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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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ML potentials enable fast TPS simulations ( e.g. , for alanine dipeptide) but may fail for complex cases like azobenzene isomerization. Adequate reference data and domain expertise are crucial for selecting test trajectories.
As a quaternary semiconductor, CZTS (Cu 2 ZnSnS 4 ) shows promise as a thin-film solar cell material. The constituent elements in CZTS are abundant and non-toxic, and CZTS has an ideal band gap (~1.5 eV) for solar cell applications, which produces a large absorption coefficient. Unfortunately, the low efficiencies and difficulties in synthesizing the desired crystallographic phase (kesterite) and the associated formation of antisite defects limit its deployment. Using theoretical and computational tools, we investigated these current limitations, explored strategies to resolve these issues, and developed design guidelines to improve the efficiency of CZTS-based sunlight absorbers. We first sought to understand the challenges associated with synthesizing the kesterite phase and proposed ways to favor kesterite growth, thus adding to the understanding of CZTS photovoltaics. We also analyzed the major limitations at the atomic scale lowering the efficiency of CZTS: the low open-circuit voltage (V oc ) and the short carrier lifetime, thus addressing the technical effectiveness of CZTS photovoltaics. We believe the latter is due to Shockley-Read-Hall (SRH) recombination centers associated with point defects. We also studied the electronic structure of interfaces and defects introducing such recombination centers, and explored doping strategies to reduce SRH recombination. Ultimately, these efforts will benefit the public by contributing to the development of cheap and efficient solar energy conversion technologies made from abundant, non-toxic materials.
Oak Ridge National Laboratory’s (ORNL’s) Buildings and Transportation Science Division (BTSD) plans to operate research engines fueled by ammonia in two engine test cells at the National Transportation Research Center (NTRC). A scientific need has recently emerged to evaluate the suitability of liquid anhydrous ammonia as a low-lifecycle-carbon fuel source for difficult-to-electrify transportation sectors, including the marine sector. Therefore, BTSD plans to install an ammonia storage and delivery system to 2360 HVC engine research labs L125 (Cell 3) and L111 (Cell 7) capable of delivering 35 and 75 lb/h, respectively. These laboratories are specifically designed to allow for engine and fuels research and development, and they have existing safety systems for mitigating risks associated with toxics and flammables. Anhydrous ammonia is toxic and flammable, and the system will use relatively large quantities compared with standard gas bottles. Ammonia is one of the most widely produced chemicals in the world, and the hazards associated with toxicity and flammability are well understood. Ammonia storage for use in engine research at NTRC is anticipated to take the form of an ammonia tank with capacity of 1,000 water gallons; this quantity will remain below the threshold quantity of 10,000 lb (~2,000 gal) used both by the US Environmental Protection Agency for reporting under the Emergency Planning and Community Right to Know Act and for Risk Management Program requirements, and also by the US Occupational Safety and Health Administration for Process Safety Management requirements. ORNL’s Environmental Protection Services Division was also consulted to verify that the quantities of ammonia anticipated to be used would be in compliance with environmental regulations. The Environmental Protection Services Division staff confirmed that the anticipated quantities fall below ORNL’s permit thresholds. However, because of the hazards associated with anhydrous ammonia, the quantities to be used, and the limited experience with similar quantities of ammonia at ORNL, BTSD decided to perform a hazard and operability (HazOp) study on the ammonia storage and delivery system.
Using 15.6 fb -1 of e + e - collision data collected at twenty-four center-of-mass energies from 4.0 to 4.6 GeV with the BESIII detector, the helicity amplitudes of the process e+e- → π+π-ω are analyzed for the first time. Born cross section measurements of two-body intermediate resonance states with statistical significance greater than 5σ are presented, such as f 0 (500), f 0 (980), f 2 (1270), f 0 (1370), b 1 (1235) ± , and ρ(1450) ± . In addition, evidence of a resonance state in e + e - → π + π - ω production is found. The mass of this state obtained by line shape fitting is about 4.2 GeV/c 2 , which is consistent with the production of ψ(4160) or Y(4220).
Powder metallurgy is a popular method of making raw powders into specific shaped samples. However, the pressure distribution and the microhardness difference within the sample are nonnegligible and unclear when the sample is long or exceeds a specific size. In this study, the long magnesium blocks, with a ratio of about 2.8 between the sample height and the sample side length, are successfully synthesized under three uniaxial and two biaxial conditions. Then, the sample hardness values on the outer surface and the center plane are tested to study the microhardness distribution. The modified analytical expression indicates that the normal pressure exponentially decreases along the compression direction, which is consistent with the hardness distribution trend. Because higher pressure leads to a more compact arrangement of the powders, more metal bonds are formed after sintering. During the first pressing, the sidewall pressure makes the surface hardness higher. The secondary reverse compression mainly improves the bottom and core hardness due to the re-orientation and re-location of the powders. The obtained relationship between the applied pressure and the hardness distribution is instructive in predicting and improving the sample quality.
We consider the hypothetical possibility that nonstationary glitch features in the noise of ground-based gravitational-wave detectors could be produced by small dark matter clumps that pass through the earth in the vicinity of gravitational-wave detectors. Here, we first derive the gravitational-wave strain that would be generated by the passage of such a dark matter clump. We find that the strain is primarily sourced by the Newtonian gravitational acceleration of the mirrors toward the clump and by the Shapiro time delay of the photons in the laser beams as they pass through the gravitational potential created by the dark matter clump. We also find that the Newtonian acceleration effect dominates the gravitational-wave strain for both ground and space-based interferometers. We then compare our dark matter clump, gravitational-wave strain model to 84 Koi-Fish glitches detected during the second observing run of the LIGO/Virgo/KAGRA Collaboration through a Markov chain Monte Carlo Bayesian analysis. We find that all glitches but nine can be confidently rejected as having originated from dark matter clumps. For the remaining glitches, the dark matter hypothesis cannot be excluded, and the maximum a posteriori parameters yield minimum densities of about 10 −7 g/cm 3 , within the model. These results allow us to place the first direct upper limits with gravitational-wave detectors on the local over-density of dark matter in the form of clumps in the local neighborhood of Earth, namely 𝜌 DM clumps ≲ 10 −15 g/cm −3 .
Recent studies show a face-centered cubic (fcc) to body-centered cubic (bcc) transformation along the shock Hugoniot for several metals (i.e., Cu, Au, and Ag). Here, we combine laser-shock compression of Cu foils on nanosecond timescales with in situ x-ray diffraction (XRD) to examine the microstructural changes with stress. We study the fcc phase and the phase transition from fcc to bcc (pressures greater than 180 GPa). Textural analysis of the azimuthal intensities from the XRD images is consistent with transformation into the bcc phase through the Pitsch-distortion mechanism. We use embedded atom model molecular dynamics simulations to determine the stability of the bcc phase in pressure–temperature space. Finally, our results indicate that the bcc phase is stabilized only at high temperatures and remains stable at pressures greater than 500 GPa.
Assessment of how the wintertime cloud seeding conditions over Utah's mountains may change provides essential information for the state to work on increasing its snowpack in the warmer climate. Here in this study, data from the National Center for Atmospheric Research's high-resolution, convection-permitting Weather Research and Forecasting model are used to evaluate suitable conditions for wintertime cloud seeding over Utah's mountains, and to estimate future changes to these conditions under a pseudo-global warming scenario. While previous studies have examined historical cloud seeding conditions, this is the first study that explores the impact of future climate change on these conditions. Based on two atmospheric variables commonly used in cloud-seeding operations, i.e. average temperature from the surface to 1 km above ground level (-20 °C≤T≤-6 °C) and vertically integrated supercooled liquid water (SLW > 0.01 mm), Utah's mountains are suitable for seeding more than 20% of the time during winter. A greater rate of suitability exists in the northern and Uinta Mountains. In the warmer climate under a high-emissions scenario, these seeding conditions may wane as the percentage of precipitating clouds suitable for seeding, about 60% under current conditions, would decline to about 40% across the state with significance. This projected decrease is due to rising temperatures and a decreased frequency of precipitation events. These findings imply that climate warming will narrow the window of opportunity for winter cloud seeding operation in Utah.
In this article we present a comparative atomic level study analyzing the vibrational excitation and dissociation of molecular nitrogen due to N 2 ( 1 Σ g + )+N( 4 S u ) and N 2 ( 1 Σ g + )+N 2 ( 1 Σ g + ) interactions governed by independently developed potential energy surfaces at the University of Minnesota and NASA Ames Research Center. Further, vibrational excitation was studied for N 2 +N 2 interactions from T=10000 to 25000 K and for N 2 +N from T=5000 to 30000 K. Nonequilibrium dissociation is studied from T=10000 to 30000 K under the quasi-steady-state condition for N 2 +N 2 and N 2 +N interactions. Finally, an inviscid Mach 20 dissociating nitrogen flow over a cylinder with a Knudsen number of 0.015 is carried out to study the impact of molecular interactions predicted by independently developed potential energy surfaces on a canonical hypersonic flow.
The rapid proliferation of large data centers brings both challenges and opportunities for grid reliability. The data center resources and their potential flexibility have the potential to contribute resources to grid operations. Through capabilities like energy shifting and resource coordination, data centers can help reduce their net demand on the transmission network, as well as provide additional grid services to support reliable operation on the grid. While transient and long-term grid planning and operations are the scenarios that draw most attention, the quasi-steady state timeseries (QSTS) operation of data centers and grid bring interesting scenarios that can help evaluate the data center controls to aid grid services. This work is focused on modeling data centers for QSTS applications – incorporating the AI data center load profiles and building on the PNNL digital twin model for the thermal management loads to enable simulation studies to reveal the impact of data center controls on grid performance. This includes the integration of a QSTS battery and natural gas generator model to incorporate local resource impacts to the system. The simulation study is performed with a modified IEEE 24-Bus transmission system. Scenarios are focused on evaluating the data center load impacts on the transmission system and leveraging both data center and local generation controls to mitigate those impacts and provide additional grid services. The data center controls revealed the ability to contribute to two main kinds of grid services: preventing congestion on a weak grid by coordinating the data center resources with the collocated BESS and onsite generation; and the ability to help the grid operations during stressed times of operation like during a contingency. Leveraging these and other capabilities has the potential to help data centers become grid responsive assets, aiding in both their integration into the power system and grid reliability.
In this work, we study the network locality improvements that can be achieved by using co-packaged optics in data center and high-performance computing (HPC) networks. The increased escape bandwidth offered by co-packaged optics can enable switches with speeds of 51.2 Tb/s and beyond. From a network architecture perspective, the key advantages of introducing co-packaged optics at the switch points include the implementation of large-scale topologies of >12,000 end points with 4× higher bisection bandwidth and the reduction of the required number of switches by >40% compared with state-of-the-art approaches. From a network operation perspective, improved network locality and faster operation can be achieved since the higher-radix switches can mitigate the impact of network contention. Placing applications under fewer leaf switches reduces the number of packets that cross the spine switches in a leaf-spine topology. The proposed scheme is evaluated via discrete-event simulations: we initially evaluate the network locality properties of the system by using virtual-machine traces from a production data center, and we subsequently quantify the performance improvements by simulating an all-to-all pattern for a variety of message sizes over a number of nodes. The results suggest that co-packaged optics form a promising solution for keeping up with bandwidth scaling in future networks. The virtual-machine analysis shows that large-scale applications can be placed under up to 50% fewer first-level switches, while the network analysis shows speedups of up to 7.1, which translates to execution time reductions of up to 26% and 42.7% for applications with communication ratios of 0.3 and 0.5, respectively.
Modulating liquid-to-solid transitions and the resulting crystalline structure for tailored properties is much desired. Colloidal systems are exemplary to this end, but the fundamental knowledge gaps in relating the influence of intermolecular interactions to crystallization behavior continue to hinder progress. In this study, we address this knowledge gap by studying nucleation and growth in systems with modified Lennard-Jones potential. Specifically, we study the commonly used 12-6 potential and a softer 7-6 potential. The thermodynamic state point for the study is chosen such that both systems are investigated at the same level of supercooling and pressure. Under these conditions, we find that the nucleation rate for both systems is comparable. Interestingly, the nucleation pathways and resulting crystal structures are different. In the 12-6 system, nucleation and growth occur predominantly through the FCC structure. Softening the potential alters the critical nucleus composition and introduces two distinct nucleation pathways. One pathway predominantly leads to the nucleus with a body-centered cubic (BCC) structure, while the other favors the face-centered cubic (FCC) arrangement. Our study illustrates that polymorph selection can be achieved through modifications to intermolecular interactions without impacting nucleation kinetics. The results have significant implications in designing approaches for polymorph selection and modulating self-assembly mechanisms.
Accurate estimation of the partial atomic charges on metal centers is useful for understanding electronic and catalytic properties of materials. However, different methods of calculating these charges may give quite different results; this issue has been more widely studied for molecules than for solids. Here we study the charges on the metal centers of a test set of 18 solids containing transition metals by using density functional theory with several density functionals (PBE, PBE+U, TPSS, revTPSS, HLE17, revM06-L, B3LYP, B3LYP*, and other exchange-modified B3LYP functionals) and four charge models (Bader, Hirshfeld, CM5, and DDEC6). The test set contains 12 systems with nonmagnetic metal centers (eight metal oxides (MO 2 ), two metal sulfides (MS 2 ), and two metal selenides (MSe 2 )) and six ferromagnetic transition metal complexes. Our study shows that, among the four types of charges, Bader charges are the highest and Hirshfeld charges are the lowest for all the systems, regardless of the functional being used. The CM5 charges are bigger than DDEC6 charges for MX 2 with M = Ti or Mo and X = S or Se, but for the other 14 cases they are lower. We found that the most of the systems are sensitive to the Hubbard U parameters in PBE+U and to the percentage X of Hartree–Fock exchange in exchange-modified B3LYP; as we increase U or X, the charges on the metal atoms in MX 2 increase steadily. Testing different density functionals shows charges calculated with higher Hubbard U parameters in PBE+U are comparable to B3LYP (with 20% Hartree–Fock exchange). Among four meta-GGA functionals studied, the charges with HLE17 have the closest agreement with B3LYP. In conclusion, the variation of charges with choice of charge model is greater than the variation with choice of density functional.
We combine micromagnetic simulations and nitrogen-vacancy (NV) defect center spin relaxometry measurements to study magnon modes in inhomogeneous spin textures. A thin, micrometer-scale ferromagnetic disk is magnetized in a vortex state in which the magnetization curls around a central core. Micromagnetic simulations show that at zero applied field, the magnetization dynamics of the disk consist of a low frequency gyrotropic mode and higher frequency azimuthal magnon modes, all far detuned from the NV spin transition frequencies. An in-plane static magnetic field breaks the azimuthal symmetry of the vortex state, resulting in the magnon modes transforming in frequency and spatial profile as the field increases. Experimentally, we probe the dynamics of vortex magnetization as a function of applied in-plane static field and ac driving frequency by optically monitoring a nearby NV defect center spin. At certain values of the applied magnetic field, we observe enhanced spin relaxation when driving at twice the frequency of the NV ground state spin transition in optically detected magnetic resonance measurements. We attribute this effect to parallel pumping of a magnon mode in the disk producing magnons at half the excitation frequency. Micromagnetic simulations support this finding, showing spatial and spectral overlap of a confined magnon mode and an NV spin transition, with sufficient interaction strength to explain the observed signal.
Local lattice distortions (LLD) and structural stability of body-centered cubic (bcc) Nb–Ta–Ti–Hf high-entropy alloys (HEAs) are studied as functions of composition employing ab initio density-functional theory calculations, with specific focus on the role of the relative concentrations of group IV (Ti and Hf) versus group V (Nb and Ta) elements. Calculated results are presented as a function of composition x in Nb x Ta 0.25 Ti (0.75-x)/2 Hf (0.75-x)/2 alloys, for elastic moduli, phonon spectral functions, LLD and structural energy differences for the bcc and competing hexagonal close-packed (hcp) and ω phases. The results highlight the important role of group V elements and LLD in stabilizing the bcc structure. They further reveal how composition x can be tuned to alter both the magnitude of the LLD and structural energy differences. Specifically, the magnitude of the structural energy differences, and elastic and dynamic stability of the bcc phase, are enhanced with increasing x, while the LLD increase in magnitude as this concentration is decreased. The results also show evidence of correlated LLD at lower values of x, reflecting local structural distortions towards the ω phase, but not hcp. The degree of ω-collapse is nevertheless partial i.e., transformation towards this phase is not observed to be complete due to the presence of Ta and Nb. At lower values of x we further find an energy landscape characterized by multiple, nearly degenerate local energy minima for different values of the LLD.
Particles are accelerated to very high, non-thermal energies during explosive energy-release phenomena in space, solar, and astrophysical plasma environments. While it has been established that magnetic reconnection plays an important role in the dynamics of Earth’s magnetosphere, it remains unclear how magnetic reconnection can further explain particle acceleration to non-thermal energies. Here we review recent progress in our understanding of particle acceleration by magnetic reconnection in Earth’s magnetosphere. With improved resolutions, recent spacecraft missions have enabled detailed studies of particle acceleration at various structures such as the diffusion region, separatrix, jets, magnetic islands (flux ropes), and dipolarization front. With the guiding-center approximation of particle motion, many studies have discussed the relative importance of the parallel electric field as well as the Fermi and betatron effects. However, in order to fully understand the particle acceleration mechanism and further compare with particle acceleration in solar and astrophysical plasma environments, there is a need for further investigation of, for example, energy partition and the precise role of turbulence.
The NV - color center in diamond has been demonstrated as a powerful nanosensor for quantum metrology due to the sensitivity of its optical and spin properties to external electric, magnetic, and strain fields. In view of these applications, we use quantum embedding to derive a many-body description of strain- and electric-field-induced Stark effects on the NV - center. Here, we quantify how strain longitudinal to the axis of NV - shifts the excited states in energy, while strain with a component transverse to the NV - axis splits the degeneracies of the 3 E and 1 E states. The largest effects are for the optically relevant 3 E manifold, which splits into E x and E y with transverse strain. From these responses we extract strain susceptibilities for the E x/y states within the quasilinear regime. Additionally, we study the many-body dipole matrix elements of the NV - and find a permanent dipole 1.6 D at zero strain, which is somewhat smaller than that obtained from recent density functional theory calculations. We also determine the transition dipole between the E x and E y and how it evolves with strain.
Supported cobalt phthalocyanines (CoPc) are promising catalysts for CO 2 reduction, a critical process for mitigating greenhouse gas emissions. Enhancing the catalytic performance of CoPc involves modifying the interaction between the cobalt center and intermediate species. This study focuses on the effects of tert-butyl substitution on CoPc using (tert-butyl) 4 CoPc, where the substitution can both directly alter the molecule’s intramolecular electronic structure and indirectly alter it by the bulky group weakening the interaction with the support. Toward this end, we investigated the structural and chemical properties of (tert-butyl) 4 CoPc on a Ag(111) surface at the single-molecule level using three-dimensional atomic force microscopy (AFM) with a CO-terminated tip and discussed them in comparison with data for unmodified CoPc and amino-substituted CoPc. Notably, distance-dependent force measurements revealed anomalies in the tert-butyl groups’ force curves, attributed to their rotational flexibility. The tert-butyl (t-butyl) groups were also observed to increase the attraction of the central Co atom to CO, but this effect was attributed largely to enhanced interactions of the back of the tip with the peripheral t-butyl groups. In conclusion, while this longer-range interaction would not be expected to impact the interaction of small molecules with the catalytic center, the results reveal the ability of AFM to characterize longer range environmental interactions that can enhance adsorption and subsequent reactions of larger molecules, as well as the role side chains that offer configurational adaptability may play in these interactions.