Why does silicon have an indirect band gap?
A new strategy to trace the chemical bonding origins of band structure explains silicon's unusual low-symmetry conduction band minimum.
Oliphant, Emily [Department of Materials Science, ↗
SEARCH · Engineering Papers
Results for “GaP”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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NiFeCo-based catalysts in high current zero-gap anion exchange membrane water electrolyzers
Understanding degradation mechanisms in pure water anion exchange membrane water electrolyzers is essential for developing durable and precious metal-free hydrogen production systems, yet electronic, chemical, and transport-driven pathways often occur simultaneously at the anode. To separate these effects, we establish a morphology invariant Ni/Fe/Co thin film model catalyst platform using physical vapor deposition and systematically compare composition-dependent behavior under both pure water and 0.1 M KOH feeds. Devices were operated under industrially relevant current density conditions, galvanostatically at 1 A cm −2 for 24 hours; metal dissolution, ionomer oxidation, and resistance growth were quantified using inductively coupled plasma mass spectrometry, X-ray photoelectron spectroscopy (XPS), and electrochemical impedance spectroscopy. Under pure-water operation, Ni-rich films showed voltage increases that correlated with rising total cell resistance (ΔV ≈ 243 mV, ΔR ≈ 0.17 Ω cm 2 ). Co-rich films maintained near constant voltages with minimal resistance change (ΔV < 10 mV, ΔR ≈ 0.03 Ω cm 2 ) but induced pronounced ionomer oxidation observed by XPS. In 0.1 M KOH, ionomer oxidation is suppressed, and impedance growth is minimized (<0.08 Ω cm 2 ) across all compositions, consistent with reduced transport limitations and improved ionic conduction relative to pure-water feeds. These results demonstrate how a controlled thin film model platform can isolate composition electrolyte relationships and provide mechanistic design principles for stable pure water anion exchange membrane electrolyzers.
Milenia Rojas Mendoza, B. [Stanford Univ., CA (Uni↗
The GAPS programme at TNG
Neptunes represent one of the main types of exoplanets and have chemical-physical characteristics halfway between rocky and gas giant planets. Therefore, their characterization is important for understanding and constraining both the formation mechanisms and the evolution patterns of planets. We investigate the exoplanet candidate TOI-1422 b, which was discovered by the TESS space telescope around the high proper-motion G2 V star TOI-1422 (V = 10.6 mag), 155 pc away, with the primary goal of confirming its planetary nature and characterising its properties. We monitored TOI-1422 with the HARPS-N spectrograph for 1.5 yr to precisely quantify its radial velocity (RV) variation. We analyse these RV measurements jointly with TESS photometry and check for blended companions through high-spatial resolution images using the AstraLux instrument. We estimate that the parent star has a radius of R$_\star$ = 1.019 -0.013 +0.014 R ⊙ , and a mass of M$_\star$ = 1.019 -0.013 +0.014 M ⊙ . Our analysis confirms the planetary nature of TOI-1422 b and also suggests the presence of a Neptune-mass planet on a more distant orbit, the candidate TOI-1422 c, which is not detected in TESS light curves. The inner planet, TOI-1422 b, orbits on a period of P b = 12.9972 ± 0.0006 days and has an equilibrium temperature of T eq,b = 867 ± 17 K. With a radius of R b = 3.96 -0.11 +0.13 R ⊕ , a mass of M b = 9.0 -2.0 +2.3 M ⊕ and, consequently, a density of ρ b = 0.795 -0.235 +0.290 g cm -3 , it can be considered a warm Neptune-sized planet. Compared to other exoplanets of a similar mass range, TOI-1422 b is among the most inflated, and we expect this planet to have an extensive gaseous envelope that surrounds a core with a mass fraction around 10% – 25% of the total mass of the planet. The outer non-transiting planet candidate, TOI-1422 c, has an orbital period of P c = 29.29 -0.20 +0.21 days, a minimum mass, M c sin i, of 11.1 -2.3 +2.6 M ⊕ , an equilibrium temperature of T eq,c = 661 ± 13 K and, therefore, if confirmed, could be considered as another warm Neptune.
79 ASTRONOMY AND ASTROPHYSICS↗
Filling data analysis gaps in time-resolved crystallography by machine learning
There is a growing understanding of the structural dynamics of biological molecules fueled by x-ray crystallography experiments. Time-resolved serial femtosecond crystallography (TR-SFX) with x-ray Free Electron Lasers allows the measurement of ultrafast structural changes in proteins. Nevertheless, this technique comes with some limitations. One major challenge is the quality of data from TR-SFX measurements, which often faces issues like data sparsity, partial recording of Bragg reflections, timing errors, and pixel noise. To overcome these difficulties, conventionally, large volumes of data are collected and grouped into a few temporal bins. The data in each bin are then averaged and paired with the mean of their corresponding jittered timestamps. This procedure provides one structure per bin, resulting in a limited number of averaged structures for the entire time interval spanned by the experiment. Therefore, the information on ultrafast structural dynamics at high temporal resolution is lost. This has initiated research for advanced methods of analyzing experimental TR-SFX data beyond the standard binning and averaging method. To address this problem, we use a machine learning algorithm called Nonlinear Laplacian Spectral Analysis (NLSA), which has emerged as a promising technique for studying the dynamics of complex systems. In this work, we demonstrate the power of this algorithm using synthetic x-ray diffraction snapshots from a protein with significant data incompleteness, timing uncertainties, and noise. Our study confirms that NLSA is a suitable approach that effectively mitigates the effects of these artifacts in TR-SFX data and recovers accurate structural dynamics information hidden in such data.
Trujillo, Justin (ORCID:0000000285505360)↗
Response to “Comment on ‘Theory of Alfvén-slow frequency gaps and discovery of Alfvén-slow eigenmodes in tokamaks’” [Phys. Plasmas 28, 074701, (2021)]
Abstract not provided.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Mixed halide bulk perovskite triplet sensitizers: Interplay between band alignment, mid-gap traps, and phonons
Photon upconversion, particularly via triplet-triplet annihilation (TTA), could prove beneficial in expanding the efficiencies and overall impacts of optoelectronic devices across a multitude of technologies. The recent development of bulk metal halide perovskites as triplet sensitizers is one potential step toward the industrialization of upconversion-enabled devices. In this work, we investigate the impact of varying additions of bromide into a lead iodide perovskite thin film on the TTA upconversion process in the annihilator molecule rubrene. We find an interplay between the bromide content and the overall device efficiency. In particular, a higher bromide content results in higher internal upconversion efficiencies, enabled by more efficient charge extraction at the interface, likely due to a more favorable band alignment. However, the external upconversion efficiency decreases, as the absorption cross section in the near infrared is reduced. The highest upconversion performance is found in our study for a bromide content of 5%. This result can be traced back to a high absorption cross section in the near infrared and higher photoluminescence quantum yield in comparison to the iodide-only perovskite, as well as an increased driving force for charge transfer.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Dynamic embedding of effective harmonic normal mode vibrations in all-atomistic energy gap fluctuations: Case study of light harvesting 2 complex
Environmental effects in excitation energy transfer have mostly been modeled by baths of harmonic oscillators, but to what extent such modeling provides a reliable description of actual interactions between molecular systems and environments remains an open issue. Here, we address this issue by investigating fluctuations in the excitation energies of the light harvesting 2 complex using a realistic all-atomistic simulation of the potential energy surface. Our analyses reveal that molecular motions exhibit significant anharmonic features, even for underdamped intramolecular vibrations. In particular, we find that the anharmonicity contributes to the broadening of spectral densities and substantial overlaps between neighboring peaks, which complicates the meaning of mode frequencies constituting a bath model. Thus, we develop a strategy to construct a minimally underdamped harmonic bath that has a clear connection to all-atomistic dynamics by utilizing actual normal modes of molecules but optimizing their frequencies such that the resulting bath model can best reproduce the all-atomistic simulation results. By subtracting the underdamped contribution from the entire fluctuations, we also show that identifying a residual spectral density representing all other contributions with overdamped behavior is possible. We find that this can be fitted well with a well-established analytic form of a spectral density function or, alternatively, modeled as explicit time dependent fluctuations with muti-exponential or power law type correlation functions. We provide an assessment and the implications of these possibilities. The approach presented here can also serve as a general strategy to construct a simplified bath model that can effectively represent the underlying all-atomistic bath dynamics.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Ionization effects in single-shot carrier-envelope phase detection with gas-gap devices
The carrier-envelope phase (CEP) is a key parameter for attosecond waveform control of ultrashort laser pulses. For laser systems with high repetition rates, however, single-shot CEP detection is still challenging. Building on recent findings on phase detection with electric current generation in gases, we show that with an optimized detection method, a long-term stable single-shot phase detection is feasible. We investigate the achievable performance depending on various parameters such as pulse duration, gas pressure, or incident intensity. The latter exhibits a regime where the saturation of the ionization process boosts the phase sensitivity of the signal, which is elucidated by numerical calculations.
47 OTHER INSTRUMENTATION↗
Nonadiabatic dynamics of photoexcited thiopyridone isomers: An interplay between El-Sayed’s conditions and energy gap law
We investigated the non-adiabatic dynamics of photoexcited thiopyridone systems across their ortho-, meta-, and para-isomeric forms. The relaxation pathways of the three isomers in both gas phase and solvent environments are mapped using surface hopping dynamics based on time-dependent density functional theory. Our analysis highlights the influence of isomeric structures on photophysical behavior, offering insights into design principles to control photochemical phenomena. The simulations suggest a systematic reduction in the rate of intersystem crossing (ISC) from ortho- to meta- to para-isomer. Comparisons with multiconfigurational wave function methods in the gas phase further demonstrate how electronic structure influences the predicted dynamical pathways. The simulated dynamics demonstrates that the spin–orbit coupling strength alone does not determine the rate of ISC, as both state energetics and underlying electronic and structural features play decisive roles. These aspects explain the much slower ISC in the para-isomer, as well as the non-negligible role of the El-Sayed forbidden pathway in the computed ISC dynamics.
Complete-active space self-consistent field↗
Resonance-stabilized radical clustering bridges the gap between gaseous precursors and soot in the inception stage
Carbonaceous particles are widespread in combustion, atmospheric, extraterrestrial, and nanomaterials environments. Resonance-stabilized radicals (RSRs) are commonly identified in fuel combustion and pyrolysis processes and play an essential role in carbonaceous particle formation. Despite their importance, comprehensive experimental and mechanistic understanding of particle inception through RSR reactions is lacking. This work investigated particle size distribution, chemical composition, and thermal behavior of soot particles generated by the flow reactor pyrolysis reactions of typical RSRs, in particular, 1-indenyl, 1-methylnaphthyl, and 2-methylnaphthyl radicals, and by the pyrolysis of hydrocarbons with a variety of structures. Particle size distributions show soot particles with mobility diameters in an incipient-particle range of 1.3 to 1.6 nm. Laser desorption/ionization mass spectrometry results suggest that soot products consist of much larger covalently bound clusters (CBCs) than those observed in the gas phase. Under our experimental conditions, the CBCs exhibit a phase transition for particles with calculated molecular diameters of around 1.5 nm. Evaporation experiments and thermogravimetric analysis of the soot products reveal distinct thermal characteristics for small and large CBCs. These results implicate CBCs as bridges between gas-phase species and soot particles. The present work provides a soot-inception mechanism called RSR clustering (RSRC) that is characterized by the reactive clustering of RSRs. The RSRC mechanism contrasts with conventional soot formation models that attribute soot inception primarily to the aggregation of large-size polycyclic aromatic hydrocarbons.
carbonaceous particle↗
RAS internal tandem duplication disrupts GTPase-activating protein (GAP) binding to activate oncogen
Explore the source record for details and available documents.
Nelson, Andrew C.↗
Mind the gap: the power of combining photometric surveys with intensity mapping
The long wavelength modes lost to bright foregrounds in the interferometric 21-cm surveys can partially be recovered using a forward modeling approach that exploits the non-linear coupling between small and large scales induced by gravitational evolution. In this work, we build upon this approach by considering how adding external galaxy distribution data can help to fill in these modes. We consider supplementing the 21-cm data at two different redshifts with a spectroscopic sample (good radial resolution but low number density) loosely modeled on DESI-ELG at z=1 and a photometric sample (high number density but poor radial resolution) similar to LSST sample at z=1 and z=4 respectively. We find that both the galaxy samples are able to reconstruct the largest modes better than only using 21-cm data, with the spectroscopic sample performing significantly better than the photometric sample despite much lower number density. Here, we demonstrate the synergies between surveys by showing that the primordial initial density field is reconstructed better with the combination of surveys than using either of them individually. Methodologically, we also explore the importance of smoothing the density field when using bias models to forward model these tracers for reconstruction.
79 ASTRONOMY AND ASTROPHYSICS↗
Knowledge gaps, water caps and regulatory traps: policies, practices, and lessons from environmental flow requirements in the San Joaquin River, California
Not Available
Dourado, Gustavo Facincani (ORCID:0000000270836351↗
Transformer-powered surrogates close the ICF simulation-experiment gap with extremely limited data
Abstract Recent advances in machine learning, specifically transformer architecture, have led to significant advancements in commercial domains. These powerful models have demonstrated superior capability to learn complex relationships and often generalize better to new data and problems. This paper presents a novel transformer-powered approach for enhancing prediction accuracy in multi-modal output scenarios, where sparse experimental data is supplemented with simulation data. The proposed approach integrates transformer-based architecture with a novel graph-based hyper-parameter optimization technique. The resulting system not only effectively reduces simulation bias, but also achieves superior prediction accuracy compared to the prior method. We demonstrate the efficacy of our approach on inertial confinement fusion experiments, where only 10 shots of real-world data are available, as well as synthetic versions of these experiments.
97 MATHEMATICS AND COMPUTING↗