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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Probing substrate water access through the O1 channel of Photosystem II by single site mutations and membrane inlet mass spectrometry

Abstract Light-driven water oxidation by photosystem II sustains life on Earth by providing the electrons and protons for the reduction of CO 2 to carbohydrates and the molecular oxygen we breathe. The inorganic core of the oxygen evolving complex is made of the earth-abundant elements manganese, calcium and oxygen (Mn 4 CaO 5 cluster), and is situated in a binding pocket that is connected to the aqueous surrounding via water-filled channels that allow water intake and proton egress. Recent serial crystallography and infrared spectroscopy studies performed with PSII isolated fromThermosynechococcus vestitus(T. vestitus) support that one of these channels, the O1 channel, facilitates water access to the Mn 4 CaO 5 cluster during its S 2 →S 3 and S 3 →S 4 →S 0 state transitions, while a subsequent CryoEM study concluded that this channel is blocked in the cyanobacteriumSynechocystis sp.PCC 6803, questioning the role of the O1 channel in water delivery. Employing site-directed mutagenesis we modified the two O1 channel bottleneck residues D1-E329 and CP43-V410 (T. vestitusnumbering) and probed water access and substrate exchange via time resolved membrane inlet mass spectrometry. Our data demonstrates that water reaches the Mn 4 CaO 5 cluster via the O1 channel in both wildtype and mutant PSII. In addition, the detailed analysis provides functional insight into the intricate protein-water-cofactor network near the Mn 4 CaO 5 cluster that includes the pentameric, near planar ‘water wheel’ of the O1 channel.

Plant Sciences↗
DOE OSTI2025

Homoleptic 1,2-benzenedithiolate complexes of thorium and uranium

Reaction of 4 equiv. of [Li(TMEDA)] 2 [1,2-S 2 C 6 H 4 ] with [ThCl 4 (DME) 2 ] or [UCl 4 (THF) 3 ] in THF results in formation of [Li(THF) 2 ] 4 [An(1,2-S 2 C 6 H 4 ) 4 ] (An = Th, 1; An = U, 2), whereas reaction of 4 equiv. of [Li(TMEDA)] 2 [1,2-S 2 C 6 H 4 ] with UCl 4 in Et 2 O results in formation of [Li(TMEDA)] 4 [U(1,2-S 2 C 6 H 4 ) 4 ] (3). Complexes 1–3 represent the first reported benzenedithiolate complexes of the actinides. Here, they were characterized by NMR spectroscopy and X-ray crystallography. In the solid state, complexes 1–3 exhibit triangular dodecahedral geometries about their actinide centers. Additionally, their Li + cations are bound by two sulfur atoms of adjacent [1,2-S 2 C 6 H 4 ] 2− ligands, in addition to two solvent donor atoms. In solution, complexes 2 and 3 exhibit spectral data consistent with S 4 symmetry (and non-exchanging Li + sites), whereas complex 1 exhibits spectral properties consistent with labile Li + cations.

X-ray↗
DOE OSTI2024

Multinucleon transfer in 48 Ti + 48 Ti collisions at 11.5 MeV/nucleon

In this work, experimental data of projectile fragment distributions from a preliminary experimental study of the reaction of 11.5 MeV/nucleon 48 Ti on 48 Ti analyzed with the MARS recoil separator at the Cyclotron Institute of Texas A&M University are presented. Production cross sections, momentum distributions and excitation-energy distributions are extracted and compared with calculations with the Deep Inelastic Transfer (DIT) model and the Constrained Molecular Dynamics model (CoMD). Despite the limited extent of the present dataset, an overall agreement of the models with the data is found pointing at the prevailing nucleon-exchange character of the collisions at this energy.

Souliotis, Georgios↗
DOE OSTI2025

Nonpyrophoric alternative to trimethylaluminum for the atomic layer deposition of Al 2 O 3

We have examined the atomic layer deposition (ALD) of Al 2 O 3 using a nonpyrophoric precursor, which possesses only Al–N bonds and no Al–C bonds: Al(N(CH 3 ) 2 ) 2 (–N(C 2 H 5 )–C 2 H 4 –N(C 2 H 5 ) 2 ), which we refer to as bis-dimethylamino-diamino-aluminum (BDMADA-Al). We employed a quartz crystal microbalance (QCM) to monitor ALD in situ and in real time, and the deposited thin films have been characterized using x-ray photoelectron spectroscopy, spectroscopic ellipsometry, x-ray reflectivity, and atomic force microscopy. Films deposited with BDMADA-Al result in near-stoichiometric Al2O3 at temperatures ranging from T = 120 to 285 °C using H 2 O as the coreactant and at T = 285 °C using t-BuOH as the coreactant. The properties of the films (density, C incorporation, stoichiometry, growth rates) are comparable using either BDMADA-Al or trimethylaluminum (TMA) as the precursor under similar reaction conditions. The N content in the films deposited with BDMADA-Al as the precursor is <1% at both T = 120 and 285 °C. Additionally, both BDMADA-Al|t-BuOH and TMA|t-BuOH processes deposit near-stoichiometric Al 2 O 3 at T = 285 °C, while neither process chemistry produces a constant growth rate per cycle at T = 120 °C. Close examination of single cycle QCM data from BDMADA-Al ALD indicates unique ligand exchange reaction mechanisms during each of the half-reactions. Experimentally, we have evidence supporting the mechanism in which upon the chemisorption of BDMADA-Al, the species on the surface retains the –N(CH 3 ) 2 ligands, while the diamine ligand is mostly lost on dissociative adsorption, except possibly at the higher temperature (285 °C). As a result, our work demonstrates that BDMADA-Al can be used as an effective alternative precursor to TMA for the ALD of Al 2 O 3 .

36 MATERIALS SCIENCE↗
DOE OSTI2024

Modeling and Optimization of Zeolites for Contaminant Removal from Coal Combustion Impoundment Leachates

Coal Combustion Residual (CCR) landfills in the U.S. can lead to elevated contaminant concentrations in groundwater and runoff, particularly of arsenic, boron, and selenium. Zeolites can be readily synthesized from materials contained within the coal combustion ash impoundments and can be cation-exchanged to enhance adsorption capacity, selectivity, and reactivity. However, the optimization of zeolites becomes a daunting task when accounting for the variety of Si:Al ratios, the species of extra-framework cations present, and the zeolite pore structure. Molecular simulations provide methods to study and guide the design of zeolites for the sorption of contaminants from aqueous solution. In this work, models that predict the sorption of arsenic, boron, and selenium from water using cation-exchanged zeolites. Because of the lack of experimental adsorption data for these species of contaminants, models were parametrized to reproduce the results of first-principles calculations and then used to predict sorption for zeolites for a dataset containing 6000 combinations of zeolites and sorption conditions. Machine learning was used to train a model to predict sorption for materials in this database based on the results of the molecular simulations. Next, a genetic algorithm was used to optimize zeolites for the removal of each contaminant from aqueous solution for individual impoundment sites based on contaminant concentrations reported by the Electric Power Research Institute.

Findley, John↗
DOE OSTI2026

Performance Enhancement of the Transcritical CO2 Cycle with a Near-Isothermal Liquid Piston Compression by an Ejector

This study investigates the use of an ejector in a transcritical CO2 cycle employing a near-isothermal liquid piston compressor, with the objective of mitigating refrigerant degassing in mineral oil. While the liquid piston compressor demonstrated high isothermal efficiency (˜90%), overall cycle performance was limited by CO2 degassing during chamber pressure fluctuations. A thermodynamic model was developed to compare baseline and ejector-assisted cycles, incorporating solubility correlations, entrainment ratio characteristics, and a degassing correction factor. Results indicate that the ejector increased suction pressure and reduced CO2–oil solubility variation, which improved refrigerant intake and reduced degassing losses. Despite these benefits, the ejector-assisted cycle showed a lower coefficient of performance (COP) than the baseline. Possible contributing factors include the limited marginal benefit of pressure reduction in a highly efficient isothermal compressor, reduced effectiveness of the separator due to the use of a suction-line heat exchanger in both cycles, and uncertainties in the solubility data under transient conditions. These findings suggest that degassing mitigation is essential for realizing the potential of liquid piston compression, but ejector integration alone is unlikely to enhance COP. Future work should focus on ejector optimization, improved oil–refrigerant management, introducing less-soluble working liquids, and experimental validation under realistic operating conditions.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

First-principles and cluster expansion study of the effect of magnetism on short-range order in Fe–Ni–Cr austenitic stainless steels

Short-range order (SRO), the regular and predictable arrangement of atoms over short distances, alters the mechanical properties of technologically relevant structural materials such as medium/high entropy alloys and austenitic stainless steels. In this study, we present a generalized spin cluster expansion (CE) model and show that magnetism is a primary factor influencing the level of SRO present in austenitic Fe-Ni-Cr alloys. The spin CE consists of a chemical cluster expansion combined with an Ising model for Fe-Ni-Cr austenitic alloys. It explicitly accounts for local magnetic exchange interactions, thereby capturing the effects of finite temperature magnetism on SRO. Model parameters are obtained by fitting to a first-principles data set comprising both chemically and magnetically diverse FCC configurations. The magnitude of the magnetic exchange interactions are found to be comparable to the chemical interactions. Compared to a conventional implicit magnetism CE built from only magnetic ground state configurations, the spin CE shows improved performance on several experimental benchmarks over a broad spectrum of compositions, particularly at higher temperatures due to the explicit treatment of magnetic disorder. We find that SRO is strongly influenced by alloy Cr content, since Cr atoms prefer to align antiferromagnetically with nearest neighbors but become magnetically frustrated with increasing Cr concentration. Using the spin CE, we predict that increasing the Cr concentration in typical austenitic stainless steels promotes the formation of SRO and increases order-disorder transition temperatures. Furthermore, this study underscores the significance of considering magnetic interactions explicitly when exploring the thermodynamic properties of complex transition metal alloys. It also highlights guidelines for customizing SRO through adjustments of alloy composition.

36 MATERIALS SCIENCE↗
DOE OSTI2025

dynamics of organic-mineral interactions at the metal oxide-solution interface as studied via binding energetics (Final report)

This project focused on addressing longstanding fundamental and experimental uncertainties on how dissolved organic substances (DOS) interact with metal oxide surface under environmentally relevant conditions. By leveraging a custom-built real-time, in-tandem flow adsorption microcalorimetry-UV-Vis/fluorescence spectroscopy platform, we characterized the binding energetics, kinetics and mechanistic pathways driving DOS-metal oxide interactions at temporal resolution on the order of 1-5 seconds. We studied a diverse suite of model organic compounds/substances – including monocarboxylates (e.g. acetate and benzoate), di-carboxylates (oxalate and succinate), amino acids, amino-based nanparticles and natural organic matter – interacting at the mineral-water interface of structurally- and/or chemically distinct metal oxides (including SiO2, boehmite, ferrihydrite, and γ-Al2O3). Our results indicated that DOS-metal oxide interactions are governed by multi-step reaction pathways, often switching between distinct, resolvable enthalpy- and entropy-driven non-electrostatic or electrostatic configurations. To quantify these interactions, we developed and implemented an analytical workflow that integrates peak deconvolution and Monte-Carlo based error propagation to determine site-specific thermodynamic and kinetic parameters for individual binding/debinding events. In addition to resolving apparent first-order rate constants of each event, we were able to quantify associated apparent equilibrium constants as well as free energy, enthalpy and entropy contribution to the activation and subsequent progression of the binding/debinding process across compounds, compound class and metal oxide surfaces. The kinetic-thermodynamic data produced in this study captured how the interplay between oxide surface reactivity and DOS molecular structure jointly drives binding-debinding dynamics. Notably, that at pH below PZC of the oxide surface, neutral species were heavily involved in monocarboxylate binding, while anionic species drove dicarboxylate binding. Also, that among amino acids 1) positional isomers show distinctive binding characteristics to each other while enantiomers show no significant differences in binding characteristics, 2) molecules that bind via outer-sphere complexation show a larger entropic shift between binding and debinding with no impact on oxide surface while 3) inner-sphere interactions increased anion exchange capacity of the oxide surface. The new insights and data from this work has great potential for improving predictive modeling of carbon dynamics and specifically organic-mineral interactions in environmental and industrial systems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Studying 𝜋 + ⁢𝜋 − photoproduction beyond Pomeron exchange

Forward photoproduction of 𝜋 + ⁢𝜋 − pairs with invariant mass of the order of 𝑚 𝜌 ∼770 MeV is traditionally attributed to Pomeron exchange. Based on a detailed analysis of the CEBAF Large Acceptance Spectrometer photoproduction data collected at photon energies below 4 GeV, it is shown from a study of the angular moments that the dynamics of two-pion photoproduction for |𝑡| ≳ 0.5 GeV 2 cannot be explained by Pomeron exchange alone. This motivates the development of a new theoretical model of two-pion photoproduction which incorporates both two-pion and pion-nucleon resonant contributions. After fitting free parameters, the model provides an excellent description of the low moments of the angular distribution measured at CLAS and enables an assessment of the relative contributions of particular production mechanisms and an interpretation of the various features of the data in terms of these mechanisms.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Experimental investigation on heat transfer performance of drain water heat recovery heat exchangers

Water heating accounts for 18 % of residential energy consumption, and a substantial portion of this energy can be recovered through drain water heat recovery systems. Here, this paper investigates the heat transfer performance of drain water heat recovery heat exchangers. Two heat exchanger configurations were studied: vertical (gravity film exchanger) and horizontal. The heat recovery performance of the exchangers was quantified using sensible effectiveness and characteristic curves following the ε-NTU approach. Depending on the flow conditions, heat exchangers with a vertical configuration offered higher heat transfer effectiveness compared with the horizontal configuration under similar operating conditions. Furthermore, the results showed that properly designed and sized heat exchangers can effectively recover considerable amounts of waste heat from drains, depending on flow rates. Additionally, in the vertical heat exchanger configuration, low flow rates result in partially wet conditions, resulting in lower heat transfer effectiveness. Therefore, two distributor configurations are proposed to improve the heat transfer performance of vertically configured heat exchangers at low flow rates. The proposed distributor configurations and data presented in this paper will be useful in the design and development of drain water heat recovery systems in building applications.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Magnetoelectric Coupling in a Mn 4 Na–Organic Complex under Pulsed Magnetic Fields up to 73 T

Research on the magnetoelectric (ME) effect (or spin-electric coupling) in molecule-based magnetic materials is a relatively nascent but promising topic. Molecule-based magnetic materials have diverse magnetic functionalities that can be coupled to electrical properties. Here, in this study, we investigate a realization of ME coupling that is fundamental but not heavily studied─the coupling of magnetic spin level crossings to changes in electric polarization. A mixed-valence Mn 4 Na complex with a total ground-state spin S = 5/2 under zero magnetic field and S = 17/2 under high magnetic field undergoes a cascade of ground-state level crossings of the S z states with increasing magnetic field. Magnetization and electrical polarization measurements under pulsed magnetic fields up to 73 T show that each spin level crossing is accompanied by a significant change in electric polarization that is an even function of the applied magnetic field. A molecular Hamiltonian describing antiferromagnetic exchange in a distorted tetrahedron of three Mn III and one Mn II ions matches the data well. We conclude that the ME coupling is caused by magnetostriction within the polar molecule as it distorts to lower its magnetic exchange energy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Ferromagnetic Exchange and Slow Magnetic Relaxation in Cobalt Bis(1,2-dithiolene)-Bridged Dilanthanide Complexes

The construction of multinuclear lanthanide-based molecules with significant magnetic exchange interactions represents a key challenge in the realization of single-molecule magnets with high operating temperatures. Here, we report the synthesis and magnetic characterization of two series of heterobimetallic compounds, (Cp* 2 Ln) 2 (μ-Co(pdt) 2 ) (Ln = Y 3+ , Gd 3+ , Dy 3+ ; pdt 2– = 1,2-diphenylethylenedithiolate) and [K(18-crown-6)][(Cp* 2 Ln) 2 (μ-Co(pdt) 2 )] (Ln = Y 3+ , Gd 3+ ), featuring two lanthanide centers bridged by a cobalt bis(1,2-dithiolene) complex. Dc magnetic susceptibility data collected for the Gd congeners indicate significant Gd–Co ferromagnetic exchange interactions with fits affording J = +11.5 and +7.33 cm –1 , respectively. Magnetization decay and ac magnetic susceptibility measurements carried out on the single-molecule magnet (Cp* 2 Dy) 2 (μ-Co(pdt) 2 ) reveal full suppression of quantum tunneling and open-loop hysteresis persisting up to 3.5 K. These results, along with those of high-field EPR spectroscopy, suggest that transition metalloligands can enforce strong exchange interactions with adjacent lanthanide centers while maintaining a geometry that preserves molecular anisotropy. Furthermore, the magnetic properties of [K(18-crown-6)][(Cp* 2 Gd) 2 (μ-Co(pdt) 2 )] show that increasing the spin of the ground state of the bridging complex may be a viable alternative to increasing J in obtaining well-isolated, strongly coupled magnetic ground states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Search for $t$-channel scalar and vector leptoquark exchange in the high-mass dimuon and dielectron spectra in proton-proton collisions at $\sqrt{s}=13$ TeV

A search for t-channel exchange of leptoquarks (LQs) is performed in dimuon and dielectron spectra using proton-proton collision data collected at $\sqrt{s}=13$ TeV with the CMS detector at the CERN LHC. The data correspond to an integrated luminosity of 138 fb −1 . Eight scenarios are considered, in which up or down quarks couple to muons or electrons via a scalar or vector LQ exchange, for dilepton invariant masses above 500 GeV. The LQ masses are probed up to 5 TeV, beyond a regime probed by previous pair-production and single-production searches. The differential distributions of dilepton events are fit to templates that model the nonresonant LQ exchange and various standard model background processes. Limits are set on LQ-fermion coupling strengths for scalar and vector LQ masses in the 1–5 TeV range at 95% confidence level, establishing stringent limits on first- and second-generation LQs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

X-BASE: the first terrestrial carbon and water flux products from an extended data-driven scaling framework, FLUXCOM-X

Mapping in situ eddy covariance measurements of terrestrial land–atmosphere fluxes to the globe is a key method for diagnosing the Earth system from a data-driven perspective. We describe the first global products (called X-BASE) from a newly implemented upscaling framework, FLUXCOM-X, representing an advancement from the previous generation of FLUXCOM products in terms of flexibility and technical capabilities. The X-BASE products are comprised of estimates of CO 2 net ecosystem exchange (NEE), gross primary productivity (GPP), evapotranspiration (ET), and for the first time a novel, fully data-driven global transpiration product (ETT), at high spatial (0.05°) and temporal (hourly) resolution. X-BASE estimates the global NEE at −5.75 ± 0.33 Pg C yr −1 for the period 2001–2020, showing a much higher consistency with independent atmospheric carbon cycle constraints compared to the previous versions of FLUXCOM. The improvement of global NEE was likely only possible thanks to the international effort to increase the precision and consistency of eddy covariance collection and processing pipelines, as well as to the extension of the measurements to more site years resulting in a wider coverage of bioclimatic conditions. However, X-BASE global net ecosystem exchange shows a very low interannual variability, which is common to state-of-the-art data-driven flux products and remains a scientific challenge. With 125 ± 2.1 Pg C yr −1 for the same period, X-BASE GPP is slightly higher than previous FLUXCOM estimates, mostly in temperate and boreal areas. X-BASE evapotranspiration amounts to 74.7×10 3 ± 0.9×10 3 km 3 globally for the years 2001–2020 but exceeds precipitation in many dry areas, likely indicating overestimation in these regions. On average 57 % of evapotranspiration is estimated to be transpiration, in good agreement with isotope-based approaches, but higher than estimates from many land surface models. Despite considerable improvements to the previous upscaling products, many further opportunities for development exist. Pathways of exploration include methodological choices in the selection and processing of eddy covariance and satellite observations, their ingestion into the framework, and the configuration of machine learning methods. For this, the new FLUXCOM-X framework was specifically designed to have the necessary flexibility to experiment, diagnose, and converge to more accurate global flux estimates.

Nelson, Jacob A.↗
DOE OSTI2026

Leafweb: Leaf Gas Exchange and Pulse-Amplitude Modulated Fluorometry for C4 Species, June 2026 Release

This dataset contains leaf gas exchange and Pulse-Amplitude Modulated (PAM) fluorometry for 98 C4 species. The C4 photosynthetic pathway employs specialized CO2 concentration mechanisms and Kranz anatomy to enrich CO2 concentration around Rubisco, the enzyme that catalyzes carbon fixation in the Calvin-Benson cycle to suppress photorespiration and increase the use efficiencies of light, nitrogen, and water as compared to the C3 photosynthetic pathways. Large-scale C4 photosynthetic datasets are relatively scarce, which has affected C4 photosynthesis research. To improve C4 photosynthetic data availability, Leafweb organized an effort to systematically collect, compile, standardize, and organize measurements of leaf gas exchange and/or Pulse-Amplitude Modulated (PAM) fluorometry of C4 species. This derived a C4 photosynthetic dataset containing measurements made by independent researchers in multiple countries in various environments (field, garden, or greenhouse). It covers three biochemical subtypes – the nicotinamide adenine dinucleotide phosphate-malic enzyme (NADP-ME), nicotinamide adenine dinucleotide-malic enzyme (NAD-ME), and phosphoenolpyruvate carboxykinase (PEP-CK) subtypes. This dataset is useful for using Artificial Intelligence / Machine Learning and mechanistic models to study C4 photosynthesis and compare across different biochemical subtypes. This dataset contains 3 compressed (*.zip) folders containing 1,892 data files in comma-separate values (*.csv) format. Additional metadata are provided: one data dictionary and a file-level metadata file in comma-separate values (*.csv) format and a user guide in PDF (*.pdf) format.

Zhou, Haoran [Tianjin University, China]↗
DOE OSTI2025

Optimization of La 2 NiO 4+δ Electrolysis Cell Oxygen Electrode through Surfactant-Enabled LaCoO 3±δ Nanocatalyst Deposition

Lanthanum nickelate (LNO) has shown promise as a Cr-resistant air electrode material for SOECs but has suboptimal surface oxygen exchange properties. Nanocoating of the LNO surface with lanthanum cobaltite (LCO) was chosen to improve cell performance as a surface oxygen conductor. The work focused on the implementation of a two-step nano-LCO film deposition utilizing catechol molecules in a porous LNO electrode. The subgoals of the work were to maintain nanosized LCO particles/ grains to increase active surface area and to control the regularity/ homogeneity of the coating across the microstructure. To achieve these goals, a novel surfactant-enhanced liquid infiltration method was utilized, where nucleation sites were spread across the electrode structure to control the location and size of LCO particles. Various catechol surfactant compositions were evaluated for their ability to control the kinetics of nanoparticle deposition and the homogeneity of the coating. Chelated LCO was characterized by X-ray diffraction (XRD), which found a substantial improvement in LCO formation with surfactant addition and determined polymerized norepinephrine to be the best-performing surfactant, with 88.4% pure LCO formed at low temperature. X-ray photoelectron spectroscopy (XPS) confirmed LCO nanostructures formed by the two-step infiltration process, showing no impurities and a stable perovskite structure. Deposition kinetics were analyzed using atomic force microscopy (AFM), correlating infiltration times and solution molarity to nanoparticle size and distribution, the results of which were confirmed in symmetrical cell samples by scanning electron microscopy (SEM). Electrochemical impedance spectroscopy (EIS) testing demonstrated substantial improvements in polarization resistance, where the nanocoating reduced the resistance by ∼55% to 0.152 Ω·cm 2 at 700 °C and 0.039 Ω·cm 2 at 800 °C. Electrical conductivity relaxation (ECR) at this temperature confirmed an improved surface oxygen exchange coefficient of the LCO + LNO heterostructure predicted by the Bode data from EIS, alongside a reduction in activation energy by about 30%.

Deposition↗
DOE OSTI2025

Highly Tunable Valley Polarization of Potential-Trapped Moiré Excitons in WSe 2 /WS 2 Heterojunctions

Moiré superlattices created by stacking atomic layers of transition metal dichalcogenide semiconductors have emerged as a class of fascinating artificial photonic and electronic materials. An appealing attribute of these structures is the inheritance of the valley degree of freedom from the constituent monolayers. Recent studies show evidence that the valley polarization of the moiré excitons is highly tunable. In heterojunctions of WSe 2 /WS 2 , marked improvement in valley polarization is observed by increasing optical excitation power, a behavior that is quite distinct from the monolayers, and lacks a clear understanding so far. Here, in this Letter, we show that this highly tunable valley property arises from filling of the moiré superlattice, which provides an intriguing mechanism for engineering these quantum opto-valleytronic platforms. Our data further demonstrate that the long-range electron-hole exchange interaction, despite being significantly weakened in the junctions, is the dominant source of moiré exciton intervalley scattering at low population. Using magnetic field tuning, we quantitatively determine the exchange interaction strength to be 0.03 and 0.24 meV for 0° and 60° twisted samples, respectively, in our experiments, about 1 order of magnitude weaker than that in the monolayers.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Securing Smart Manufacturing: Detection of Cyber-Physical Attacks in CNC-Based Systems

As Industry 4.0 advances, the integration of computer numerical control (CNC) machines and advanced manufacturing technologies is transforming production into smart manufacturing systems that blend physical and digital processes as cyber-physical systems. However, this increased cyber-physical connectivity exposes manufacturing systems to cyber threats that can cause severe operational and financial disruptions. This paper presents a comparative study on cyber attacks and anomaly detection techniques in manufacturing, focusing on network traffic from CNC machines. The data extracted from network packets includes machine commands and control signals exchanged between the machine's interface and control system, crucial for maintaining operational integrity. We explore two types of cyber attacks, design modification and command injection, which pose substantial risks to CNC machine productivity and system integrity. Our investigation involves experiments on a real CNC system, highlighting the urgent need for effective detection mechanisms. To address these threats, we evaluate three anomaly detection methods: dynamic time warping (DTW), rolling average, and a deep learning, long short-term memory (LSTM) time-series-based autoencoder. Each is assessed for its effectiveness in identifying anomalous behaviors caused by the attacks. Our findings demonstrate the unique strengths and limitations of each detection technique, providing a deeper understanding of their applicability in realworld manufacturing environments. The comparative analysis indicates that while certain methods are highly effective against specific attack types, others offer broader applicability across different attacks. This study contributes to the accurate detection of anomalies in CNC machining processes, thereby enhancing the reliability and security of smart manufacturing systems against diverse cyber threats.

Williams, Bethanie [Tennessee Technological Univer↗