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At least 955 records · Page 53

Ab initio simulations of liquid carbon monoxide at high pressure

Carbon monoxide occurs as a volatile species in the interiors of terrestrial planets, and as a disequilibrium atmospheric constituent in the giant planets. It plays an important role during the accretionary stages of planet formation reacting with gases to form compounds such as CH 4 and H 2 O. The structure of carbon monoxide is unknown over the majority of the temperature and pressure regime in giant planet interiors. Here we perform ab initio molecular dynamics simulations to characterize CO to 140 GPa and 5,000 K. Here we find that CO is stable as a molecular liquid at lower P-T conditions, as a polymeric liquid at higher P-T conditions found in ice giant interiors, and as a plasma at high-T.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Solvent control of charge transfer excited state relaxation pathways in [Fe(2,2'-bipyridine)(CN) 4 ] 2-

The excited state dynamics of solvated [Fe(bpy)(CN) 4 ] 2- , where bpy = 2,2'-bipyridine, show significant sensitivity to the solvent Lewis acidity. Using a combination of optical absorption and X-ray emission transient spectroscopies, we have previously shown that the metal to ligand charge transfer (MLCT) excited state of [Fe(bpy)(CN) 4 ] 2- has a 19 picosecond lifetime and no discernable contribution from metal centered (MC) states in weak Lewis acid solvents, such as dimethyl sulfoxide and acetonitrile. Here, in the present work, we use the same combination of spectroscopic techniques to measure the MLCT excited state relaxation dynamics of [Fe(bpy)(CN) 4 ] 2- in water, a strong Lewis acid solvent. The charge-transfer excited state is now found to decay in less than 100 femtoseconds, forming a quasi-stable metal centered excited state with a 13 picosecond lifetime. We find that this MC excited state has triplet ( 3 MC) character, unlike other reported six-coordinate Fe(II)-centered coordination compounds, which form MC quintet ( 5 MC) states. The solvent dependent changes in excited state non-radiative relaxation for [Fe(bpy)(CN) 4 ] 2- allows us to infer the influence of the solvent on the electronic structure of the complex. Lastly, the robust characterization of the dynamics and optical spectral signatures of the isolated 3 MC intermediate provides a strong foundation for identifying 3 MC intermediates in the electronic excited state relaxation mechanisms of similar Fe-centered systems being developed for solar applications.

14 SOLAR ENERGY↗

A dataset of 30 m annual vegetation phenology indicators (1985–2015) in urban areas of the conterminous United States

Medium-resolution satellite observations show great potential for characterizing seasonal and annual dynamics of vegetation phenology in urban domains from local to regional and global scales.However, most previous studies were conducted using coarse-resolution data,which are inadequate for characterizing the spatio-temporal dynamics of vegetation phenology in urban domains. In this study, we produced an annual vegetation phenology dataset in urban ecosystems for the conterminous United States (US), using all available Landsat images on the Google Earth Engine (GEE) platform. First, we characterized the long-term mean seasonal pattern of phenology indicators of the start of season (SOS) and the end of season (EOS), using a double logistic model. Then, we identified the annual variability of these two phenology indicators by measuring the difference of dates when the vegetation index in a specific year reaches the same magnitude as its long-term mean. The derived phenology indicators agree well with in situ observations from the PhenoCam network and Harvard Forest. Comparing with results derived from the moderate-resolution imaging spectro-radiometer (MODIS) data, our Landsat-derived phenology indicators can provide more spatial details. Also, we found the temporal trends of phenology indicators (e.g., SOS) derived from Landsat and MODIS are consistent overall, but the Landsat-derived results from 1985 offer a longer temporal span compared to MODIS from 2001 to present. In general, there is a spatially explicit pattern of phenology indicators from the north to the south in cities in the conterminous US, with an overall advanced SOS in the past 3 decades. The derived phenology product in the US urban domains at the national level is of great use for urban ecology studies for its medium spatial resolution (30 m) and long temporal span (30 years).

59 BASIC BIOLOGICAL SCIENCES↗

Role of excited state solvent fluctuations on time-dependent fluorescence Stokes shift

We explore the connection between the solvation dynamics of a chromophore upon photon excitation and equilibrium fluctuations of the solvent. Using molecular dynamics simulations, fluorescence Stokes shift for the tryptophan in Staphylococcus nuclease was examined using both nonequilibrium calculations and linear response theory. When the perturbed and unperturbed surfaces exhibit different solvent equilibrium fluctuations, the linear response approach on the former surface shows agreement with the nonequilibrium process. This agreement is excellent when the perturbed surface exhibits Gaussian statistics and qualitative in the case of an isomerization induced non-Gaussian statistics. However, the linear response theory on the unperturbed surface breaks down even in the presence of Gaussian fluctuations. Experiments also provide evidence of the connection between the excited state solvent fluctuations and the total fluorescence shift. These observations indicate that the equilibrium statistics on the excited state surface characterize the relaxation dynamics of the fluorescence Stokes shift. Our studies specifically analyze the Gaussian fluctuations of the solvent in the complex protein environment and further confirm the role of solvent fluctuations on the excited state surface. The results are consistent with previous investigations, found in the literature, of solutes dissolved in liquids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The CARMENES Search for Exoplanets Around M Dwarfs: Revisiting the GJ 581 Multi-Planetary System With New Doppler Measurements From CARMENES, HARPS, and HIRES

Context.GJ 581 is a nearby M dwarf known to host a packed multiple planet system composed of two super-Earths and a Neptune-mass planet. We present new orbital analyses of the GJ 581 system, utilizing recent radial velocity (RV) data obtained from the CARMENES spectrograph combined with newly reprocessed archival data from the HARPS and HIRES spectrographs. Aims.Our aim was to analyze the post-discovery spectroscopic data of GJ 581, which were obtained with CARMENES. In addition, we used publicly available HIRES and HARPS spectroscopic data to seek evidence of the known and disputed exoplanets in this system. We aimed to investigate the stellar activity of GJ 581 and update the planetary system’s orbital parameters using state-of-the-art numerical models and techniques. Methods.We performed a periodogram analysis of the available precise CARMENES, HIRES, and HARPS RVs and of stellar activity indicators. We conducted detailed orbital analyses by testing various orbital configurations consistent with the RV data. We studied the posterior probability distribution of the parameters fit to the data and we explored the long-term stability and overall orbital dynamics of the GJ 581 system. Results. We refined the orbital parameters of the GJ 581 system using the most precise and complete set of Doppler data available. Consistent with the existing literature, our analysis confirms that the system is unequivocally composed of only three planets detectable in the present data, dismissing the putative planet GJ 581 d as an artifact of stellar activity. Our N-body fit reveals that the system’s inclination is i=47.0+14.6−13.0deg, which implies that the planets could be up to 30% more massive than their previously reported minimum masses. Furthermore, we report that the GJ 581 system exhibits long-term stability, as indicated by the posterior probability distribution, characterized by secular dynamical interactions without the involvement of mean motion resonances.

Satellites↗

Time and frequency-domain identification and verification of BO-105 dynamic models

Mathematical models for the dynamics of the DLR BO 105 helicopter are extracted from flight test data using two different approaches: frequency-domain and time-domain identification. Both approaches are reviewed. Results from an extensive data consistency analysis are given. Identifications for 6 degrees of freedom (DOF) rigid body models are presented and compared in detail. The extracted models compare favorably and their prediction capability is demonstrated in verification results. Approaches to extend the 6 DOF models are addressed and first results are presented. System identification is broadly defined as the deduction of system characteristics from measured data. It provides the only possibility to extract both non-parametric (e.g., frequency responses) and parametric (e.g., state space matrices) aircraft models from flight test data and therefore gives a reliable characterization of the dynamics of the actually existing aircraft. Main applications of system identification are seen in areas where higher accuracies of the mathematical models are required: Simulation validation, control system design (in particular model-following control system design for in-flight simulation), and handling qualities.

Kaletka, Juergen↗

Time and frequency-domain identification and verification of BO-105 dynamic models

Mathematical models for the dynamics of the DLR BO 105 helicopter are extracted from flight test data using two different approaches: frequency-domain and time-domain identification. Both approaches are reviewed. Results from an extensive data consistency analysis are given. Identifications for 6 degrees of freedom (DOF) rigid body models are presented and compared in detail. The extracted models compare favorably and their prediction capability is demonstrated in verification results. Approaches to extend the 6 DOF models are addressed and first results are presented. System identification is broadly defined as the deduction of system characteristics from measured data. It provides the only possibility to extract both non-parametric (e.g., frequency responses) and parametric (e.g., state space matrices) aircraft models from flight test data and therefore gives a reliable characterization of the dynamics of the actually existing aircraft. Main applications of system identification are seen in areas where higher accuracies of the mathematical models are required: Simulation validation, control system design (in particular model-following control system design for in-flight simulation), and handling qualities.

Kaletka, Juergen↗

Dynamic STEM-EELS for single-atom and defect measurement during electron beam transformations

This study introduces the integration of dynamic computer vision–enabled imaging with electron energy loss spectroscopy (EELS) in scanning transmission electron microscopy (STEM). This approach involves real-time discovery and analysis of atomic structures as they form, allowing us to observe the evolution of material properties at the atomic level, capturing transient states traditional techniques often miss. Rapid object detection and action system enhances the efficiency and accuracy of STEM-EELS by autonomously identifying and targeting only areas of interest. This machine learning (ML)–based approach differs from classical ML in that it must be executed on the fly, not using static data. We apply this technology to V-doped MoS 2 , uncovering insights into defect formation and evolution under electron beam exposure. This approach opens uncharted avenues for exploring and characterizing materials in dynamic states, offering a pathway to increase our understanding of dynamic phenomena in materials under thermal, chemical, and beam stimuli.

47 OTHER INSTRUMENTATION↗

Nucleation of Dislocations in 3.9 nm Nanocrystals at High Pressure

As circuitry approaches single nanometer length scales, it has become important to predict the stability of single nanometer-sized metals. The behavior of metals at larger scales can be predicted based on the behavior of dislocations, but it is unclear if dislocations can form and be sustained at single nanometer dimensions. Here, we report the formation of dislocations within individual 3.9 nm Au nanocrystals under nonhydrostatic pressure in a diamond anvil cell. We used a combination of x-ray diffraction, optical absorbance spectroscopy, and molecular dynamics simulation to characterize the defects that are formed, which were found to be surface-nucleated partial dislocations. These results indicate that dislocations are still active at single nanometer length scales and can lead to permanent plasticity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Environmental Sources of Bacteria Differentially Influence Host-Associated Microbial Dynamics

ABSTRACT Host-associated microbial dynamics are influenced by dietary and immune factors, but how exogenous microbial exposure shapes host-microbe dynamics remains poorly characterized. To investigate this phenomenon, we characterized the skin, rectum, and respiratory tract-associated microbiota in four aquarium-housed dolphins daily over a period of 6 weeks, including administration of a probiotic during weeks 4 to 6. The environmental bacterial sources were also characterized, including the animals’ human handlers, the aquarium air and water, and the dolphins’ food supply. Continuous microbial exposure occurred between all sites, yet each environment maintained a characteristic microbiota, suggesting that the majority of exposure events do not result in colonization. Small changes in water physicochemistry had a significant but weak correlation with change in dolphin-associated bacterial richness but had no influence on phylogenetic diversity. Food and air microbiota were the richest and had the largest conditional influence on other microbiota in the absence of probiotics, but during probiotic administration, food alone had the largest influence on the stability of the dolphin microbiota. Our results suggest that respiratory tract and gastrointestinal epithelium interactions with air- and food-associated microbes had the biggest influence on host-microbiota dynamics, while other interactions, such as skin transmission, played only a minor role. Finally, direct oral stimulation with a foreign exogenous microbial source can have a profound effect on microbial stability. IMPORTANCE Furthermore, these results provide valuable insights into the ecological influence of exogenous microbial exposure, as well as laying the foundation for improving aquarium management practices. By comparing data for dolphins from aquaria that use natural versus artificial seawater, we demonstrate the potential influence of aquarium water disinfection procedures on dolphin microbial dynamics.

59 BASIC BIOLOGICAL SCIENCES↗

Local Dynamics in Liquids and Glassy Materials

Atomic dynamics in strongly disordered matter, such as liquids and glasses, is characterized by correlated local dynamics. The conventional descriptions of atomic dynamics in condensed matter in terms of phonons and diffusion are inadequate for their dynamics, and instead we have to describe the dynamics in terms of spatial and temporal atomic correlations. Experimentally this means that it is insufficient to describe the dynamics through the dispersion of collective excitations in the dynamic structure factor, S(Q,E), where Q and E are the momentum and energy exchanges in scattering. As an alternative, herein we propose a real-space description in terms of the dynamic pair-density function (DyPDF) and the Van Hove function (VHF), and discuss recent results on relaxor ferroelectrics and superfluid 4 He measured by inelastic neutron scattering and water by inelastic x-ray scattering. As the subjects of research in condensed matter physics and materials science turn to more complex materials, the real-space approach is likely to become the mainstream method of research in atomic dynamics.

36 MATERIALS SCIENCE↗

Out-Life Characteristics of IM7/977-3 Composites

The capability to manufacture large structures leads to weight savings and reduced risk relative to joining smaller components. However, manufacture of increasingly large composite components is pushing the out-time limits of epoxy/ carbon fiber prepreg. IM7/977-3 is an autoclave processable prepreg material, commonly used in aerospace structures. The out-time limit is reported as 30 days by the manufacturer. The purpose of this work was to evaluate the material processability and composite properties of 977-3 resin and IM7/977-3 prepreg that had been aged at room temperature for up to 60 days. The effects of room temperature aging on the thermal and visco-elastic properties of the materials were investigated. Neat resin was evaluated by differential scanning calorimetry to characterize thermal properties and change in activation energy of cure. Neat resin was also evaluated by rheometry to characterize its processability in composite fabrication. IM7/977-3 prepreg was evaluated by dynamic mechanical analysis to characterize the curing behavior. Prepreg tack was also evaluated over 60 days. The overall test results suggested that IM7/977-3 was a robust material that offered quality laminates throughout this aging process when processed by autoclave.

Miller, Sandi G.↗

Diagnosing the Causes and Severity of One-sided Message Contention

Two trends suggest network contention for one-sided messages is poised to become a performance problem that concerns application developers: an increased interest in one-sided programming models and a rising ratio of hardware threads to network injection bandwidth. Unfortunately, it is difficult to reason about network contention and one-sided messages because one-sided tasks can either decrease or increase contention. We present effective and portable techniques for diagnosing the causes and severity of one-sided message contention. To detect that a message is affected by contention, we maintain statistics representing instantaneous (non-local) network resource demand. Using lightweight measurement and modeling, we identify the portion of a message's latency that is due to contention and whether contention occurs at the initiator or target. We attribute these metrics to program statements in their full static and dynamic context. We characterize contention for an important computational chemistry benchmark on InfiniBand, Cray Aries, and IBM Blue Gene/Q interconnects. We pinpoint the sources of contention, estimate their severity, and show that when message delivery time deviates from an ideal model, there are other messages contending for the same network links. With a small change to the benchmark, we reduce contention up to 50% and improve total runtime as much as 20%.

Network Contention, Performance Analysis, Dynamic ↗

Ultrafast two-photon fluorescence imaging of cerebral blood circulation in the mouse brain in vivo

Characterizing blood flow dynamics in vivo is critical to understanding the function of the vascular network under physiological and pathological conditions. Existing methods for hemodynamic imaging have insufficient spatial and temporal resolution to monitor blood flow at the cellular level in large blood vessels. By using an ultrafast line-scanning module based on free-space angular chirped enhanced delay, we achieved two-photon fluorescence imaging of cortical blood flow at 1,000 two-dimensional (2D) frames and 1,000,000 one-dimensional line scans per second in the awake mouse. This orders-of-magnitude increase in temporal resolution allowed us to measure cerebral blood flow at up to 49 mm/s and observe pulsatile blood flow at harmonics of heart rate. Directly visualizing red blood cell (RBC) flow through vessels down to >800 µm in depth, we characterized cortical layer–dependent flow velocity distributions of capillaries, obtained radial velocity profiles and kilohertz 2D velocity mapping of multifile blood flow, and performed RBC flux measurements from penetrating blood vessels.

59 BASIC BIOLOGICAL SCIENCES↗

Preliminary Findings of the Experimental Development Unit Cold Flow Test for a Generation Zero Nuclear Propulsion Engine

Nuclear thermal propulsion (NTP) technology will greatly benefit human travel to Mars by significantly shortening transit times, improving crew safety, and providing more mission flexibility than traditional chemical rockets. As part of DRACO follow-on work to develop, build, and fly a generation zero NTP engine, a full scale flight-like experimental design unit (EDU) reactor was constructed to collect sufficient on-ground performance data to characterize flow induced vibrations (FIV) of critical reactor structures/components, inform development of the engine and reactor control algorithm, and collect pressure drop and flow distribution data across the reactor. The fluid conditions for the test program were designed to achieve system responses equivalent to that of an operational engine through all phases of engine operation including reactor startup, mainstage operation, reactor shutdown, and reactor cooldown. Over 100 tests were executed, flowing either GN2 or GHe through the EDU at varying flow rates and pressures. This experiment provided early validation of flow behavior and vibration risks before nuclear testing, boosted critical subsystem TRLs, informed design iterations, and reduced future test costs. The steady-state flow parameters for the experiment were modeled in Ansys Thermal Desktop, allowing rapid tuning and experiment-informed updates to a flight-like test matrix. The EDU dynamic environment was characterized with accelerometers, strain gauges, and high-frequency pressure transducers all sampled at 20 kHz. While many narrow-band oscillations were identified, no significant FIV occurred; the reactor structural responses tend to be enveloped by typical launch vehicle ascent vibration environments (defined up to 2 kHz), although significant energy is also present at higher frequencies.

Flow Induced Vibration↗

Interactions between molecular-scale processes and hyporheic exchange for understanding Fe-S-C cycling in riparian wetlands (Final Report)

Wetlands represent some of the most productive ecosystems on the planet and critically influence global environmental health. Specifically, wetlands promote water quality by transforming nutrients and organic compounds and sequestering metals and contaminants. Riparian wetland hyporheic zones, where toxic surface water and anoxic groundwater mix, exhibit dynamic conditions that drive steep redox gradients and promote hotspots of diverse and fluctuating microbial activity. Changes in climate, water quality, and water quantity can disturb hydrologic flow and biogeochemical processing in these environments. Understanding how sulfate loading, impacted by hydrologic flux and anthropogenic inputs, influences iron and carbon cycling in wetlands will be crucial for predicting water quality issues driven by iron mineral precipitation and sorption, such as the release of heavy metals and other toxic elements. We used a fully integrated multi-scale and multi-method approach to develop a mechanistic understanding of how hydrologic flow influences coupled iron and sulfur cycles in riparian wetlands. This entailed hydrological, geochemical, and microbial observations at two locations: an anthropogenic sulfate-impacted riparian wetland in northern Minnesota, and a low-sulfate Fe-rich riparian wetland in Tims Branch at the Savannah River Site (SRS). These sites were characterized by hydrologically dynamic conditions where the stream and wetland systems oscillated between gaining (upward flow) and losing (downward flow) conditions that recharged the system occasionally with oxidants that fueled a variety of biogeochemical reactions. Aqueous geochemical measurements of surface water, groundwater, and porewater samples were made alongside solid-phase geochemical analyses of sediment gravity cores. Bulk X-ray absorption spectroscopy at the Advanced Photon Source (APS; Argonne) interrogated the speciation and distribution of Fe and S mineral phases of the sediments. Interestingly, it was discovered that, despite strongly reducing conditions, Fe(III) compounds and a variety of intermediate valence S compounds were stable in the subsurface. Indeed, compounds like thiosulfate, S(0), and intermediate valence organosulfur compounds were more prevalent than FeS and pyrite. The composition of the sediments did change with changes in hydrologic flow, showing their reactivity in changing redox conditions. The abundance of these intermediate S compounds was likely formed as a result of anaerobic oxidation by aqueous and solid-phase Fe(III) compounds, fueling a cryptic S cycle that is driving the breakdown of organic matter in the hyporheic zone. Microbiome surveys showed a core community that seemed stable across the landscape, but changed with increasing depth into the sediment. The community composition did not seem to change dramatically with changes in season or hydrologic flow, except for some organisms that have the potential to contribute to S cycling. More work is needed to confirm their functional activity. These fine process-scale analyses were placed within a dynamic field context using physical flow parameters from surface water and groundwater level measurements. These data helped shed light on sulfur-driven biogeochemical processes in hydrologically dynamic riparian wetlands, addressing a gap in our understanding about the impacts of pollution and other anthropogenic changes on ecologically sensitive environments.

54 ENVIRONMENTAL SCIENCES↗

Importance of viewing angle: Hotspot effect improves the ability of satellites to track terrestrial photosynthesis

The product of near-infrared reflectance of vegetation and photosynthetic active radiation (NIRvP) is a new tool for monitoring gross primary productivity (GPP) dynamics in terrestrial ecosystems, due to the discovered linear correlation between NIRvP and GPP. While remote sensing-based NIRvP is considerably influenced by sensor geometry, such geometry impacts on the NIRvP-GPP relationship remain underexplored. In this study, we calculate NIRvP using observations from the Deep Space Climate Observatory (DSCOVR) that provide unique hotspot observation geometry in which the sensor viewing angle coincides with the sun direction. We evaluated the linear correlation between NIRvP and GPP in both the common nadir direction and the special hotspot direction. The results indicate that NIRvP in the hotspot direction significantly outperforms that in the nadir direction for tracking GPP variations across different ecosystems from diurnal to daily scales. This conclusion is further supported by data from the MODerate resolution Imaging Spectroradiometer (MODIS) and simulations using the Soil Canopy Observation Photosynthesis Energy (SCOPE) model. Finally, our research highlights the value of using the unconventional hotspot-based sun-tracking satellite observations for a more accurate characterization of GPP dynamics in terrestrial ecosystems.

54 ENVIRONMENTAL SCIENCES↗

Ultrafast X-ray Absorption Near Edge Structure Reveals Ballistic Excited State Structural Dynamics

Here, polarized ultrafast time-resolved X-ray absorption near edge structure (XANES) allows characterization of excited state dynamics following excitation. Excitation of vitamin B 12 , cyanocobalamin (CNCbl), in the αβ-band at 550 nm and the γ-band at 365 nm was used to uniquely resolve axial and equatorial contributions to the excited state dynamics. The structural evolution of the excited molecule is best described by a coherent ballistic trajectory on the excited state potential energy surface. Prompt expansion of the Co cavity by ca. 0.03 Å is followed by significant elongation of the axial bonds (>0.25 Å) over the first 190 fs. Subsequent contraction of the Co cavity in both axial and equatorial directions results in the relaxed S 1 excited state structure within 500 fs of excitation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗