Corrigendum to C3MechLite: An integrated component library of compact kinetic mechanisms for low-carbon, carbon neutral and zero-carbon fuels
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Chemistry↗
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Results for “zero energy”
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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Line tension induced character angle dependence of dislocation mobility in FCC alloys
Here, we explore the character angle dependence of dislocation-solute interactions in a face-centered cubic random Fe0.70Ni0.11Cr0.19 alloy through molecular dynamics (MD) simulations of dislocation mobility. Using the MD mobility data, we determine the phonon and thermally activated solute drag parameters which govern mobility for each dislocation character angle. The resulting parameter set indicates that, surprisingly, the solute energy barrier does not depend on character angle. Instead, only the zero-temperature flow stress—which is dictated by the activation area for thermal activation—is dependent on character angle. By analyzing the line roughness from MD simulations and the geometry of a bowing dislocation line undergoing thermal activation, we conclude that the character angle dependence of the activation area in this alloy is governed by the dislocation line tension, rather than the dislocation-solute interaction itself. Our findings motivate further investigation into the line geometry of dislocations in solid solutions.
36 MATERIALS SCIENCE↗
Understanding the Existence of a Na 2 Dimer in a High-Spin State
The recent observation of a high-spin Na 2 dimer formed on the surface of liquid helium nanodroplets raises some fundamental questions, as the ground state of Na 2 is known to have zero spin. Is it protected against spontaneous dissociation? What is its binding energy and interatomic distance? Is it stable at a higher temperature? Using calculations based on density functional theory (with and without long-range interaction) and coupled cluster methods, CCSD(T), we show that the bonding in the high-spin Na 2 dimer is governed by van der Waals interaction with binding energy (bond length) varying between −0.030 eV (5.108 Å) and −0.192 eV (4.231 Å), depending on the computational method used. Thus, the experimental method used by Kresin and coworkers can be very useful to study larger metastable high-spin clusters such as Li 4 which was predicted in 1985 to have a tetrahedral structure carrying a magnetic moment of 2 μ B , while its ground state is planar and nonmagnetic.
Basis sets↗
Reconstruction of neutrino events in the Accelerator Neutrino Neutron Interaction Experiment. Part I
The Accelerator Neutrino Neutron Interaction Experiment (ANNIE) was designed to reconstruct neutrino events from the Fermilab Booster Neutrino Beam (BNB) with the parallel goals of measuring neutron production in interactions with oxygen and serving as a testbed for new technology. The ANNIE detector consists of a 26-ton water Cherenkov target tank instrumented with conventional photomultiplier tubes (PMTs), a downstream tracking muon spectrometer, and an upstream double wall of plastic scintillator to serve to veto charged particles incoming from neutrino events that occur upstream of the experimental setup. ANNIE has also deployed multiple Large-Area Picosecond PhotoDetectors (LAPPDs) and a test vessel of water-based liquid scintillator (WbLS). This paper describes the event reconstruction performance of the detector before implementation of these novel technologies, which will serve as a baseline against which their impact can be measured. That said, even the techniques used for event reconstruction using only the conventional PMT array and muon spectrometer are significantly different than those used in other water Cherenkov detectors due to the small size of ANNIE (which makes nanosecond-scale timing not as useful as in a large detector) and the availability of reconstruction information from the tracking muon spectrometer. We demonstrate that combining the information from these two elements into a single fit using only pattern recognition yields a muon vertex uncertainty of 60 cm, a directional uncertainty of 13.2 degrees, and energy reconstruction uncertainty of about 10% for BNB muon neutrino Charged Current Zero Pion (CC0π) events.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Topological and nematic superconductivity mediated by ferro-SU(4) fluctuations in twisted bilayer graphene
We propose an SU(4) spin-valley-fermion model to investigate the superconducting instabilities of twisted bilayer graphene (TBG). In this approach, bosonic fluctuations associated with an emergent SU(4) symmetry, corresponding to combined rotations in valley and spin spaces, couple to the low-energy fermions that comprise the flat bands. These fluctuations are peaked at zero wave vector, reflecting the “ferromagnetic-like” SU(4) ground state recently found in strong-coupling solutions of microscopic models for TBG. Focusing on electronic states related to symmetry-imposed points of the Fermi surface, dubbed here “valley hot-spots” and “van Hove hot-spots,” we find that the coupling to the itinerant electrons partially lifts the huge degeneracy of the ferro-SU(4) ground state manifold, favoring intervalley order, spin-valley coupled order, ferromagnetic order, spin-current order, and valley-polarized order, depending on details of the band structure. Here, these fluctuations, in turn, promote attractive pairing interactions in a variety of closely competing channels, including a nodeless f-wave state, a nodal i-wave state, and topological d+id and p+ip states with unusual Chern numbers 2 and 4, respectively. Nematic superconductivity, although not realized as a primary instability of the system, appears as a consequence of the near-degeneracy of superconducting order parameters that transform as one-dimensional and two-dimensional irreducible representations of the point group D 6 .
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Measurement of the Sixth-Order Cumulant of Net-Proton Multiplicity Distributions in Au + Au Collisions at s NN = 27 , 54.4, and 200 GeV at RHIC
According to first principle Lattice QCD calculations, the transition from quark-gluon plasma to hadronic matter is a smooth crossover in the region µB ≤ Tc. As a result, higher-order cumulants and their ratios are predicted to be negative, C 6 /C 2 < 0, for example. In this paper, we report the first measurement of the midrapidity net-proton C 6 /C 2 from 27, 54.4 and 200 GeV Au+Au collisions at RHIC. The dependence on collision centrality and kinematic acceptance in (p T, y ) are analyzed. While for 27 and 54.4 GeV collisions the C 6 /C 2 values are close to zero within uncertainties, it is observed that for 200 GeV collisions, the C 6 /C 2 ratio becomes progressively negative from peripheral to central collisions. Transport model calculations without critical dynamics predict values around zero. These observations seem to favor a smooth crossover in the high energy nuclear collisions at RHIC.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
A Simplified Numerical Approach to Characterize the Thermal Response of a Moving Bed Solar Reactor
Abstract Concentrated solar thermochemical storage in the form of a zero-emission fuel is a promising option to produce long-duration energy storage. Solar fuel is produced using a cavity reactor that captures concentrated solar radiation from a solar field of heliostats. In this paper, heat transfer model of a tubular plug-flow reactor designed and manufactured for a solar fuel production is presented. Experimental data collected from a fixed bed tubular reactor testing are used for model comparison. The system consists of an externally heated tube with counter-current flowing gas and moving solid particles as the heated media. The proposed model simulates the dynamic behavior of temperature profiles of the tube wall, gas, and particles under various gas flowrates and residence times. The heat transfer between gas–wall, solid particle–wall, and gas–solid particle is numerically studied. The model results are compared with the results of experiments done using a 4 kW furnace with a 150 mm heating zone surrounding a horizontal alumina tube (reactor) with 50.8 mm outer diameter and thickness of 3.175 mm. Solid fixed particles of magnesium manganese oxide (MgMn2O4) with the size of 1 mm are packed within the length of 250 mm at the center of the tube length. Simulation results are assessed with respect to fixed bed experimental data for four different gas flowrates, namely, 5, 10, 15, and 20 standard liters per minute of air, and furnace temperatures in the range of 200–1200 °C. The simulation results showed good agreement with maximum steady state error that is less than 6% of those obtained from the experiments for all runs. The proposed model can be implemented as a low-order physical model for the control of temperature inside plug-flow reactors for thermochemical energy storage applications.
Engineering↗
Support for climate policy researchers
In the past 2 years, the European Union and the United States announced plans to spend $573 and $391 billion, respectively, through 2030 on climate actions and passed landmark legislation such as the US Inflation Reduction Act. Although unprecedented in size and scope, these combined investments of $964 billion pale in comparison to the more than $4 trillion in global clean energy investment needed annually by 2030 to stay on track for net zero greenhouse gas emissions by 2050. Furthermore, to maximize the impact of this public money, efficient policies informed by independent, objective analysis will be needed. Yet scientists who commit to policy-relevant research face unique challenges that must be addressed.
54 ENVIRONMENTAL SCIENCES↗
On the Effectiveness of Neural Operators at Zero-Shot Weather Downscaling [SWR-25-20]
Code repository for the experiments performed in the paper: On the Effectiveness of Neural Operators at Zero-Shot Weather Downscaling (https://doi.org/10.1017/eds.2025.11) Overall, our work investigates the zero-shot downscaling potential of neural operators. To summarize, our contributions are: 1. We provide a comparative analysis based on two challenging weather downscaling problems, between various neural operator and non-neural-operator methods with large upsampling factors (e.g., 8x and 15x) and fine grid resolutions (e.g., 2 km × 2 km wind speed). 2. We examine whether neural operator layers provide unique advantages when testing downscaling models on upsampling factors higher than those seen during training, i.e., zero-shot downscaling. Our results instead show the surprising success of an approach that combines a powerful transformer-based model with a parameter-free interpolation step at zero-shot weather downscaling. 3. We find that this Swin-Transformer-based approach mostly outperforms all neural operator models in terms of average error metrics, whereas an enhanced super-resolution generative adversarial network (ESRGAN)-based approach is better than most models in capturing the physics of the system, and suggests their use in future work as strong baselines. However, these approaches still do not capture variations at smaller spatial scales well, including the physical characteristics of turbulence in the HR data. This suggests a potential for improvement in transformer or GAN-based methods and neural-operator-based methods for zero-shot weather downscaling.
Sinha, Saumya [National Renewable Energy Laborator↗
IDAES Enterprise: Generation Expansion Planning with Enhanced Requirements for Capacity Adequacy Under Renewable Intermittency
Achieving net zero carbon emissions likely requires future power systems to integrate new, flexible energy technologies to accommodate higher levels of capacity from variable renewable energy sources. To determine the optimal deployment of new electricity capacity and to study the likelihood of deployments of new energy technologies, an expansion planning model has been developed as part of the IDAES-Enterprise suite of grid models. The Generation Expansion Planning (GEP) model is a multi-period model in which investment decisions occur yearly, and a Unit Commitment (UC) problem is examined on an hourly timescale. To reduce computational complexity of the GEP model, the UC problem is solved for average “representative days” which leaves out extreme, but relatively common, scenarios in which low renewable generation occurs, leaving the system with inadequacy in capacity. The IDAES-Enterprise GEP model has been modified to include these extreme scenarios while keeping the model reasonably tractable. Specifically, a lazy constraint technique was implemented to check for capacity adequacy on an hourly basis over a large data set of aligned load-wind-solar profiles. As a vast majority of the capacity constraints will not be violated, the technique lowers computational expense by searching for violated capacity constraints over an “iterative manner,” adding those infeasible constraints back into the model. Results on a test case of the Southwest Power Pool shows that the lazy constraint technique significantly reduces retirements and increases installments of natural gas combined cycles and flexible natural gas units. It also reduces some retirements of coal units. These modifications provide a more reasonable estimation of required dispatchable power generation capacity to ensure feasibility during peak net load.
Liu, Peng↗
Fossil Fuel Transitions Framework: Case Studies of the Decision-Making Process for Energy and Economic Development Pathways
Each community is unique, and transitions must be tailored to local and national contexts, with recognition that access to financing is a key differentiator between wealthy and low-to-middle income countries. This analysis examines six community fossil fuel transitions in two different country contexts to provide insights on inclusive processes and decision-making criteria that bring forth positive outcomes for the communities. In both the United States and Chile, a coordination mechanism is established across government agencies and the importance of stakeholder engagement is recognized. In many cases, the government, local community groups, and electric utility or industry players have a critical role in transition planning and support.
29 ENERGY PLANNING, POLICY, AND ECONOMY↗
Studies of heat source driven natural convection
Natural convection energy transport in a horizontal layer of internally heated fluid with a zero heat flux lower boundary, and an isothermal upper boundary, has been studied. Quantitative information on the time-mean temperature distribution and the fluctuating component of temperature about the mean temperature in steady turbulent convection are obtained from a small thermocouple inserted into the layer through the upper bounding plate. Data are also presented on the development of temperature at several vertical positions when the layer is subject to both a sudden increase and to a sudden decrease in power input. For changes of power input from zero to a value corresponding to a Rayleigh number much greater than the critical linear stability theory value, a slight hysteresis in temperature profiles near the upper boundary is observed between the heat-up and cool-down modes.
Kulacki, F. A.↗
Analytical studies of ultrashort optical pulse propagation in a resonant absorbing medium
Resonant absorption in a laser pulse can be reduced to zero if the trailing part induces stimulated emission and returns the absorbed energy back to the pulse. This kind of effect is called Self-Induced Transparency (SIT). Analytic descriptions of short pulse propagation in a resonant medium, based on Slowly Varying Envelope Approximation (SVEA) and in linear media, have been extended in studies of SIT along two principal directions: First, to improve the SVEA by introducing Short Pulse Approximation (SPA); and second, to consider the effect of nonlinear refractive index.
Lee, C. T.↗
Asymptotic form of the charge exchange cross section in the three body rearrangement collisions
A three body general rearrangement collision is considered where the initial and final bound states are described by the hydrogen-like wave functions. Mathematical models are developed to establish the relationships of quantum number, the reduced mass, and the nuclear charge of the final state. It is shown that for the low lying levels, the reciprocal of n cubed scaling law at all incident energies is only approximately satisfied. The case of the symmetric collisions is considered and it is shown that for high n and high incident energy, E, the cross section behaves as the reciprocal of E cubed. Zeros and minima in the differential cross sections in the limit of high n for protons on atomic hydrogen and positrons on atomic hydrogen are given.
Omidvar, K.↗
Energization of polar cusp electrons at the noon meridian
Observations of electron energization in the polar cusp demonstrate the influence of the sign of the elevation angle of the interplanetary magnetic field (IMF) on the polar cusp electron spectra; the evidence indicates that the energization process occurs only at the near-noon hours of local time. The observations were made by an electrostatic analyzer on board the polar-orbiting Ariel-4 satellite. In particular, the electron intensities noted at energies greater than about 700 eV when the IMF elevation angle exceeded zero deg show an enhancement in comparison with the intensities registered at IMF elevation angles less than zero deg.
Craven, J. D.↗
Applications of high power lasers
The use of computer generated, reflection holograms in conjunction with high power lasers for precision machining of metals and ceramics was investigated. The Reflection holograms which were developed and made to work at both optical wavelength (He-Ne, 6328 A) and infrared (CO2, 10.6) meet the primary practical requirement of ruggedness and are relatively economical and simple to fabricate. The technology is sufficiently advanced now so that reflection holography could indeed be used as a practical manufacturing device in certain applications requiring low power densities. However, the present holograms are energy inefficient and much of the laser power is lost in the zero order spot and higher diffraction orders. Improvements of laser machining over conventional methods are discussed and addition applications are listed. Possible uses in the electronics industry include drilling holes in printed circuit boards making soldered connections, and resistor trimming.
Angus, J. C.↗
Pressure and temperature dependences of the reaction of OH with nitric acid
Rate constants for the reaction of OH with HNO3 have been measured by using a laser flash photolysis resonance absorption technique at 298 and 248 K in the presence of 10-730 Torr of He, N2, and SF6. A dependence on total pressure was observed with rate constant values increasing at 298 K from 1.11 x 10 to the -13th cu cm/molecule/s at 10 Torr to 1.45 x 10 to the -13th cu cm/molecule/s at 730 Torr, and at 248 K from 1.87 x 10 to the -13th cu cm/molecule/s at 10 Torr to 3.07 x 10 to the -13th cu cm/molecule/s at 730 Torr with helium as the diluent gas. Falloff behavior occurred at lower pressures with SF6 or N2 as the diluent gas. Extrapolated zero pressure rate constants were determined and correspond to an Arrhenius activation energy of E/R = -710 K.
Stachnik, R. A.↗
How important is correlation in the description of the Ni-H2O interaction
Using very large basis sets, which can accurately describe the polarizability of Ni and H2O and the dipole moment of H2O, the dipole-induced-dipole interaction is shown to be more than 50 percent of the about 4.8 kcal/mole bonding. Dispersion is found to account for the remainder of the bonding; this is significantly less than in previous estimates. The superposition error at the SCF level is essentially zero, and only 0.5 kcal/mole at the SDCI level, and the binding energy has been corrected for this error.
Bauschlicher, Charles W., Jr.↗