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At least 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

An investigation of the physical and chemical changes of Pd nanoparticles on carbon supports in response to the release of hydrogen from aqueous formate solutions

Palladium nanoparticles on carbon supports (Pd/C) are effective for catalyzing hydrogen release from aqueous formate solutions but typically suffer from a gradual decrease of activity. This study finds two primary factors influencing activity: (i) the number of available surface Pd sites, and (ii) metal-support interactions which depend on the nature of the C support. We propose that the Pd/C catalyst is structure insensitive and undergoes Ostwald ripening to yield an active ‘conditioned’ catalyst with dispersion plateauing between ca. 15–20 %. Contrary to earlier studies, in-situ XANES experiments show that PdO is not an active catalyst for formate dehydrogenation. Calcination of Pd/C before dehydrogenation increases the catalytic activity which suggests a beneficial, albeit temporary, modification of the metal support interaction. N-containing supports minimize nanoparticle growth and also increase activity through a metal-support interaction. In conclusion, these findings advance our understanding of catalyst evolution and stability in formate dehydrogenation systems.

Formate dehydrogenation↗
DOE OSTI2024

Manufactured solutions for an electromagnetic slot model

The accurate modeling of electromagnetic penetration is an important topic in computational electromagnetics. Electromagnetic penetration occurs through intentional or inadvertent openings in an otherwise closed electromagnetic scatterer, which prevent the contents from being fully shielded from external fields. To efficiently model electromagnetic penetration, aperture or slot models can be used with surface integral equations to solve Maxwell's equations. A necessary step towards establishing the credibility of these models is to assess the correctness of the implementation of the underlying numerical methods through code verification. Surface integral equations and slot models yield multiple interacting sources of numerical error and other challenges, which render traditional code-verification approaches ineffective. In this paper, we provide approaches to separately measure the numerical errors arising from these different error sources for the method-of-moments implementation of the electric-field integral equation with a slot model. Finally, we demonstrate the effectiveness of these approaches for a variety of cases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

X-ray observation of individual Ti-6Al-4V spherical powder particle impact in an in-situ operando laser directed energy deposition system

Understanding the particle capture mechanism in the laser directed energy deposition additive manufacturing process provides a foundation for improving productivity and reducing material loss. Capturing this phenomenon is challenging due to its highly transient time interval. To analyze the impact behavior of spherical Ti-6Al-4V powder, a custom laser directed energy deposition system was designed to control the deposition of individual particles. Synchrotron X-ray imaging at 24 kHz monitored the impact dynamics of individual powder particles. A multi-physics model based on the Smoothed-Particle Hydrodynamics scheme supported the analysis by providing the temperature and velocity fields of the molten pool. Results revealed that in laser directed energy deposition, surface tension forces dominated the powder–molten pool interaction. Hydrophobic Ti-6Al-4V powder particles had an equilibrium contact angle of 121 degrees with their molten state. Furthermore, Ti-6Al-4V powder particles required a high impact velocity (6 to 12 m/s) to transition from oscillation to submergence behavior. Lastly, oscillating powder particles that impacted near the location of the laser beam exhibited faster melting, highlighting the contribution of the laser beam to the melting mechanism. This work lays the foundation for investigations of powder particle impact in laser directed deposition and supports the validation of numerical models of powder–molten pool interactions.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Machine learning surrogates for ion energy–angle distributions in thermal and RF plasma sheaths

Ion energy–angle distributions (IEADs) at material surfaces are a critical input for plasma–material interaction (PMI) studies in fusion devices, yet they are computationally expensive to obtain using particle-in-cell (PIC) simulations. In this work, we develop a machine learning surrogate based on a deep deconvolutional neural network (DDeCNN) trained on large databases generated with the hPIC2 code. The surrogate is capable of reconstructing IEADs from sheath parameters for both thermal and radio-frequency (RF) plasmas, including cases with multiple ion species. Across thousands of test cases, the model achieves high accuracy, with over 97 % of predictions classified as good or average based on standard error metrics (MAE, MSE, L2). Even in the more challenging RF and multi-species regimes, the surrogate reliably captures the multi-peak structure of PIC results. Once trained, the surrogate produces IEADs in milliseconds on a common workstation, yielding speedups of six to seven orders of magnitude compared with running a full PIC simulation. This computational gain enables dense parameter scans and direct coupling of IEAD predictions with PMI and erosion models on whole-device scales in fusion-relevant conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Hydrological Controls on Riverbed Methane Emissions: A Numerical Investigation of Hydrodynamic and Ebullitive Mechanisms from Site to Basin Scales

Methane production and emission from riverbed sediments constitute a significant yet underexplored component of the river methane budget. Despite their importance, a mechanistic and quantitative understanding of these processes under dynamic flow conditions remains elusive, particularly at the basin scale. In this study, we investigate the multiscale (site-to-basin) mechanisms governing methane emissions from riverbeds, focusing on the interplay between biogeochemical processes and hydrological dynamics. We developed a reactive transport model that integrates methane production with hydrodynamic and ebullitive pathways and coupled it with a basin-scale groundwater flow model to simulate methane emissions across scales. By incorporating key factors such as vertical hydrological exchange flow (VHEF), particulate organic carbon availability, sediment properties, and temperature sensitivity, our model captures the spatiotemporal variability of methane ebullition at both the site and basin scales. Our results reveal that methane ebullition is strongly modulated by VHEF, with lower flow rates promoting methane accumulation and subsequent ebullition. Sensitivity analyses underscore nonlinear responses of methane fluxes to environmental drivers. Furthermore, these findings emphasize the critical roles of sediment composition, hydrological exchange, and environmental conditions in shaping methane dynamics. Overall, this work advances our understanding of riverine methane emissions and offers insights for guiding climate models and mitigation strategies.

Fluxes↗
DOE OSTI2025

The Surface Chemistry of Methanol on Cu 3 Pd(111): Effects of Metal Alloying and Reaction with Hydrogen

Synchrotron-based ambient-pressure X-ray photoelectron spectroscopy (AP-XPS) was used to study the adsorption and surface chemistry of methanol on a Cu 3 Pd(111) model surface. The composition and morphological properties of the pristine Cu 3 Pd(111) substrate were analyzed using a combination of low-energy electron diffraction (LEED), scanning tunneling microscopy (STM), and low-energy ion scattering (LEIS). The results of ion scattering showed segregation of Pd toward the surface, with a Pd/Cu ratio close to 0.5, a larger value than the ratio of 0.33 expected for a Cu 3 Pd bimetallic structure. The surface of the alloy exhibited a good LEED pattern with three-fold long-range periodicities. In STM, clusters of palladium with hexagonal arrays and Pd- Pd distances of 2.7-2.8 Å were detected. Bonding to copper perturbed the electronic properties of the atoms in the Pd clusters, shifting their 4d states toward higher binding energy with respect to the Fermi level. Further, the valence band spectrum of Cu 3 Pd(111) exhibited a line shape that was very different from those displayed by Cu(111) or Pd(111). At low pressures, the adsorption of methanol on Cu 3 Pd(111) at 300 K mainly produced CH 3 O, CO and CH x species. AP-XPS showed that most Pd atoms in the surface of the Cu 3 Pd(111) alloy interacted with the decomposition products of methanol. No significant changes were observed in the core levels of copper upon the adsorption and dissociation of methanol, suggesting that the molecule mainly interacted with Pd sites of the alloy. Reaction with hydrogen led to fast removal of CH x , C and PdC x species from Cu 3 Pd(111) at moderate (< 450 K) temperatures and prevented a CH x → C transformation. If the stability of adsorbed CH 3 O is used as a descriptor for the hydrogenation of CO 2 to methanol, Cu 3 Pd should be a much better catalyst than monometallic palladium. This may be a consequence of electronic and ensemble effects in the alloy that moderate the reactivity of Pd sites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

The Fragility of Bedform‐Induced Hyporheic Zones: Exploring Impacts of Dynamic Groundwater Table Fluctuations

Abstract Hyporheic zones are commonly regarded as resilient and enduring interfaces between groundwater and surface water in river corridors. In particular, bedform‐induced advective pumping hyporheic exchange (bedform‐induced exchange) is often perceived as a relatively persistent mechanism in natural river systems driving water, solutes, and energy exchanges between the channel and its surrounding streambed sediments. Numerous studies have been based on this presumption. To evaluate the persistence of hyporheic zones under varying hydrologic conditions, we use a multi‐physics framework to model advective pumping bedform‐induced hyporheic exchange in response to a series of seasonal‐ and event‐scale groundwater table fluctuation scenarios, which lead to episodic river‐aquifer disconnections and reconnections. Our results suggest that hyporheic exchange is not as ubiquitous as generally assumed. Instead, the bedform‐induced hyporheic exchange is restricted to a narrow range of conditions characterized by minor river‐groundwater head differences, is intermittent, and can be easily obliterated by minor losing groundwater conditions. These findings shed light on the fragility of bedform‐induced hyporheic exchange and have important implications for biogeochemical transformations along river corridors.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Breakdown and Discharge Characteristics of High Repetition Frequency Nanosecond Pulsed Air Dielectric Barrier Discharge

This study explores the breakdown characteristics and discharge modes in a parallel plate air dielectric barrier discharge system using repetitive nanosecond pulses, with pulse repetition frequencies (PRFs) from 0.1 to 100 kHz. It examines how pulse parameters—PRF, pulse number and gas pressure—affect the memory effect, leveraging current and voltage measurements, fast imaging and optical emission spectroscopy. The findings show that higher PRFs lead to a reduction in breakdown voltage well below the streamer breakdown threshold. We argue that this effect may be attributed to the cumulative buildup of metastable species and negative ions in the discharge gap which could sustain free electrons in‐between the voltage pulses. Despite observing increased energy deposition with higher PRFs, the impact on filament formation was minimal, highlighting a strong dependence of discharge morphology on the accumulation of plasma‐produced species. This research studies provides valuable insights for controlling discharge regimes in applications such as plasma‐assisted combustion, surface treatment and air treatment by clarifying the interactions between discharge mechanisms at different PRFs and pressures.

42 ENGINEERING↗
DOE OSTI2025

Excited electronic states of Na 2 and K 2 : The potential for long-lived “reservoir” states leading to collision induced population inversions

Potential energy curves (PECs) for the spin-free (ΛS) and spin–orbit (Ω) states associated with the four lowest-lying dissociation channels of Na 2 and K 2 were calculated at the SA-CASSCF/SO-CASPT2/aug-cc-pwCVQZ-DK level. The PECs of Na 2 were consistent with the experimental data and with the FS-CCSD (2,0) calculations, reproducing the double-well and the “shelf” character for some of the potentials of the excited states. For K 2 , the PECs behaved in a similar way and the spectroscopic parameters for the ground and the excited states are in good agreement with the available experimental values. The dissociation energy of K 2 was predicted to be D e = 4454 cm −1 , within an agreement of 5 cm −1 with the experiments. For Na 2 , D e = 5789 cm −1 compared to the experimental value of 6022 cm −1 . The inclusion of spin–orbit coupling effects resulted in avoided crossings, which affect the PECs. Spin–orbit changes the predicted curves for some excited Ω states arising from ΛS states that overlap each other, affecting their associated vibrational frequencies and bond distances. Here, the current studies of the low-lying states in K 2 reveal a similar structure to those of Na 2 , which suggests the accessibility of long-lived energy storing reservoir states and possible population inversions in K 2 following prior experimental work on the reaction of halogen atoms with Na 3 to produce excited states of Na 2 .

Ab-initio methods↗
DOE OSTI2026

The role of focusing geometry in MeV x-ray production from petawatt laser–solid interaction

Relativistic laser–plasma interactions provide a compact and flexible route to generating bright, ultrashort pulses of MeV x rays, with applications in high-energy density science, nuclear physics, and radiography. Despite extensive study of intensity scaling in laser-driven electron acceleration, the role of focusing geometry and focal-volume effects in MeV radiation production remains insufficiently understood. Here, we present experimental and kinetic simulation results from the Texas Petawatt Laser (120 J, 140 fs) in which the focusing geometry (f/3 or f/1.5) is varied, while the laser energy and pulse duration are fixed. Experimentally, the f/3 geometry produces approximately three times more MeV radiation than the f/1.5 geometry, despite its twofold lower nominal vacuum intensity. This result is based on the time-integrated radiation per unit solid angle, as measured along the diagnostic line of sight. Three-dimensional particle-in-cell simulations reproduce this trend when a modest (10s of μm) effective focal plane shift is introduced, demonstrating that relativistic laser–plasma coupling is highly sensitive to focal geometry in the presence of a preplasma. This behavior is consistent with differences in interaction length and effective intensity at the critical surface between the two configurations. The sensitivity of the tightly focused f/1.5 configuration ($z_R ≈$⁠ 5 μ m) reflects the combined influence of thermal lensing and an extended preplasma, while the f/3 geometry (⁠$z_R ≈$ 80 μ m) remains comparatively robust. These results demonstrate a breakdown of conventional intensity scaling and identify focusing geometry as a critical control parameter for MeV electron and x-ray generation at petawatt powers. Implications for laser–plasma-based radiographic facilities are also discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Computational analysis of interface-driven spin-orbit coupling in molecular adsorbates on transition metal dichalcogenides

Spin-orbit coupling (SOC) lifts molecular orbital degeneracy, enabling bilevel electronic platforms suitable for next-generation digital devices. However, common light-atom molecular feedstocks exhibit weak SOC due to the absence of heavy elements. To enhance SOC without synthesizing new materials, we leverage interfacial interactions between molecules and transition-element-based solid-state materials. This computational study investigates SOC splitting in metal-phthalocyanine adsorbed on transition metal dichalcogenides (TMDs) using density functional theory (DFT). The enhanced SOC splitting is attributed to strong orbital hybridization at the molecule-substrate interface. Specifically, Zn-phthalocyanine (ZnPC) on monolayer Mo⁢S 2 achieves a notable SOC splitting of ∼8 meV. Furthermore, when ZnPC forms self-assembled chains on Mo⁢S 2 , the splitting increases to ∼20 meV, driven by the formation of hybrid bands modulated by molecular periodicity. Furthermore, these findings highlight the role of interfacial and intermolecular interactions in inducing and enhancing SOC in surface-adsorbed molecules, providing a new strategy for molecular spintronic materials without complex synthetic efforts.

2-dimensional systems↗
DOE OSTI2024

Growth of Well-Defined Model Catalysts for Electrochemistry: From Surface Science Studies to Electrocatalytic CO2 Conversion

We combined ultrahigh vacuum (UHV) surface science techniques, electrochemical measurements, and computational modeling to investigate electrocatalytic systems that are crucial components of the carbon management effort, including oxygen evolution reactions (OER) and CO2 reduction reactions (CO2RR). Well-defined Model catalysts were grown on substrates in the UHV chamber and characterized with X-ray photoelectron spectroscopy (XPS) and scanning tunneling microscopy (STM). Selected model electrocatalysts were then tested in electrochemical cells to establish the structure-property relationships in OER and CO2RR. Our results showed that the edge sites of Fe2O3 grown on Au(111) were the most active toward OER and incorporation of Ni at the edge sites (NiFeOx) further boosted their OER activity. We also resolved the size-dependent electrocatalytic CO2-to-CO conversion of the Ag nanoparticle electrocatalysts with average particle diameter between 2 to 6 nm: smaller diameter (< 3 nm) particles favored H2 evolution reaction (HER) due to a high population of Ag edge sites, whereas larger diameter particles favored CO2RR as the population of Ag(100) surface sites grew. We further discovered that electronic interactions between small diameter Ag particles and highly defective carbon supports could break the size-dependent CO2RR selectivity, resulting in highly selective (CO Faradaic Efficiency > 90%) and active Ag nanoparticle electrocatalysts with sizes < 2 nm diameter.

Deng, Xingyi↗
DOE OSTI2025

Fostering a Guiding Multiscale Model for the Development of Advanced MgB 2 Hydrogen Storage Materials (Final Technical Report)

Project Goal and Objective. The demand for energy and for an upgraded energy infrastructure has steadily grown, as have the needs for energy independence and alternatives to our reliance on petroleum. Hydrogen is considered the most viable fuels for wide-scale implementation in the near future as it is less-polluting, non-toxic, and has more stored energy than petroleum. It is envisioned that hydrogen can eventually become the prime energy carrier, integrating the transportation, grid, and chemical sectors in a way that improves resiliency, diversifies feedstocks, and affords new economic opportunities. A key remaining challenge is the development materials with enhanced gravimetric and volumetric hydrogen storage capacities that offer a higher performance than compressed gas. These materials would eliminate the need for large-scale compression, thereby dramatically reducing the footprint and cost of gas storage. The high gravimetric and volumetric hydrogen capacities of complex hydrides has prompted an intensive investigation of the potential of this class of materials as hydrogen storage media over the past 25 years. Among the many complex hydrides that have been explored, magnesium borohydride, Mg(BH 4 ) 2 , has been found to possess the best combination of practical thermodynamic properties. These include a gravimetric H 2 density of 14.9 wt% H 2 and thermodynamics for the dehydrogenation of Mg(BH 4 ) 2 to MgB 2 (equation 1) (ΔH° = 39 kJ/mol H 2 , ΔS = 112 J/K mol H 2 ) which lie in the narrow window required Mg(BH 4 ) 2 $\Leftrightarrow$ MgB 2 + 4 H 2 (1) for reversibility under moderate pressure and temperature. However, overcoming the extremely slow kinetics of the reversible release of hydrogen by this material in the solid state is a daunting challenge. At temperatures greater than 400 °C, the borohydride releases up to 14 wt% hydrogen giving MgB 2 . We discovered that the direct re-hydrogenation of MgB 2 to Mg(BH 4 ) 2 can be accomplished under 950 bar H 2 at 400 °C. While this demonstrated that complete reversibility can be achieved, the conditions employed are far too extreme for commercial hydrogen storage applications. More recently, we found through US DOE funded research projects (EERE HyMARC and HySCOR), that hydrogen cycling, can be accomplish at much milder conditions upon modification of the borohydride or boride. Guided by these discoveries these discoveries, the objective of this research project was to obtain key information that will enable the development of a model of reversible hydrogenation of MgB 2 to Mg(BH 4 ) 2 . The ultimate goal of our efforts is to attain a model of this transformation that can be utilized to accelerate development further advanced materials. This project directly follows on discoveries that were made over the course of a US DOE, EERE HyMARC project that was focused on improvement of the hydrogen cycling kinetics of modified MgB 2 . We found that that mechanical milling with graphene results the desired, pronounced kinetic enhancement. The dramatic lowering of the conditions required for the hydrogenation of MgB 2 is a significant step towards overcoming its chemical inertness allowing its development as a practical onboard hydrogen storage material. However, the exact nature of the modification(s) of MgB 2 that is responsible for its activation towards hydrogenation is completely unknown. This situation is not unique, as efforts to develop hydrogen storage materials typically have a narrow focus rather than a comprehensive approach that takes atomic level bonding and structure; molecular dynamics; long range, nano- and mesoscale-structure and their interconnection all into account. The goal of this project was the development of a comprehensive, multi-scale computational model of reversible hydrogenation of MgB 2 to Mg(BH 4 ) 2 that can be utilized for development of higher performance versions of the modified material. Development of the model requires determination of: 1) the bulk, nano-scale, and meso-scale structural changes occurring at elevated pressure following mechano-chemical modification of MgB 2 ; 2) the reaction pathway of the reversible hydrogenation of MgB 2 to Mg(BH 4 ) 2 ; 3) the effect of elevated pressure and mechano-chemical modification on the chemical reaction pathways; 4) the interactions at solid-gas interfaces; and particle surfaces; and 5) the kinetics and thermodynamic parameters associated with each step of the hydrogenation reaction pathway. This investigation required advanced techniques as preliminary, standard XRD, 11 B NMR, and FTIR analysis showed no signs of material modification. In order to gain this level of understanding of modified MgB 2 , required the teaming of a diverse group of experts and state-of-the art experimental capabilities at the University of Hawaii at Manoa (UHM) and collaborating National Laboratories: Craig Jensen , Department of Chemistry (PI and Project Director), solid state, solution, and high pressure NMR spectroscopy; solid-state synthesis; and high pressure hydrogenation (collaboration with SNL); Godwin Severa , Hawaii Natural Energy Institute (co-PI) calorimetry; infrared and Raman spectroscopy (collaboration with NREL); Dera , high pressure X-ray diffraction including in situ experiments (collaboration with ANL); Hope Ishii , Hawaii Institute of Geophysics electron microscopy investigations (collaboration with LBNL); and Joe Brown , Mechanical Engineering , material electronic structure and electric field effects.

08 HYDROGEN↗
DOE OSTI2024

Elucidation of Ce/Zr ratio effects on the physical properties and catalytic performance of CuO x /Ce y Zr 1− y O 2 catalysts

Although cerium oxide (CeO 2 ) is widely used as a catalyst support, its limited defect sites and surface oxygen vacancy/mobility should be improved. The incorporation of zirconium (Zr) in the cerium (Ce) lattice is shown to increase the number of oxygen vacancies and improve catalytic activity. Using a fixed surface density (SD) of copper (∼2.3 Cu atoms per nm 2 ) as a surface species, the role of the support (Ce y Zr 1−y O 2 (y = 1.0, 0.9, 0.6, 0.5, and 0.0)) and defect site effects in the CO oxidation reaction was investigated. Spectroscopic (e.g., Raman, XRD, XPS) and microscopic (e.g., SEM-EDX, HR-TEM) characterization techniques were applied to evaluate the defect sites, crystallite size, lattice parameters, chemical composition, oxidation states of elements and microstructure of the catalysts. Here, the CO oxidation reaction with varied CO : O 2 ratios (1 : 5, 1 : 1, and 1 : 0.5 (stoichiometric)) was used as a model reaction to describe the relationship between the structure and the catalytic performance of each catalyst. Based on the characterization results of Ce y Zr 1−y O 2 materials, the addition of Zr causes physical and chemical changes to the overall material. The inclusion of Zr into the structure of CeO 2 decreased the overall lattice parameter of the catalyst and increased the number of defect sites. The prepared catalysts were able to reach complete CO conversion (∼100%) at low temperature conditions (<200 °C), each showing varied reaction activity. The difference in CO oxidation activity was then analyzed and related to the structure, wherein Cu loading, surface oxygen vacancies, reduction–oxidation ability, CuO x –support interaction and oxygen mobility in the catalyst were the crucial descriptors.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Multicationic interactions mitigating lattice strain in sodium layered cathodes

Transition-metal (TM) layered oxides have emerged as the primary cathode choice for sodium-ion batteries (SIBs) due to their high energy density and sustainable chemistry using non-critical elements. However, their anisotropic lattice strain and stress accumulation during (de)sodiation lead to severe structural degradation, yet an intrinsic strain-depressant approach remains elusive. Herein, we propose entropy regulation with zero Li/Co usage to mitigate harmful lattice displacements and enhance the electrochemical performance of sodium layered cathodes. Our findings demonstrate that high entropy design effectively inhibits TMO 6 octahedra distortions upon cycling, as evidenced by hard X-ray absorption spectroscopy, greatly reducing near-surface structural deconstruction and interface side reactions. Furthermore, multicationic interactions driven by configurational entropy thermodynamically mitigate the formation of oxygen defects and strengthen ligand-to-metal coordination. The complementarity inherent in charge compensation within complex systems is unveiled and the restrained lattice parameters deviations without interior volume residuals are successfully achieved. As a result, the multicationic cathode exhibits improved cycling stability and Na + diffusion kinetics in both half and full cells. The cathode chemistries outlined here broaden the prospects for lattice engineering to alleviate bulk fatigue and open up the possibility to develop an economically viable layered oxides with long durability.

Wang, Haoji [Central South University, Changsha (C↗
DOE OSTI2025

Rotational excitation and de-excitation of magnesium mono-sulphide (MgS) by He collisions

ABSTRACT Magnesium mono-sulphide (MgS) plays a crucial role in astrochemical processes, particularly in the interstellar medium (ISM), where metal-sulphur chemistry influences molecular formation and evolution. This work presents a detailed study of the rotational excitation and de-excitation of MgS through collisions with helium (He) atoms, the second most abundant species in the ISM after hydrogen, which includes both atomic (H) and molecular forms (H2). The focus on MgS–He collisions arises from He's high abundance, chemical inertness, and simpler electronic structure, which make it well suited for quantum scattering calculations. These characteristics establish He as an ideal candidate for initial studies, providing fundamental data for future investigations involving H2. The study uses quantum scattering methods to calculate the collisional rate coefficients over a broad temperature range. These rates are critical for interpreting observational data on MgS and predicting its abundance in space. The interaction potential between MgS and He is calculated using the rigid rotor approximation and the Jacobi coordinate system, employing the CCSD(T)-F12a/aug-cc-pVTZ method for accurate two-dimensional potential energy surface. The study explores the anisotropic nature of the MgS–He interaction, which favours odd Δj rotational transitions at low collision energies. The inelastic cross-sections for rotational transitions involving up to 16 rotational levels of MgS were computed up to 1000 cm−1, enabling the calculation of rate coefficients up to 150 K for Δj = ±1, ±2, and ± 3 rotational transitions. The results show that Δj = 1 transitions dominate at low temperatures, while Δj = 2 transitions become more significant at higher temperatures. This study provides valuable data for interpreting future astrophysical observations of MgS. The findings also propose new rotational transitions for MgS detection in space, enhancing our ability to track and study this molecule in various cosmic environments.

Hendaoui, Hamza (ORCID:0000000218641872)↗
DOE OSTI2025

Influence of Lake Ice Biases in Reanalysis Data on Downscaled Climate Simulations over the Great Lakes Region

This data package contains observation-based and model-simulated datasets (all provided in NetCDF format) for evaluating how wintertime lake-ice representation affects regional weather and climate over the Laurentian Great Lakes (freshwater lake ecosystem) during the high–ice-cover winter of 2009. The observational component includes: (1) Stage IV gridded precipitation at 4 km, hourly resolution for January–February 2009 over the Great Lakes region (radar–gauge multisensor precipitation analyses); (2) Great Lakes Surface Environmental Analysis (GLSEA) satellite-derived lake-ice coverage at 1.3 km, daily resolution for the 2009 winter months, providing ice coverage over Lakes Superior, Michigan, Huron, Erie, and Ontario; and (3) in situ measurements at the Standard Rock site on Lake Superior from the Great Lakes Evaporation Network (GLEN) at hourly resolution, including near-surface atmospheric variables and sensible and latent heat fluxes (air–lake exchange) at a fixed point location. The modeling component provides corresponding fields from two simulations, both archived at 4 km, hourly resolution: a standalone Weather Research Forecasting model (WRF) run driven by the European Centre for Medium-Range Weather Forecasts (ECMWF) Reanalysis 5 (ERA5), and a two-way coupled model using WRF and the Finite Volume Community Ocean Model (WRF-FVCOM, a 3-D hydrodynamic lake model). These outputs include variables relevant to air–lake interaction and lake-effect processes (e.g., near-surface temperature, humidity, wind, precipitation, and surface turbulent fluxes), enabling direct comparison with the observational datasets. Users can analyze and visualize these NetCDF files with common tools such as Python (e.g., xarray, netCDF4, numpy, pandas), NCO/CDO, Panoply, or ncview; NetCDF variables can also be converted to other formats (e.g., CSV, GeoTIFF) using these utilities.

EARTH SCIENCE > ATMOSPHERE > ATMOSPHERIC TEMPERATU↗
DOE OSTI2024

Sulfonated polybenzimidazole membrane with graphene oxide additive for 2,3-butanediol/water separation: A molecular simulation

Membrane separation for 2,3-butanediol (2,3-BDO) recovery from fermentation broth is highly valued for sustainable and renewable processes, but it requires efficient membrane materials. Here, this work evaluates the sulfonated polybenzimidazole (sPBI) and its graphene oxide (GO) doped composite membrane for separating 2,3-BDO and water via atomistic simulations. Density functional theory calculations are applied to identify various forms of sPBI structures and quantify their binding interactions with 2,3-BDO and water. Classical molecular dynamic simulations are used to evaluate the structural changes, diffusivity, and selectivity of 2,3-BDO and water in different sPBI models, GO surfaces, and GO-doped sPBI composite models. Our results suggest that sPBI slightly increases the crystallinity of the membrane structures, enhances the adsorption strength for both 2,3-BDO and water, and improves the water/2,3-BDO selectivity by 2–3 times. The GO surfaces display a maximum selectivity at a surface coverage of 0.1–0.15 for both hydroxyl and epoxy surface groups. The addition of GO flakes to sPBI creates new interaction sites for 2,3-BDO and water at the interface of sPBI and GO, and the water/2,3-BDO selectivity of GO-doped sPBI models is further increased up to 3 times. This work illustrates how the integrated addition of sPBI and GO flakes offers a promising approach to selective separation of 2,3-BDO and water, providing theoretical guidance for polybenzimidazole-based membranes in the potential application of 2,3-BDO recovery.

2,3-butanediol↗