Atomically Resolved Characterization of Optically Driven Ligand Reconfiguration on Nanoparticle Catalyst Surfaces
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99 GENERAL AND MISCELLANEOUS↗
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Convergence of Cloud Droplet Spectral Relative Dispersion During Entrainment‐Mixing Based on Particle‐Resolved Direct Numerical Simulations
Entrainment-mixing processes critically impact cloud microphysical properties, but their effects on the relative dispersion (d) of cloud droplet size distributions (CDSDs) remain elusive. A direct numerical simulation model is initialized with different CDSDs to fill the gap. These results show that d decreases for broad CDSDs and increases for narrow ones, ultimately converging to approximately 0.5 regardless of initial CDSDs during the evaporation-dominated mixing stage. The supersaturation fluctuation and the shape of CDSDs jointly influence the convergence behavior of d. Further sensitivity tests show that the initial microphysical/dynamical/thermodynamical conditions exert negligible effects on the final converged value of d but affect the convergence rate (k). The k generally increases with increasing droplet number concentration and dissipation rate, and increases with decreasing liquid water content, relative humidity of entrained air, and mixing fraction of cloudy air. A conceptual model with two timescales is proposed; k and the timescales are negatively correlated, meaning that slow mixing and/or evaporation process results in slow convergence of d. In conclusion, this finding provides an important reference for improving understanding and parameterization of d during the entrainment-mixing processes.
54 ENVIRONMENTAL SCIENCES↗
Resolving the organization of CO 2 molecules confined in silica nanopores using in situ small-angle neutron scattering and molecular dynamics simulations
This work quantifies the core–shell structure of nano-confined CO 2 molecules under pressure in silica pores using in operando small-angle neutron scattering (SANS) measurements and molecular dynamics simulations.
Mohammed, Sohaib↗
Resolving Electron Injection from Singlet Fission-Borne Triplets into Mesoporous Transparent Conducting Oxides
Photoinduced electron transfer from a molecular chromophore into mesoporous metal oxide substrates occurs efficiently from both singlet and triplet excited states for traditional metal-to-ligand charge transfer (MLCT) dyes. All organic molecules that undergo singlet fission (SF), the process of generating two triplet excitons with photoexcitation of one singlet exciton, offers a promising method of generating two charges per one absorbed photon. However, the singlet-triplet energy balance required to drive SF often places the driving force for triplet electron injection into metal oxides too low. As such, the dynamics of singlet vs. triplet electron transfer for SF in dye-sensitized solar cell configurations has not been elucidated. Here, we use applied bias transient absorption spectroscopy to modulate the driving force for triplet electron transfer from an anthradithiophene-based SF chromophore (ADT-COOH) adsorbed to mesoporous indium tin oxide (nanoITO).
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SU↗
CoNiCuCrS alloy nanoparticles: synthesis and atomically resolved T/STEM studies
Multimetallic alloy nanoparticles as a model for bulk high entropy alloy studies.
Rufino da Silva, Carlos E.↗
Pixel-Resolved Long-Context Learning for Turbulence at Exascale: Resolving Small-scale Eddies Toward the Viscous Limit
Turbulence plays a crucial role in multiphysics applications, including aerodynamics, fusion, and combustion. Accurately capturing turbulence's multiscale characteristics is essential for reliable predictions of multiphysics interactions, but remains a grand challenge even for exascale supercomputers and advanced deep learning models. The extreme-resolution data required to represent turbulence, ranging from billions to trillions of grid points, pose prohibitive computational costs for models based on architectures like vision transformers. To address this challenge, we introduce a multiscale hierarchical Turbulence Transformer that reduces sequence length from billions to a few millions and a novel RingX sequence parallelism approach that enables scalable long-context learning. We perform scaling and science runs on the Frontier supercomputer. Our approach demonstrates excellent performance up to 1.1 EFLOPS on 32,768 AMD GPUs, with a scaling efficiency of 94\%. To our knowledge, this is the first AI model for turbulence that can capture small-scale eddies down to the dissipative range in three-dimensional turbulence at high Reynolds numbers.
Yin, Junqi [ORNL] (ORCID:0000000338435520)↗
Potential Dependent Mn Oxidation and Its Role in Passivation of Ni 38 Fe 20 Cr 22 Mn 10 Co 10 Multi-Principal Element Alloy Using Multi-Element Resolved Atomic Emission Spectroelectrochemistry
The identity of passivating oxides on multi-principal element alloys is of great interest as their optimization offers the potential for exceptional corrosion resistance in aqueous solutions over a broad range of potential and pH. This study focuses on a non-equiatomic Ni 38 Fe 20 Cr 22 Mn 10 Co 10 solid solution alloy and tracks the fate of each alloying element during linear sweep voltammetry, low and intermediate potential holds in the passive potential domain as well as during open circuit relaxation after anodic polarization in slightly acidified Cl − solution. Ni dissolves at all potentials investigated in this work, Fe and Co are incorporated into oxides or hydroxides in low concentrations whilst Cr and Mn are enriched at passive potentials. At low passivating potentials, Mn(II) dissolves and is incorporated in minor amounts in oxides containing large concentrations of Cr(III). Considerable enrichment in Mn(II)-species occurs relative to Cr(III) in the oxide at 0.1 V vs SCE. Electrochemical impedance spectroscopy suggests the presence of layered oxides with marginal passivation at high Mn(II) levels. The formation of these oxides depends on a combination of thermodynamic and kinetic factors as well as the sequence of passivation.
Han, Junsoo (ORCID:0000000192952954)↗
Enabling depth resolved temporal resolved soil microbial sampling with novel vadose zone diffusion sampler
To address the difficulty in Earth system science in making time-course measurements of molecular signatures in soil biochemistry, we developed a soil stake system to sample and replace a defined soil analog medium, connected through hydraulic connectivity via perforated casings and modular inserts. We deployed these stakes to a site in Prosser, WA and measured microbial colonization of sterile sand-clay inserts enriched with N-acetyl-glucosamine at different depths over spring and summer. DNA and RNA analyses revealed distinct microbial recruitment and activity patterns. Inserts showed lower microbial diversity but higher abundance of Proteobacteriota and Bacteriota compared to native soils, alongside seasonal shifts in taxonomic and functional profiles. The soil stake system offers a novel approach for studying microbial dynamics across temporal and spatial scales.
58 GEOSCIENCES↗
Dual Brushless Resolver Rate Sensor
A resolver rate sensor is disclosed in which dual brushless resolvers are mechanically coupled to the same output shaft. Diverse inputs are provided to each resolver by providing the first resolver with a DC input and the second resolver with an AC sinusoidal input. A trigonometric identity in which the sum of the squares of the sin and cosine components equal one is used to advantage in providing a sensor of increased accuracy. The first resolver may have a fixed or variable DC input to permit dynamic adjustment of resolver sensitivity thus permitting a wide range of coverage. In one embodiment of the invention the outputs of the first resolver are directly inputted into two separate multipliers and the outputs of the second resolver are inputted into the two separate multipliers, after being demodulated in a pair of demodulator circuits. The multiplied signals are then added in an adder circuit to provide a directional sensitive output. In another embodiment the outputs from the first resolver is modulated in separate modulator circuits and the output from the modulator circuits are used to excite the second resolver. The outputs from the second resolver are demodulated in separate demodulator circuit and added in an adder circuit to provide a direction sensitive rate output.
Howard, David E.↗
NASA's Lunar Polar Ice Prospector, RESOLVE: Mission Rehearsal in Apollo Valley
After the completion of the Apollo Program, space agencies didn't visit the moon for many years. But then in the 90's, the Clementine and Lunar Prospector missions returned and showed evidence of water ice at the poles. Then in 2009 the Lunar Crater Observation and Sensing Satellite indisputably showed that the Cabeus crater contained water ice and other useful volatiles. Furthermore, instruments aboard the Lunar Reconnaissance Orbiter (LRO) show evidence that the water ice may also be present in areas that receive several days of continuous sunlight each month. However, before we can factor this resource into our mission designs, we must understand the distribution and quantity of ice or other volatiles at the poles and whether it can be reasonably harvested for use as propellant or mission consumables. NASA, in partnership with the Canadian Space Agency (CSA), has been developing a payload to answer these questions. The payload is named RESOLVE. RESOLVE is on a development path that will deliver a tested flight design by the end of 2014. The team has developed a Design Reference Mission using LRO data that has RESOLVE landing near Cabeus Crater in May of2016. One of the toughest obstacles for RESOLVE's solar powered mission is its tight timeline. RESOLVE must be able to complete its objectives in the 5-7 days of available sunlight. The RESOLVE team must be able to work around obstacles to the mission timeline in real time. They can't afford to take a day off to replan as other planetary missions have done. To insure that this mission can be executed as planned, a prototype version of RESOLVE was developed this year and tested at a lunar analog site on Hawaii, known as Apollo Valley, which was once used to train the Apollo astronauts. The RESOLVE team planned the mission with the same type of orbital imagery that would be available from LRO. The simulation team prepositioned a Lander in Apollo Valley with RESOLVE on top mounted on its CSA rover. Then the mission simulation began as the operations team's consoles came alive with data and images. They executed the mission just like the real mission with lunar communications delays and limited bandwidth and a realistic remote mission control room. This paper will describe the RESOLVE payload in detail and describe the results of the mission simulation in Hawaii.
Larson, William E.↗
Multi-speed multi-phase resolver converter
A multiphase converter circuit generates a plurality of sinusoidal outputs of displaced phase and given speed value from the output of an angular resolver system attachable to a motor excited by these multi-phase outputs, the resolver system having a lower speed value than that of the motor. The angular resolver system provides in parallel format sequential digital numbers indicative of the amount of rotation of the shaft of an angular position sensor associated with the angular resolver system. These numbers are used to excite simultaneously identical addresses of a plurality of addressable memory systems, each memory system having stored therein at sequential addresses sequential values of a sinusoidal wavetrain of a given number of sinusoids. The stored wavetrain values represent sinusoids displaced from each other in phase according to the number of output phases desired. A digital-to-analog converter associated with each memory system converts each accessed word to a corresponding analog value to generate attendant to rotation of the angular resolver a sinusoidal wave of proper phase at each of the plurality of outputs. By properly orienting the angular resolver system with respect to the rotor of the motor, essentially ripple-free torque is supplied to the rotor. The angular resolver system may employ an analog resolver feeding an integrated circuit resolver-to-digital converter to produce the requisite digital values serving as addresses. Alternative versions employing incremental or absolute encoders are also described.
Alhorn, Dean↗
Dual Brushless Resolver Rate Sensor
This invention relates to dual analog angular rate sensors which are implemented without the use of mechanical brushes. A resolver rate sensor which includes two brushless resolvers which are mechanically coupled to the same output shaft is provided with inputs which are provided to each resolver by providing the first resolver with a DC input and the second resolver with an AC sinusoidal input. A trigonometric identity in which the sum of the squares of the sin and cosine components equal one is used to advantage in providing a sensor of increased accuracy. The first resolver may have a fixed or variable DC input to permit dynamic adjustment of resolver sensitivity thus permitting a wide range of coverage. Novelty and advantages of the invention reside in the excitation of a resolver with a DC signal and in the utilization of two resolvers and the trigonometric identity of cos(exp 2)(theta) + sin(exp 2)(theta) = 1 to provide an accurate rate sensor which is sensitive to direction and accurate through zero rate.
Howard, David E.↗
Multi-speed multi-phase resolver converter
A multiphase converter circuit generates a plurality of sinusoidal outputs of displaced phase and given speed value from the output of an angular resolver system attachable to a motor excited by these multi-phase outputs, the resolver system having a lower speed value than that of the motor. The angular resolver system provides in parallel format sequential digital numbers indicative of the amount of rotation of the shaft of an angular position sensor associated with the angular resolver system. These numbers are used to excite simultaneously identical addresses of a plurality of addressable memory systems, each memory system having stored therein at sequential addresses sequential values of a sinusoidal wavetrain of a given number of sinusoids. The stored wavetrain values represent sinusoids displaced from each other in phase according to the number of output phases desired. A digital-to-analog converter associated with each memory system converts each accessed word to a corresponding analog value to generate attendant to rotation of the angular resolver a sinusoidal wave of proper phase at each of the plurality of outputs. By properly orienting the angular resolver system with respect to the rotor of the motor, essentially ripple-free torque is supplied to the rotor. The angular resolver system may employ an analog resolver feeding an integrated circuit resolver-to-digital converter to produce the requisite digital values serving as addresses. Alternative versions employing incremental or absolute encoders are also described.
Alhorn, Dean C.↗
Dissecting Nearby Galaxies with piXedfit. II. Spatially Resolved Scaling Relations among Stars, Dust, and Gas
We study spatially resolved scaling relations among stars, dust, and gas in ten nearby spiral galaxies. In a preceding paper, we have derived spatially resolved properties of the stellar population and dust by a panchromatic spectral energy distribution fitting using piXedfit. Now, we investigate resolved star formation (${{\rm{\Sigma }}}_{{{\rm{H}}}_{2}}$–ΣSFR–Σ * ) and dust scaling relations. While the relations with all subgalactic regions of the galaxies are reasonably tight (σ ≲ 0.3 dex), we find that most of the scaling relations exhibit galaxy-to-galaxy variations in normalization and shape. Only two relations of Σdust–Σgas and Σdust–${{\rm{\Sigma }}}_{{{\rm{H}}}_{2}}$ do not show noticeable galaxy-to-galaxy variations among our sample galaxies. We further investigate the correlations among the scaling relations. We find significant correlations among the normalization of the ${{\rm{\Sigma }}}_{{{\rm{H}}}_{2}}$–ΣSFR–Σ * relations, which suggest that the galaxies with higher levels of resolved H 2 fraction (${f}_{{{\rm{H}}}_{2}}$) tend to have higher levels of resolved star formation efficiency (SFE) and specific star formation rate (sSFR). We also observe that the galaxies with higher levels of resolved dust-to-stellar mass ratios tend to have higher levels of resolved sSFR, SFE, and ${f}_{{{\rm{H}}}_{2}}$. Moreover, we find that the galaxies with higher global sSFR and less compact morphology tend to have higher levels of the resolved sSFR, SFE, and ${f}_{{{\rm{H}}}_{2}}$, which can explain the variations in the normalization of the ${{\rm{\Sigma }}}_{{{\rm{H}}}_{2}}$–ΣSFR–Σ * relationships. Overall, we observe indications of the contributions of both global and local factors in governing the star formation process in galaxies.
79 ASTRONOMY AND ASTROPHYSICS↗
High-resolution ion mobility based on traveling wave structures for lossless ion manipulation resolves hidden lipid features
Abstract High-resolution ion mobility (resolving power > 200) coupled with mass spectrometry (MS) is a powerful analytical tool for resolving isobars and isomers in complex samples. High-resolution ion mobility is capable of discerning additional structurally distinct features, which are not observed with conventional resolving power ion mobility (IM, resolving power ~ 50) techniques such as traveling wave IM and drift tube ion mobility (DTIM). DTIM in particular is considered to be the “gold standard” IM technique since collision cross section (CCS) values are directly obtained through a first-principles relationship, whereas traveling wave IM techniques require an additional calibration strategy to determine accurate CCS values. In this study, we aim to evaluate the separation capabilities of a traveling wave ion mobility structures for lossless ion manipulation platform integrated with mass spectrometry analysis (SLIM IM-MS) for both lipid isomer standards and complex lipid samples. A cross-platform investigation of seven subclass-specific lipid extracts examined by both DTIM-MS and SLIM IM-MS showed additional features were observed for all lipid extracts when examined under high resolving power IM conditions, with the number of CCS-aligned features that resolve into additional peaks from DTIM-MS to SLIM IM-MS analysis varying between 5 and 50%, depending on the specific lipid sub-class investigated. Lipid CCS values are obtained from SLIM IM ( TW(SLIM) CCS) through a two-step calibration procedure to align these measurements to within 2% average bias to reference values obtained via DTIM ( DT CCS). A total of 225 lipid features from seven lipid extracts are subsequently identified in the high resolving power IM analysis by a combination of accurate mass-to-charge, CCS, retention time, and linear mobility-mass correlations to curate a high-resolution IM lipid structural atlas. These results emphasize the high isomeric complexity present in lipidomic samples and underscore the need for multiple analytical stages of separation operated at high resolution. Graphical abstract
Reardon, Allison R. (ORCID:0000000165830134)↗
Resolving the Issues with Flywheel Position Sensors
For the past few years, the Advanced Electrical Systems Branch here at NASA Glenn has been pursuing research in the area of flywheels. The purpose of these pursuits has been t o explore the potential for flywheels to replace current battery-powered systems in space. So far it has been learned that flywheels offer large momentum storage capacity, comparatively small volume, high durability, and near- complete discharge capabilities, all of which are advancements over the existing nickel hydrogen and nickel cadmium batteries. Another significant advantage of flywheels is the potential they offer for combining the function of attitude control with energy storage. During the summer of 2004, I worked with Dr. Barbara Kenny in the Advanced Electrical Systems Branch, supporting the work she is doing by analyzing and testing some new components for the new Generation-2 flywheel. To monitor the speed and angular position of the flywheel rotor, a once-around (OAR) signal along with a sensorless algorithm is used. The OAR signal is used for the magnetic bearings that keep the flywheel suspended for frictionless operation. The sensorless algorithm is used for the flywheel motor/generator control. The OAR is generated from position sensors that monitor a circular plate. The plate has a cut down the middle such that one half of the circle is on a slightly lower level than the other. Every half-turn, or 180, the sensors detect the "cut" on the plate, and trigger the OAR, telling the computer that the rotor has made half a revolution. This, however, doesn't provide needed detailed information about the angular position of the rotor, since it only provides a signal alert every half- revolution. This is enough information for the magnetic bearing control but is insufficient for the motor/generator control. A new resolver was designed such that it would give continuous angle information rather than the 180 degree information of the OAR. The new resolver has two separate observable pieces: a flat middle section to monitor vertical motion, and an angled section around the circumference, which, when observed from above, produces a sine-wave displacement through the entire 360" revolution. My first job when I arrived this summer was to calibrate the sensors that would be mounted on the inside of the flywheel casing to monitor the position (angular and vertical) of the shaft. After calibration, I used the sensors to evaluate voltage outputs created by position differences between two pairs of sensors on the angled portion of the resolver for eight different angular positions, moving the resolver vertically and laterally through its entire potential range of motion. The results of these tests will be used to determine the rotor angular (and axial) position from the sensor readings once the new flywheel unit is assembled. The sensorless algorighm mentioned above consists of two operations: the signal injection method and the back electro-motive force (EMF). The signal injection is meant to work at low speeds, while the back EMF algorithm is meant to work at higher speeds. Both work together to determine the correct estimate of rotor position and speed based on the measured motor/generator current. It was determined that we wanted to know exactly how accurate our estimation methods were, and so a resolver (a commercially available mechanical sensor mounted to the motor/generator shaft to measure rotor position and speed) and a "Resolver to Digital" (R2D) circuit board was purchased to make the comparison to the existing estimation. My work related to the R2D board has included the following: creating two connector cables (one to power the circuit and one to get readable output off the board), writing Simulink code to process the board's output, and building a dSpace panel to control and monitor the circuit. The next step in the process will be to perform tests to compare the estimated rotor position and speed from the sensorless algorithm to the actual rotor and speed from the resolver signal.
Fehrmann, Elizabeth A.↗
Sample-minimizing co-flow cell for time-resolved pump–probe X-ray solution scattering
A fundamental problem in biological sciences is understanding how macromolecular machines work and how the structural changes of a molecule are connected to its function. Time-resolved techniques are vital in this regard and essential for understanding the structural dynamics of biomolecules. Time-resolved small- and wide-angle X-ray solution scattering has the capability to provide a multitude of information about the kinetics and global structural changes of molecules under their physiological conditions. However, standard protocols for such time-resolved measurements often require significant amounts of sample, which frequently render time-resolved measurements impossible. A cytometry-type sheath co-flow cell, developed at the BioCARS 14-ID beamline at the Advanced Photon Source, USA, allows time-resolved pump–probe X-ray solution scattering measurements to be conducted with sample consumption reduced by more than ten times compared with standard sample cells and protocols. The comparative capabilities of the standard and co-flow experimental setups were demonstrated by studying time-resolved signals in photoactive yellow protein.
36 MATERIALS SCIENCE↗