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At least 1,279 records · Page 71

Reagent-Triggered Isomerization of Fluxional Cluster Catalyst via Dynamic Coupling

Metallic cluster catalysts have many thermodynamically accessible isomers with diverse active sites and low reaction barriers, and lately a strong hypothesis emerged that the many catalyst states collectively drive the catalysis. Furthermore, it remained a hypothesis that catalyst isomerization is actually kinetically feasible under the current reaction conditions. Using high-temperature dynamics simulations and sampling, a range of orientations, and vibrational energy distributions, we probe how thermal effects and molecular events affect cluster catalyst dynamics. We show that even such a delicate affair as the dissociation or scattering of a methane molecule on the heavy and thus slow Pt 13 cluster triggers substantial isomerization of the catalyst, far beyond thermal at 700 K. A kinetic coupling between the methane activity and cluster catalyst dynamics is observed. In return, the thermal dynamics of the cluster affects the methane reaction and scattering probabilities. Hence, molecular events at the surfaces of fluxional cluster catalysts should facilitate the population of an ensemble of catalyst states under the current reaction conditions, with implications for available active sites, reaction mechanisms, and apparent rates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Nanoscale mapping of hydrogen evolution on metallic and semiconducting MoS 2 nanosheets

Hydrogen evolution reaction (HER) on molybdenum disulfide (MoS 2 ) nanosheets is enhanced for the metallic (1T) phase relative to the thermodynamically stable semiconducting (2H) phase. To measure this difference, we employ scanning electrochemical microscopy (SECM) for high-resolution mapping (<20 nm spatial resolution) of surface reactivity for mixed-phase and pure 2H-only MoS 2 nanosheets. For mixed-phase MoS 2 nanosheets, we find major differences in reactivity of the two phases for electron transfer involving ferrocenemethanol, allowing us to locate 1T and 2H regions and directly map the corresponding HER activity. In our measurements, we find that HER is immeasurably slow on the 2H basal plane and much faster on edges, whereas 1T portions are highly reactive across the entire portion. We also use scanning transmission electron microscopy-electron energy loss spectroscopy and scanning Kelvin probe microscopy to corroborate the phase domains and local workfunctions (surface potentials) within the MoS 2 nanosheets; the mixed-phase MoS 2 has a shallower workfunction compared to 2H MoS 2 , which could enable a greater driving force for H 2 generation. As a result, this powerful combination of techniques for spatially mapping surface reactivity and correlated phase domains should be applicable to a broad range of materials for HER and other catalysis reactions.

36 MATERIALS SCIENCE↗

Parallel electric fields are inefficient drivers of energetic electrons in magnetic reconnection

We present two-dimensional kinetic simulations, with a broad range of initial guide fields, which isolate the role of parallel electric fields (E- ∥ ) in energetic electron production during collisionless magnetic reconnection. In the strong guide field regime, E- ∥ drives essentially all of the electron energy gains, yet fails to generate an energetic component. Here, we suggest that this is due to the weak energy scaling of particle acceleration from E- ∥ compared to that of a Fermi-type mechanism responsible for energetic electron production in the weak guide-field regime. Lastly, this result has important implications for energetic electron production in astrophysical systems and reconnection-driven dissipation in turbulence.

43 PARTICLE ACCELERATORS↗

High-power tunable laser driven THz generation in corrugated plasma waveguides

The excitation of Terahertz (THz) radiation by the interaction of an ultrashort laser pulse with the modes of a miniature corrugated plasma waveguide is considered. Here, the axially corrugated waveguide supports the electromagnetic modes with appropriate polarization and subluminal phase velocities that can be phase matched to the ponderomotive potential associated with the laser pulse, making significant THz generation possible. This process is studied via full format Particle-in-Cell simulations that, for the first time, model the nonlinear dynamics of the plasma and the self-consistent evolution of the laser pulse in the case where the laser pulse energy is entirely depleted. It is found that the generated THz is characterized by lateral emission from the channel, with a spectrum that may be narrow or broad depending on the laser intensity. A range of realistic laser pulse and plasma parameters is considered with the goal of maximizing the conversion efficiency of optical energy to THz radiation. As an example, a fixed drive pulse (0.55 J) with a spot size of 15 μm and a duration of 15 fs produces a THz radiation of 37.8 mJ of in a 1.5 cm corrugated plasma waveguide with an on axis average density of 1.4 × 10 18 cm –3 .

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Investigations of protostellar outflow launching and gas entrainment: Hydrodynamic simulations and molecular emission

We investigate protostellar outflow evolution, gas entrainment, and star formation efficiency using radiation-hydrodynamic simulations of isolated, turbulent low-mass cores. We adopt an X-wind launching model, in which the outflow rate is coupled to the instantaneous protostellar accretion rate and evolution. We vary the outflow collimation angle from θ = 0.01-0.1 and find that even well-collimated outflows effectively sweep up and entrain significant core mass. The Stage 0 lifetime ranges from 0.14-0.19 Myr, which is similar to the observed Class 0 lifetime. The star formation efficiency of the cores spans 0.41-0.51. In all cases, the outflows drive strong turbulence in the surrounding material. Although the initial core turbulence is purely solenoidal by construction, the simulations converge to approximate equipartition between solenoidal and compressive motions due to a combination of outflow driving and collapse. When compared to simulation of a cluster of protostars, which is not gravitationally centrally condensed, we find that the outflows drive motions that are mainly solenoidal. The final turbulent velocity dispersion is about twice the initial value of the cores, indicating that an individual outflow is easily able to replenish turbulent motions on sub-parsec scales. We post-process the simulations to produce synthetic molecular line emission maps of {sup 12}CO, {sup 13}CO, and C{sup 18}O and evaluate how well these tracers reproduce the underlying mass and velocity structure.

79 ASTRONOMY AND ASTROPHYSICS↗

Astrometry and spatio-kinematics of H{sub 2}O masers in the massive star-forming region NGC 6334I(North) with VERA

We measured the trigonometric parallax of an H{sub 2}O maser source associated with the massive star-forming region NGC 6334I(North), hereafter as NGC 6334I(N), with the VLBI Exploration of Radio Astrometry. The derived annual parallax is 0.789 ± 0.161 mas, corresponding to a distance of 1.26{sub −0.21}{sup +0.33} kpc. Using the new distance, we recalculated the physical parameters (masses and luminosities) of the dust continuum cores in the region, and the revised parameters are only ∼50% of their originally reported values. We also traced 23 relative proper motions of the H{sub 2}O masers associated with SMA1 (central millimeter source in the region) between epochs, which exhibit an average amplitude of maser proper motion of ∼2.03 mas yr{sup –1} (∼12.22 km s{sup –1}), tracing a bipolar outflow. The bipolar outflow structure extends through ∼600 mas (∼720 AU), with a dynamical timescale of ∼295 yr. Using an expanding flow model, we derived the most plausible dynamical center of the outflow, pointing to SMA1b (1.3 cm and 7 mm continuum source) as the outflow driving source. Based on our results and other existing parallax results, we derive the pitch angles of the Sagittarius arm as 6.°2 ± 5.°4 along the Galactic longitude range of ∼0.°7 – ∼40.°1 assuming a perfect logarithmic spiral. We derived the peculiar motion of NGC 6334I(N) to be –4 ± 1 km s{sup –1} toward the Galactic center, 8 ± 2 km s{sup –1} in the direction of the Galactic rotation, and 25 ± 2 km s{sup –1} toward the Galactic north pole.

79 ASTRONOMY AND ASTROPHYSICS↗

Divergent selection and climate adaptation fuel genomic differentiation between sister species of Sphagnum (peat moss)

Abstract Background and Aims New plant species can evolve through the reinforcement of reproductive isolation via local adaptation along habitat gradients. Peat mosses (Sphagnaceae) are an emerging model system for the study of evolutionary genomics and have well-documented niche differentiation among species. Recent molecular studies have demonstrated that the globally distributed species Sphagnum magellanicum is a complex of morphologically cryptic lineages that are phylogenetically and ecologically distinct. Here, we describe the architecture of genomic differentiation between two sister species in this complex known from eastern North America: the northern S. diabolicum and the largely southern S. magniae. Methods We sampled plant populations from across a latitudinal gradient in eastern North America and performed whole genome and restriction-site associated DNA sequencing. These sequencing data were then analyzed computationally. Key Results Using sliding-window population genetic analyses we find that differentiation is concentrated within ‘islands’ of the genome spanning up to 400 kb that are characterized by elevated genetic divergence, suppressed recombination, reduced nucleotide diversity and increased rates of non-synonymous substitution. Sequence variants that are significantly associated with genetic structure and bioclimatic variables occur within genes that have functional enrichment for biological processes including abiotic stress response, photoperiodism and hormone-mediated signalling. Demographic modelling demonstrates that these two species diverged no more than 225 000 generations ago with secondary contact occurring where their ranges overlap. Conclusions We suggest that this heterogeneity of genomic differentiation is a result of linked selection and reflects the role of local adaptation to contrasting climatic zones in driving speciation. This research provides insight into the process of speciation in a group of ecologically important plants and strengthens our predictive understanding of how plant populations will respond as Earth’s climate rapidly changes.

58 GEOSCIENCES↗

The variability structure function of the highest luminosity quasars on short time-scales

ABSTRACT The stochastic photometric variability of quasars is known to follow a random-walk phenomenology on emission time-scales of months to years. Some high-cadence rest-frame optical monitoring in the past has hinted at a suppression of variability amplitudes on shorter time-scales of a few days or weeks, opening the question of what drives the suppression and how it might scale with quasar properties. Here, we study a few thousand of the highest luminosity quasars in the sky, mostly in the luminosity range of $L_{\rm bol}$$=[46.4, 47.3]$ and redshift range of $z=[0.7, 2.4]$. We use a data set from the NASA/Asteroid Terrestrial-impact Last Alert System facility with nightly cadence, weather permitting, which has been used before to quantify strong regularity in longer term rest-frame-UV variability. As we focus on a careful treatment of short time-scales across the sample, we find that a linear function is sufficient to describe the UV variability structure function. Although the result can not rule out the existence of breaks in some groups completely, a simpler model is usually favoured under this circumstance. In conclusion, the data are consistent with a single-slope random walk across rest-frame time-scales of $\Delta t=[10, 250]$ d.

Tang, Ji-Jia (ORCID:0000000218600886)↗

Privacy Preservation from High-Performance Computing to Autonomous Science [Industrial and Governmental Activities]

High-Performance Computing (HPC) and Leadership-Class Supercomputing are driving forces behind scientific advancements, enabling researchers to tackle complex challenges in physics, chemistry, biology, and engineering. These systems power vast simulations and data analyses, fueling discoveries in fields ranging from materials science to climate modeling. However, their use often involves processing sensitive data—such as proprietary industry simulations, biomedical records, and national security computations—posing significant privacy concerns. In conclusion, this issue is amplified in collaborative environments like Department of Energy (DOE) user facilities, where HPC resources are shared across institutions to foster innovation.

Kotevska, Olivera [Oak Ridge National Laboratory (↗

Influence of Vane Trailing Edge Flow on the Formation of Cavity Cells and Rim Sealing

Abstract Hot gas ingestion into the turbine rim seal cavity is an important concern for engine designers. To prevent ingestion, rim seals use high-pressure purge flow; however, the penalty is that excessive use of the purge flow decreases engine thermal efficiency. In this paper, a one-stage turbine operating at engine-representative conditions was used to study the effect of steady and time-resolved under-platform cavity temperatures and pressures across a range of coolant flowrates in the presence of vane trailing edge (VTE) flow. This study correlates time-resolved pressure with time-resolved temperature to identify primary frequencies driving ingestion. At certain flowrates, the time-resolved pressures are out of phase with the temperatures, indicating ingestion. Measurements from high-frequency response pressure sensors in the rim seal and vane platform were also used to determine rotational speed and quantity of large-scale structures (cells). In a parallel effort, a computational model using Unsteady Reynolds-averaged Navier–Stokes (URANS) was applied to determine swirl ratio in the rim seal cavity and time-resolved rim sealing effectiveness. The experimental results confirm that at low purge flowrates, the VTE flow influences the unsteady flow field by decreasing pressure unsteadiness in the rim seal cavity. Results show an increase in purge flow increases the number of unsteady large-scale structures in the rim seal and decreases their rotational speed. However, VTE flow was shown to not significantly change the cell speed and count in the rim seal. Simulations point to the importance of the large-scale cell structures in influencing rim sealing unsteadiness, which is not captured in current rim sealing predictive models.

Engineering↗

Bacterial nitrite production oxidizes Fe(II) bioremediating acidic abandoned coal mine drainage

Passive remediation systems (PRSs) treating either acidic or neutral abandoned coal mine drainage (AMD) are colonized by bacteria that can bioremediate iron (Fe) through chemical cycling. Due to the low pH in acidic AMD, iron oxidation from soluble Fe(II) to precipitated Fe(III) is mainly directed by microbial oxidation. Less well described are biotic reactions that lead to iron remediation through abiotic secondary reactions. We describe here iron oxidation in acidic AMD that is mediated by the bacterial reduction of nitrate to nitrite followed by the geochemical oxidation of Fe(II). Within an acidic PRS, 4,560 bacteria cultured from the microbial community were screened for their ability to oxidize iron and to perform nitrate-dependent iron oxidation (NDFO). Iron oxidation in the culturable community was observed in every pond of the system, ranging from 2.1% to 11.4%, and NDFO was observed in every pond, ranging from 1.4% to 6.0% of the culturable bacteria. Five NDFO isolates were purified and identified as Paraburkholderia spp. One of our isolates, Paraburkholderia sp. AV18 was shown to drive NDFO through the bacterial production of nitrite that in turn chemically oxidizes Fe(II) (nitrate reduction-iron oxidation; NRIO). AV18 expressed nitrate reductase, napA, concurrent to nitrite production. Burkholderiales are found by 16S rRNA gene sequencing in every pond of the PRS. The frequency of NDFO metabolism in the culturable microbial community and abundance of Burkholderiales in the PRS suggest nitrite producers contribute to the bioremediation of iron in acidic AMD and may be an unharnessed opportunity to increase iron bioremediation in acidic conditions.

(NDFO)↗

Deep learning for electron and scanning probe microscopy: From materials design to atomic fabrication

Machine learning and artificial intelligence (ML/AI) are rapidly becoming an indispensable part of physics research, with applications ranging from theory and materials prediction to high-throughput data analysis. In parallel, the recent successes in applying ML/AI methods for autonomous systems from robotics through self-driving cars to organic and inorganic synthesis are generating enthusiasm for the potential of these techniques to enable automated and autonomous experiment in imaging. Here, we discuss recent progress in application of machine learning methods in scanning transmission electron microscopy and scanning probe microscopy, from applications such as data compression and exploratory data analysis to physics learning to atomic fabrication.

36 MATERIALS SCIENCE↗

Fuel Spray Mixing and Wall Interaction

All future high-efficiency engines will have fuel directly sprayed into the engine cylinder. Engine developers agree that a major barrier to the rapid development and design of these high-efficiency, clean engines is the lack of accurate fuel spray computational fluid dynamics (CFD) models. The spray injection process largely determines the fuel–air mixture processes in the engine, which subsequently drive combustion and emissions in both direct-injection gasoline and diesel systems, particularly at cold-start conditions when aftertreatment is ineffective. Engines must be tolerant to a range of fuels, and there must be an understanding of how specific fuel properties affect the spray mixing and evaporation processes to intentionally create better fuels and better injectors. More predictive spray combustion models will enable rapid design and optimization of future high-efficiency engines, providing more affordable vehicles and saving fuel.

33 ADVANCED PROPULSION SYSTEMS↗

Structural complexity and primary production resistance are coupled in a temperate forest

The capacity of forests to resist structural change and retain material legacies–the biotic and abiotic resources that persist through disturbance–is crucial to sustaining ecosystem function after disturbance. However, the role of forest structure as both a material legacy and feature supporting carbon (C) cycling stability following disturbance has not been widely investigated. We used a large-scale disturbance manipulation to ask whether legacies of lidar-derived canopy structures drive 3-year primary production responses to disturbance. As part of the Forest Resilience Threshold Experiment (FoRTE) in northern Michigan, USA we simulated phloem-disrupting disturbances producing a range of severities and affecting canopy trees of different sizes. We quantified the legacies of forest structure using two approaches: one measuring the change in structure and primary production from pre-to post-disturbance and the second estimating resistance as log transformed ratios of control and treatment values. We found that total aboveground wood net primary production (ANPP w ) was similar across disturbance severities as legacy trees rapidly increased rates of primary production. Experiment-wide, the disturbance had limited effects on change in mean structural complexity values; however, high variance underscored large differences in the magnitude and direction of complexity's response at the plot-scale. Plot-scale structural complexity, but not vegetation area index (VAI), resistance strongly predicted ANPP w resistance while temporal VAI and structural complexity changes did not. We conclude that the presence of material legacies in the form of forest structure may affect primary production stability following disturbance and that how legacies are quantified may affect the interpretation of disturbance response.

lidar—remote sensing↗

THE FORMATION OF THE PRIMITIVE STAR SDSS J102915+172927: EFFECT OF THE DUST MASS AND THE GRAIN-SIZE DISTRIBUTION

Understanding the formation of the extremely metal-poor star SDSS J102915+172927 is of fundamental importance to improve our knowledge on the transition between the first and second generation of stars in the universe. In this paper, we perform three-dimensional cosmological hydrodynamical simulations of dust-enriched halos during the early stages of the collapse process including a detailed treatment of the dust physics. We employ the astrochemistry package krome coupled with the hydrodynamical code enzo assuming grain-size distributions produced by the explosion of core-collapse supernovae (SNe) of 20 and 35 M {sub ⊙} primordial stars, which are suitable to reproduce the chemical pattern of the SDSS J102915+172927 star. We find that the dust mass yield produced from Population III SNe explosions is the most important factor that drives the thermal evolution and the dynamical properties of the halos. Hence, for the specific distributions relevant in this context, the composition, the dust optical properties, and the size range have only minor effects on the results due to similar cooling functions. We also show that the critical dust mass to enable fragmentation provided by semi-analytical models should be revised, as we obtain values one order of magnitude larger. This determines the transition from disk fragmentation to a more filamentary fragmentation mode, and suggests that likely more than one single SN event or efficient dust growth should be invoked to get such high dust content.

79 ASTRONOMY AND ASTROPHYSICS↗

The Environments of Green Pea Galaxies. I. The KISS Sample

We present environmental analyses for 13 KPNO International Spectroscopic Survey Green Pea (GP) galaxies. These galaxies were discovered via their strong [O ιιι] emission in the redshift range 0.29 < z < 0.42, and they are undergoing a major burst of star formation. A primary goal of this study is to understand what role the environment plays in driving the current star formation activity. By studying the environments around these extreme star-forming galaxies, we can learn more about what triggers their star formation processes and how they fit into the narrative of galaxy evolution. Using the Hydra multifiber spectrograph on the WIYN 3.5 m telescope, we mapped out the galaxy distribution around each of the GPs (out to ~15 Mpc at the redshifts of the targets). Using three density analysis methodologies chosen for their compatibility with the geometry of our redshift survey, we categorized the galaxian densities of the GPs into different density regimes. We find that the GPs in our sample tend to be located in low-density environments. We find no correlation between the density and the SFRs seen in the GPs. We conclude that the environments the GPs are found in are likely not the driving factor behind their extreme star formation activity.

79 ASTRONOMY AND ASTROPHYSICS↗

Development of a Hybrid RANS/LES Method for Turbulent Mixing Layers

Significant research has been underway for several years in NASA Glenn Research Center's nozzle branch to develop advanced computational methods for simulating turbulent flows in exhaust nozzles. The primary efforts of this research have concentrated on improving our ability to calculate the turbulent mixing layers that dominate flows both in the exhaust systems of modern-day aircraft and in those of hypersonic vehicles under development. As part of these efforts, a hybrid numerical method was recently developed to simulate such turbulent mixing layers. The method developed here is intended for configurations in which a dominant structural feature provides an unsteady mechanism to drive the turbulent development in the mixing layer. Interest in Large Eddy Simulation (LES) methods have increased in recent years, but applying an LES method to calculate the wide range of turbulent scales from small eddies in the wall-bounded regions to large eddies in the mixing region is not yet possible with current computers. As a result, the hybrid method developed here uses a Reynolds-averaged Navier-Stokes (RANS) procedure to calculate wall-bounded regions entering a mixing section and uses a LES procedure to calculate the mixing-dominated regions. A numerical technique was developed to enable the use of the hybrid RANS-LES method on stretched, non-Cartesian grids. With this technique, closure for the RANS equations is obtained by using the Cebeci-Smith algebraic turbulence model in conjunction with the wall-function approach of Ota and Goldberg. The LES equations are closed using the Smagorinsky subgrid scale model. Although the function of the Cebeci-Smith model to replace all of the turbulent stresses is quite different from that of the Smagorinsky subgrid model, which only replaces the small subgrid turbulent stresses, both are eddy viscosity models and both are derived at least in part from mixing-length theory. The similar formulation of these two models enables the RANS and LES equations to be solved with a single solution scheme and computational grid. The hybrid RANS-LES method has been applied to a benchmark compressible mixing layer experiment in which two isolated supersonic streams, separated by a splitter plate, provide the flows to a constant-area mixing section. Although the configuration is largely two dimensional in nature, three-dimensional calculations were found to be necessary to enable disturbances to develop in three spatial directions and to transition to turbulence. The flow in the initial part of the mixing section consists of a periodic vortex shedding downstream of the splitter plate trailing edge. This organized vortex shedding then rapidly transitions to a turbulent structure, which is very similar to the flow development observed in the experiments. Although the qualitative nature of the large-scale turbulent development in the entire mixing section is captured well by the LES part of the current hybrid method, further efforts are planned to directly calculate a greater portion of the turbulence spectrum and to limit the subgrid scale modeling to only the very small scales. This will be accomplished by the use of higher accuracy solution schemes and more powerful computers, measured both in speed and memory capabilities.

Georgiadis, Nicholas J.↗

NASA’s and ESA’s Tracking Networks, A Decade of Strategic Partnership for Solar System Exploration

Planetary missions travel vast distances in the Solar System for valuable scientific exploration. Spacecraft return data to Earth via radio links that suffer power losses inversely proportional to the square of the distance, which forms a tremendous engineering challenge compounded by relatively low onboard transmitter power, typically 20 Watts at X-band (~8 GHz). Deep space missions are enabled only because leading space agencies invested in developing very large communications antennas as well as provided a sophisticated suite of tracking, telemetry and command standard services. NASA’s Deep Space Network and ESA’s ESTRACK network are distributed geographically to provide global coverage and utilize stations ranging in size from 34 meters to 70 meters in diameter. Over time, the expanding number of missions, increased requirements for redundancy during critical events as well as the drive for improved navigation accuracy via long-baseline interferometric techniques, increased the networks’ loading and strongly motivated collaboration between the two agencies. Ten years ago, NASA and ESA established a cross-support agreement in addition to multiple on-going mission-specific agreements to meet this need. This strategic partnership was enabled by the development of international inter-operability technical standards and compatible spectrum usage. Over recent years, many critical events were supported via these agreements and some scientific breakthroughs were enabled. A multi-nation tracking contention period envisioned in the near future will also benefit from this partnership. Due to its success over the last decade, the DSN-ESTRACK partnership is serving as a model for other agencies with deep space communication facilities and similar interest. This paper reviews the benefits and lessons learned from collaborative deep space exploration, especially via communications networks, and discusses the potential implementation of similar NASA agreements with other space agencies.

Costrell, Jim↗