligomerized and hydrotreated to jet-range alkanes. Previous BDO-dioxolane-alkene processes are limited by the requirement for a continuous aldehyde source for dioxolane formation. Brønsted acidic zeolites catalyze dioxolane deacetalization to form isobutyraldehyde and MEK in a >2:1 molar ratio, providing an internal, recyclable aldehyde source. Dioxolane formation optimization was performed to achieve >95% dioxolane yields over Amberlyst-15 and minimize isobutyraldehyde recycle. The overall BDO-dioxolane-fuel process yields an alkane mixture that enables at least a 50% v/v blend with Jet-A. Techno-economic analyses and life cycle assessments for this BDO-dioxolane-fuel process yield scenarios with <$2.50 per gallon gas equivalent and >58% reduction in CO2 emissions.

2,3-butanediol↗

DOE OSTI2025

32 examples of LLM applications in materials science and chemistry: towards automation, assistants, agents, and accelerated scientific discovery

Abstract Large language models (LLMs) are reshaping many aspects of materials science and chemistry research, enabling advances in molecular property prediction, materials design, scientific automation, knowledge extraction, and more. Recent developments demonstrate that the latest class of models are able to integrate structured and unstructured data, assist in hypothesis generation, and streamline research workflows. To explore the frontier of LLM capabilities across the research lifecycle, we review applications of LLMs through 32 total projects developed during the second annual LLM hackathon for applications in materials science and chemistry, a global hybrid event. These projects spanned seven key research areas: (1) molecular and material property prediction, (2) molecular and material design, (3) automation and novel interfaces, (4) scientific communication and education, (5) research data management and automation, (6) hypothesis generation and evaluation, and (7) knowledge extraction and reasoning from the scientific literature. Collectively, these applications illustrate how LLMs serve as versatile predictive models, platforms for rapid prototyping of domain-specific tools, and much more. In particular, improvements in both open source and proprietary LLM performance through the addition of reasoning, additional training data, and new techniques have expanded effectiveness, particularly in low-data environments and interdisciplinary research. As LLMs continue to improve, their integration into scientific workflows presents both new opportunities and new challenges, requiring ongoing exploration, continued refinement, and further research to address reliability, interpretability, and reproducibility.

Computer Science↗

DOE OSTI2026

Entropy-defect synergy for dual luminescence mechanism in spinel: Time-resolved anti-counterfeiting and fingerprint visualization

Multimodal luminescent materials, while promising for anti-counterfeiting, often lack dynamic time-dependent responses and controllable spatial distribution, limiting their encryption capabilities in the spatiotemporal dimension. Here, this work presents a coordinated control strategy based on entropy and defect engineering, and uses a backpropagation (BP) neural network for material screening to successfully prepare spinel Mg 0.8 (Fe 0.04 Co 0.04 Ni 0.04 Cu 0.04 Zn 0.04 )Cr 2 O 4 (MgA 5 CO) phosphors with time-dependent dynamic luminescence behavior. This phosphor simultaneously activated the d-d transition luminescence (∼618 nm) derived from Co 2+ /Cr 3+ and the defect luminescence (∼398 nm) related to zinc vacancies (V Zn ) in a single-phase solid solution. The phosphor exhibits a time-dependent color evolution from pink to purple under fixed-wavelength excitation, due to the different excited-state dynamics and decay lifetimes associated with the d-d transition and defect luminescence. Structural characterization and spectral analysis confirmed the existence of V Zn and its significant role in defect luminescence process. The fluorescent and dynamic luminescent properties of entropy-based spinel oxide enable its use in advanced anti-counterfeiting applications like fingerprint recognition and color-changing dedicated anti-counterfeiting mark, showing promise in high-end and time-dynamic anti-counterfeiting fields. This research not only developed a new type of fluorescent dynamic anti-counterfeiting material, but also provided a new idea for constructing advanced optical functional materials with multiple luminescence mechanisms.

Defect project↗

DOE OSTI2024

Protection of battery electrodes against side reactions

A battery electrode composition is provided that comprises composite particles. Each of the composite particles in the composition (which may represent all or a portion of a larger composition) may comprise a porous electrode particle and a filler material. The porous electrode particle may comprise active material provided to store and release ions during battery operation. The filler material may occupy at least a portion of the pores of the electrode particle. The filler material may be liquid and not substantially conductive with respect to electron transport.

Yushin, Gleb↗

DOE OSTI2026

Case Study of Integrating High-Temperature Heat Pump with LiBr-H2O Absorption Chiller for Data Center Liquid Cooling

Data centers (DCs) are physical infrastructures that support artificial intelligence workloads. The rapid growth of artificial intelligence is putting substantial pressure on the US power grid. Most of electricity consumed by IT equipment, accounting for 50%-60% of total DC power, ultimately becomes waste heat. This heat is dissipated by DC’s cooling facilities, accounting for an additional 30%-40% of total DC power. Recovering and repurposing this waste heat offers a significant opportunity to enhance energy efficiency and reduce operating costs of DCs. One potential pathway is converting heat to cold using thermal-driven absorption chillers, therefore, reducing the power consumption in DC cooling facilities. Existing studies mainly demonstrate the technical and economic feasibility of repurposing DC’s waste heat for cooling applications but provide limited technical details on how to integrate the thermal-driven absorption chillers with DC cooling systems. In addition, the low-grade waste heat available from DCs must be upgraded to higher temperatures suitable for absorption chillers. This paper presents a case study on integrating high-temperature heat pumps with a LiBr-H2O absorption chiller to use DC waste heat for cooling. A thermodynamic model of single-effect, LiBr-H2O absorption chiller and an empirical model of high-temperature heat pumps were built. The case study considers ASHRAE W17 liquid-cooled DC, with facility service water supplied at 17.0℃ and returned at 25.3℃. The thermal behaviors of absorption chiller components were predicted for the generation temperature ranging from 75.0℃ to 115.0℃. Based on the available waste heat in the integrated system, two waste heat recovery strategies were evaluated: a facility service water-based strategy and cooling water-based strategy. Results indicated that the cooling water-based strategy achieves higher Coefficient of Performance (COPs) than the facility service water-based strategy. The relatively low cooling COPs of single-effect LiBr-H2O absorption chillers could be offset by high heating COP of high temperature heat pumps. The maximum cooling COP of absorption chiller and the overall COP of integrated systems occur at lower generation temperatures, but these conditions also yield lower cooling capacities. In practice, system operation should balance the trade-off between the COP and cooling capacity

Wang, Pengtao [ORNL] (ORCID:0000000214713429)↗

DOE OSTI2026

The high-valent vanadium chemistry of isoindoline chelates

Isoindoline-based chelates, in particular bis(arylimino)isoindolines, have shown extensive metal binding chemistry. Although this chemistry has been explored for the middle and late transition metal ions, little work has been carried out on early transition metal complexes. In this article, we present the first examples of vanadium coordinated using four bis(arylimino)isoindolines, in which the aryl groups are pyrazole, indazole, benzimidazole, and pyridine (ligands 1–4 , respectively). We isolated five complexes using vanadyl sulfate or vanadyl acetylacetonate as the vanadium source. In all cases, the ligands bound in a meridional mode, and for four of the complexes, the vanadium ion was observed in the V(v) oxidation state. Three of the ligands ( 1–3 ) formed VO 2 complexes with vanadyl sulfate and vanadyl acetylacetonate, but the bis(pyridylimino)isoindoline (ligand 4 ) formed a V(v) oxosulfonato complex with the former starting material and a vanadyl V(iv) acetylacetonate with the latter starting material. All metal compounds were structurally elucidated by X-ray crystallographic methods, and we probed their electronic structures using DFT methods.

Bore, Joan C. [Univ. of Akron, OH (United States)]↗

DOE OSTI2026

Generation of 3.3-mJ, 2.45-µm, sub-2-cycle laser pulses via hollow-core fiber pulse compression

We demonstrate nonlinear compression of mid-infrared pulses from a Cr:ZnSe chirped-pulse amplifier using a gas-filled stretched hollow-core fiber followed by bulk-material compression. Starting from 90 fs, 2.45 µm pulses with 5.3 mJ energy, spectral broadening in the gas-filled capillary combined with optimized dispersion management enables compression to 15 fs, less than two optical cycles at 2.45 µm, with 3.3 mJ pulse energy, corresponding to a peak power of approximately 0.12 TW. The simplicity of the approach, based on a single hollow-core fiber stage and bulk dispersion compensation, makes it scalable to higher energies and establishes a robust route to mid-infrared drivers for high harmonic generation and attosecond applications.

Britton, Mathew [SLAC National Accelerator Laborat↗

DOE OSTI2024

High‐Loading Lithium‐Sulfur Batteries with Solvent‐Free Dry‐Electrode Processing

Abstract Lithium‐sulfur (Li‐S) batteries, with their high energy density, nontoxicity, and the natural abundance of sulfur, hold immense potential as the next‐generation energy storage technology. To maximize the actual energy density of the Li‐S batteries for practical applications, it is crucial to escalate the areal capacity of the sulfur cathode by fabricating an electrode with high sulfur loading. Herein, ultra‐high sulfur loading (up to 12 mg cm −2 ) cathodes are fabricated through an industrially viable and sustainable solvent‐free dry‐processing method that utilizes a polytetrafluoroethylene binder fibrillation. Due to its low porosity cathode architecture formed by the binder fibrillation process, the dry‐processed electrodes exhibit a relatively lower initial capacity compared to the slurry‐processed electrode. However, its mechanical stability is well maintained throughout the cycling without the formation of electrode cracking, demonstrating significantly superior cycling stability. Additionally, through the optimization of the dry‐processing, a single‐layer pouch cell with a loading of 9 mg cm −2 and a novel multi‐layer pouch cell that uses an aluminum mesh as its current collector with a total loading of 14 mg cm −2 are introduced. To address the reduced initial capacity of dry‐processed electrodes, strategies such as incorporating electrocatalysts or employing prelithiated active materials are suggested.

Chemistry↗

DOE OSTI2025

Cooperative and bifunctional Ga-Ca-Cr 2 O 3 @CaO structured monoliths as versatile platform for reactive capture of CO 2 and its subsequent conversion to ethylene

Cooperative and bifunctional materials (BFMs) that integrate adsorbents and catalysts offer a promising strategy for the reactive capture of CO 2 to produce valuable fuels and chemicals. In this study, we developed structured BFMs via 3D printing that combine CaO as an adsorbent with Ga–Ca–Cr 2 O 3 metal oxides as the catalyst for the reactive capture of CO 2 and its subsequent conversion to C 2 H 4 via the oxidative dehydrogenation of C 2 H 6 (CO 2 -ODHE). Three different Ga–Ca compositions were used to modify the catalyst surface characteristics and enhance C 2 H 4 selectivity. In these formulations, Ga ions stabilize the oxygen lattice of the BFM, while Ca ions interact strongly with Cr to form CaCrO 4 , thereby altering the oxygen species and enhancing the material’s basic properties. Under adsorption–reaction conditions at 600–650 °C, the optimal BFM achieved an excellent C 2 H 4 selectivity of 96.4 %, attributed to a balanced redox process and improved basicity that facilitate efficient C 2 H 6 conversion and rapid desorption of C 2 H 4 without excessive oxidation. Overall, this work provides new insights into the formulation of BFMs monoliths and highlights the critical role of catalytic surface modification in enhancing C 2 H 4 selectivity in the CO 2 -ODHE reactive capture process.

C2H4 production↗

DOE OSTI2025

Dimensional Evolution Guides Property Control in the A n Cu 4– n TiS 4 Semiconductor Series

Through progressive reduction of the three-dimensional (3D) covalent network of Cu 4 TiS 4 , we isolate seven new members of the A n Cu 4–n TiS 4 family (A = alkali metal; n = 0–4), spanning 3D, 2D, 1D, and 0D structural fragments. The dimensional reduction is rational, as it preserves the edge-sharing connectivity between [CuS 4 ] 7– and [TiS 4 ] 4– tetrahedra across the series. This structural evolution is driven by the stepwise substitution of Cu with alkali metals, guiding the formation of fragments with reduced dimensionality. The effects of “n” and “A” on the crystal structures, stabilities, electronic structures, and optoelectronic properties are profound, demonstrating that the manipulation of alkali metal size and A n Cu 4–n TiS 4 stoichiometry enables predictable variations in structure and properties. For example, the n = 0 and n = 4 end members of the A n Cu 4–n TiS 4 family set the range of achievable band gaps with 2.00 eV for Cu 4 TiS 4 , 2.60 eV for Na 4 TiS 4 , and intermediate values for the n = 1–3 members. Notably, CsCu 3 TiS 4 exhibits exceptional air stability and congruent melting, with density functional theory (DFT) calculating moderate hole and electron effective masses in specific crystallographic directions (mh = 1.24m 0 , me = 0.87m 0 ). Additionally, A 3 CuTiS 4 (A = Na, K, Rb) displays direct band gap behavior and long photoluminescence lifetimes of 2.3–8.6 μs, and K 3 CuTiS 4 has a PLQY of 5.19%. These findings underscore the potential of the A n Cu 4–n TiS 4 family for applications in optoelectronics and demonstrate widely applicable design concepts that unveil rational stoichiometries within a given composition space to generate a series of crystal structures related through an evolving covalent dimensionality that corresponds to a predictable electronic structure and property progression.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Direct comparison of gamma, electron beam and X-ray radiation effects on the polymers of a pulsed lavage device

Gamma radiation used for sterilization of medical devices is challenged by cobalt-60 supply and commercial capacity. To maintain a robust radiation sterilization marketplace for the rapidly growing single-use medical device industry, investigation of potential alternatives to gamma technology, such as electron beam (e-beam) and X-ray technology, is critical. In this work, we directly compare the effects of radiation source and absorbed dose level on the polymeric materials and function of a commercial pulsed lavage device used for wound care. Product functionality, polymer mechanical, and polymer optical properties were evaluated using standard methods and input from the device manufacturer. Test results show that functionality of the product was not inhibited by radiation although the battery in the device exposed to X-ray exhibited greater voltage loss compared to batteries in products exposed to gamma or e-beam. Statistically significant differences between gamma and e-beam exposure and between gamma and X-ray exposure were also observed for product appearance in terms of yellowness index of several of the polymers considered. Overall, the results of this study support the viability of e-beam and X-ray radiation technologies as alternatives to cobalt-60 gamma technology for sterilization of the single-use pulsed lavage medical device investigated.

Electron beam↗

DOE OSTI2026

Hund's coupling governed orbital-selective superconductivity in Ba 1−𝑥 ⁢K 𝑥⁢ Fe 2 ⁢As 2

Understanding how strong electronic correlations shape superconductivity remains a central challenge in quantum materials. In multiorbital systems, correlations driven by Hund's coupling can differentiate the behavior of individual orbitals, producing the so-called Hund's metal state. How such orbital-selectivity also governs superconducting pairing, however, has remained largely unexplored experimentally. Here, in this study, we use high-resolution angle-resolved photoemission spectroscopy to systematically map the superconducting gap structure across the phase diagram of the representative iron-based superconductor Ba 1−x K x Fe 2 As 2 . We find that superconductivity evolves in a strongly orbital-dependent manner: the gap associated with the d xy orbital collapses beyond optimal doping while pairing on the d xz /d yz orbitals persists. This behavior mirrors the orbital-selective correlations observed in the normal state and reveals a direct connection between Hund's metal physics and the superconducting pairing landscape. Our results demonstrate that superconducting gaps themselves can serve as a sensitive probe of orbital-dependent correlations and suggest that Hund's coupling plays a central role in shaping pairing in multiorbital superconductors.

Corbae, Elena [SLAC National Accelerator Laborator↗

DOE OSTI2022

Conformer-Specific Dissociation Dynamics in Dimethyl Methylphosphonate Radical Cation

The dynamics of the dimethyl methylphosphonate (DMMP) radical cation after production by strong field adiabatic ionization have been investigated. Pump-probe experiments using strong field 1300 nm pulses to adiabatically ionize DMMP and a 800 nm non-ionizing probe induce coherent oscillations of the parent ion yield with a period of about 45 fs. The yields of two fragments, PO 2 C 2 H 7 + and PO 2 CH 4 + , oscillate approximately out of phase with the parent ion, but with a slight phase shift relative to each other. We use electronic structure theory and nonadiabatic surface hopping dynamics to understand the underlying dynamics. The results show that while the cation oscillates on the ground state along the P=O bond stretch coordinate, the probe excites population to higher electronic states that can lead to fragments PO 2 C 2 H 7 + and PO 2 CH 4 + . The computational results combined with the experimental observations indicate that the two conformers of DMMP that are populated under experimental conditions exhibit different dynamics after being excited to the higher electronic states of the cation leading to different dissociation products. These results highlight the potential usefulness of these pump-probe measurements as a tool to study conformer-specific dynamics in molecules of biological interest.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

Dynamic asymmetric strain imprinted into substrates by an oxide thin film

In film-substrate systems, the substrate role is often considered to be limited to providing static mechanical constraints. Dynamic film-substrate interactions when a structural change in the film modifies the substrate are generally disregarded. Here, using combined x-ray and electron microscopies, we observed that an electrically induced filament in a vanadium dioxide film created strong asymmetric strain in an underlying sapphire substrate. This asymmetric substrate strain fed back into the film and defined the filament expansion direction, revealing the importance of film-substrate dynamic interactions in determining film functionality. Furthermore, the strain imprint propagated at least tens of micrometers deep into the substrate, exceeding the film thickness by more than 200-fold, potentially enabling substrate functionalization as an active mechanical coupling media in three-dimensional integrated microelectronic architectures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2026

Assessing the Impact of a Forest Canopy on Near-Surface Wind Statistics

Representing the forest canopy in atmospheric numerical models should improve simulated winds within and above the canopy up to a few hundred meters above the ground. Here, in this study, we implement a forest canopy parameterization into the Weather Research and Forecasting (WRF) Model in a large-eddy simulation (LES) mode by applying drag forces across multiple layers within the canopy height. We use unique observations from the Lidar Experiments for Assessing Flow over Forests (LEAFF) field campaign at the Wind River Experimental Forest (WREF) in the U.S. Pacific Northwest to evaluate model performance. In a 2-day case study, the canopy parameterization improved wind predictions both within and above the canopy, particularly during the daytime and at finer grid resolution. Without it, winds were frequently overpredicted above the canopy. Similarly, derived quantities such as the wind shear index also yielded estimates closer to observations with the canopy parameterization implemented. These findings suggest that representing the canopy using drag forces alone can improve simulated mean winds up to 200 m above the surface. Furthermore, second-order statistical moments of wind were more sensitive to canopy density than first-order moments, especially during the daytime. This increased sensitivity and the improved daytime performance in wind speed—evidenced by the lowest bias from observations (3% compared to 20% over diurnal cycle)—imply that winds above the canopy layer are strongly influenced by how well turbulence above the canopy is modeled. The results of this study can serve as a foundation for parameterizing forest canopy effects in coarser weather forecast models.

Energy - Wind↗

DOE OSTI2026

Dynamic Interfacial Design in Adaptive Hybrid Materials Enables Reversible and Tunable Mechano-Optic Smart Responses

Next-generation polymeric materials are shifting toward adaptive and interactive behaviors of living systems; however, designing materials that can reversibly modulate optical properties under mechanical deformation while maintaining mechanical robustness remains a key challenge. Here, we report a mechanically robust vitrimer-based adaptive hybrid material (AHM) that exhibits a stretch-induced reversible transparency-to-opacity transition, enabled by the integration of dynamic interactions at the polymer–silica nanoparticle interface and controlled nanoparticle self-assembly. The AHM combines boronic ester–functionalized polystyrene-b-poly(ethylene-co-butylene)-b-polystyrene (S-Bpin) with diol-functionalized silica nanoparticles (diol-SiNPs) to form a hybrid network hosting both dynamic boronic ester and hydrogen-bonding interactions. These reversible linkages facilitate controlled nanoparticle self-assembly and enable strain-induced nanoparticle alignment/aggregation. Upon stretching, SiNP-rich domains align and aggregate within the polymer matrix, while local modulus mismatch between stiff aggregated SiNP/borylated-styrene-rich regions and the softer elastomeric midblock induces surface microwrinkle formation. These internal aggregates and surface wrinkles cooperatively enhance light scattering, producing the opaque state under strain. Furthermore, the tailored AHM exhibits high toughness, thermomechanical stability, reprocessability, and programmable shape-memory behavior. This work presents a dynamic interfacial design strategy for mechanically robust, optically reconfigurable, and reusable soft materials for adaptive optics, smart windows, sensing, soft robotics, and circular smart-material platforms.

adaptive hybrid materials↗

DOE OSTI2025

Self-generated electrokinetic flows from active-charged boundary patterns

We develop a hydrodynamic description of self-generated electrolyte flow in capillaries whose bounding walls feature nonuniform distributions of charge nonuniform active ionic fluxes. The hydrodynamic velocity arising in such a system has components that are forbidden by symmetry in the absence of charge and fluxes. However, when these two boundary mechanisms are simultaneously present, they can lead to a symmetry broken state where steady flows with both unidirectional and circulatory components emerge. We show that these flow states arise when modulated boundary patterns of charge and fluxes are offset by a flux-charge phase difference, which is associated with the separation between sites of their peak densities on the wall. Mismatch in diffusivity of cationic and anionic species can modify the flow states and becomes an enhancing factor when fluxes of both ion species are being produced together at the same site. We demonstrate that this mechanism can be realized with a microfluidic generator that is powered by enzyme-coated patches that catalyze reactants in the solution to produce fluxes of ions. The local ionic elevation or depletion, which disrupts a nonuniform double layer, promotes self-induced gradients yielding persistent body forces to generate bulk fluid motion. Our work quantifies a boundary-driven mechanism behind self-sustained electrolyte flow in confined environments that exists without any external bulk-imposed fields or gradients. It provides a theoretical framework for understanding the combined effect of active and charged boundaries that are relevant in biological or soft matter systems, and can be utilized in electrofluidic and iontronic applications.

active matter↗

DOE OSTI2026

Interfacial Adhesion Mechanism of Anionic Polyelectrolyte Brushes Induced by Oppositely Charged Macromolecular Counterions

Abstract Polyelectrolyte brushes are widely used as model systems for investigating electrostatic interactions at soft interfaces and to achieve exceptional lubrication properties. Previous studies have primarily focused on their behavior in the presence of multivalent counterions, which induce brush collapse, ionic crosslinking, and pronounced changes in interfacial structures. However, interactions between polyelectrolyte brushes and oppositely charged macromolecular counterions, such as polycations, remain poorly understood. Here, we prepare well-defined polystyrene sulfonate (PSS) brushes fabricated via surface-initiated grafting and employ surface forces apparatus measurements to investigate their interactions with oppositely charged polycations. In contrast to multivalent ions, polycations do not induce noticeable brush collapse, but instead generate significant adhesion between symmetric PSS brush layers. This adhesion increases with both contact time and applied load, eventually reaching a steady plateau, indicating that the interaction is governed not simply by electrostatic screening but by the gradual formation of polycation-mediated bridging under confinement. Furthermore, the introduction of monovalent Na+ ions disrupts the adhesive interaction even at very low concentrations, suggesting that the bridging function of the adsorbed polycation is highly sensitive to competitive ionic screening. In comparison, measurements with trivalent counterions reveal the expected brush collapse behavior but minimal dependence of adhesion on contact time, highlighting a clear mechanistic distinction from the polymeric counterion case. Collectively, these results demonstrate that molecular size, configurational restriction, and confinement-induced rearrangement, rather than charge valency alone, govern the interaction behavior of macromolecular counterions at brush interfaces. This work provides new insight into the molecular origins of adhesion and the regulation of interfacial interactions in charged polymer brush systems.

Park, Jinwoo [Argonne National Laboratory , , , ,;↗