Accelerated Exploration of Empty Material Compositional Space: Mg–Fe–B Ternary Metal Borides
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Zhang, Zhen↗
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Quantum simulation of hyperbolic space with circuit quantum electrodynamics: From graphs to geometry
We show how quantum many-body systems on hyperbolic lattices with nearest-neighbor hopping and local interactions can be mapped onto quantum field theories in continuous negatively curved space. Here, the underlying lattices have recently been realized experimentally with superconducting resonators and therefore allow for a table-top quantum simulation of quantum physics in curved background. Our mapping provides a computational tool to determine observables of the discrete system even for large lattices, where exact diagonalization fails. As an application and proof of principle we quantitatively reproduce the ground state energy, spectral gap, and correlation functions of the noninteracting lattice system by means of analytic formulas on the Poincaré disk, and show how conformal symmetry emerges for large lattices. This sets the stage for studying interactions and disorder on hyperbolic graphs in the future. Importantly, our analysis reveals that even relatively small discrete hyperbolic lattices emulate the continuous geometry of negatively curved space, and thus can be used to experimentally resolve fundamental open problems at the interface of interacting many-body systems, quantum field theory in curved space, and quantum gravity.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Code to map Xray reflectivity data from real space to reciprocal space
Code to map X-ray reflectivity data from real space to reciprocal space. The code is written as a Jupyter notebook. Example data are included as a separate file (example_data.csv). These data were collected on a Panalytical XRD system. As a first step, run all cells in the notebook. Opportunities are identified for users to make their own choices for choosing the boundaries of the region of interest to estimate background. A simple algorithm is used to estimate background from the outer regions of the data collection region, interpolating the result inside the region of interest. The background is removed and then the data mapped to Qx-Qz (reciprocal space) coordinates. The results are written as NumPy binary and Matlab formatted files.
Fitzsimmons, Michael [Oak Ridge National Lab. (ORN↗
Ocean Energy: Markets - Currency - Impact. Dimension of & Choices in the Technology Development Space: Preprint
This paper presents considerations of the employment of ocean wave energy to support different energy demand side applications. The key aspect in these considerations is the wave energy supported achievable positive impact and associated tangible contribution in service of common societal good and of the natural commons. The level of impact that can be delivered is dependent on both, the level of contribution of the supported energy use application, and the compatibility and unique suitability of the wave energy resource and its characteristics with the needs of the application. Thus, a variety of ocean wave energy markets, the key value indicators or "currency' in which these markets trade the value delivered and the achievable positive impact, are reflected upon. Ocean wave energy supported acquisition of high quality ocean system data across a wide spectrum of system properties is identified as a highly impactful application enabling and/or improving a comprehensive range of impactful ocean system activities. The technology development process towards these markets and desired impacts requires relevant technology development progress guidance and metrics. Going beyond technology readiness levels and technology performance levels, the notion of further technology development progress scales towards high impact and high contribution are proposed. These scales and the associated technology properties can be regarded as additional technology development dimensions to span-up the technology development space in which desired system capability and functional requirement choices and subsequent ideation, innovation, research and technology development decisions can and are to be made.
data market↗
Sierra Space Technology Collaboration-Advanced Manufacturing of Thermal Protection System Tiles for Space Plane Atmospheric Reentry
Thermal protection systems (TPS) constitute a major material, engineering, and manufacturing challenge for space access. Atmospheric re-entry generates very high heats and requires advanced materials to withstand such conditions. Combining the required materials and integrating them into the vehicle is a major engineering undertaking that often must use creative designs to accommodate the selected materials and systems. Likewise, the manufacture of TPS is costly and challenging; it requires a combination of materials in a range of complex and unique shapes with specialized process conditions. Compounding these challenges, for harsh re-entry profiles or on high heat flux regions of the vehicle, even state of the art TPS is effectively single use and thereby creating a strong economic incentive to improve the TPS materials, integration, and manufacture. This work focuses on the use of ceramic modifications to TPS materials thereby allowing multi flight capability.
99 GENERAL AND MISCELLANEOUS↗
Nonadiabatic Dynamics in a Continuous Circularly Polarized Laser Field with Floquet Phase-Space Surface Hopping
Non-adiabatic chemical reactions involving continuous circularly polarized light (cw CPL) have not attracted as much attention as dynamics in unpolarized/linearly polarized light. However, including circularly (in contrast to linearly) polarized light allows one to effectively introduce a complex-valued time-dependent Hamiltonian, which offers a new path for control or exploration through the introduction of Berry forces. Here, we investigate several inexpensive semiclassical approaches for modeling such nonadiabatic dynamics in the presence of a time-dependent complex-valued Hamiltonian, beginning with a straightforward instantaneous adiabatic fewest-switches surface hopping (IA-FSSH) approach (where the electronic states depend on position and time), continuing to a standard Floquet fewest switches surface hopping (F-FSSH) approach (where the electronic states depend on position and frequency), and ending with an exotic Floquet phase-space surface hopping (F-PSSH) approach (wherethe electronic states depend on position, frequency, and momentum). Using a set of model systems with time-dependent complex-valued Hamiltonians, we show that the Floquet phase- space adiabats are the optimal choice of basis as far as accounting for Berry phase effects and delivering accuracy. Furthermore, the F-PSSH algorithm sets the stage for modeling nonadiabatic dynamics under strong externally pumped circular polarization in the future.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Overview of the distributed image processing infrastructure to produce the Legacy Survey of Space and Time
The Vera C. Rubin Observatory is preparing to execute the most ambitious astronomical survey ever attempted, the Legacy Survey of Space and Time (LSST). Currently the final phase of construction is under way in the Chilean Andes, with the Observatory’s ten-year science mission scheduled to begin in 2025. Rubin’s 8.4-meter telescope will nightly scan the southern hemisphere collecting imagery in the wavelength range 320–1050 nm covering the entire observable sky every 4 nights using a 3.2 gigapixel camera, the largest imaging device ever built for astronomy. Automated detection and classification of celestial objects will be performed by sophisticated algorithms on high-resolution images to progressively produce an astronomical catalog eventually composed of 20 billion galaxies and 17 billion stars and their associated physical properties. In this article we present an overview of the system currently being constructed to perform data distribution as well as the annual campaigns which reprocess the entire image dataset collected since the beginning of the survey. These processing campaigns will utilize computing and storage resources provided by three Rubin data facilities (one in the US and two in Europe). Each year a Data Release will be produced and disseminated to science collaborations for use in studies comprising four main science pillars: probing dark matter and dark energy, taking inventory of solar system objects, exploring the transient optical sky and mapping the Milky Way. Also presented is the method by which we leverage some of the common tools and best practices used for management of large-scale distributed data processing projects in the high energy physics and astronomy communities. We also demonstrate how these tools and practices are utilized within the Rubin project in order to overcome the specific challenges faced by the Observatory.
79 ASTRONOMY AND ASTROPHYSICS↗
Real-space representation of the quasiparticle self-consistent GW self-energy and its application to defect calculations
The quasiparticle self-consistent (QS) GW (G for Green's function, W for screened Coulomb interaction) approach incorporates the corrections of the quasiparticle energies from their Kohn-Sham density functional theory (DFT) eigenvalues by means of an energy-independent and Hermitian self-energy matrix usually given in the basis set of the DFT eigenstates. By expanding these into an atom-centered basis set (specifically here the linearized muffin-tin orbitals) a real space representation of the self-energy corrections becomes possible. In this work, We show that this representation is relatively short-ranged. This offers opportunities to construct the self-energy of a complex system from parts of the system by a cut-and-paste method. Specifically for a point defect, represented in a large supercell, the self-energy can be constructed from those of the host and a smaller defect-containing cell. The self-energy of the periodic host can be constructed simply from a GW calculation for the primitive cell. We show for the case of the As Ga in GaAs that the defect part can already be well represented by a minimal eight-atom cell and allows us to construct the self-energy for a 64-atom cell in good agreement with direct QSGW calculations for the large cell. Using this approach to an even larger 216-atom cell shows the defect band approaches an isolated defect level. The calculations also allow us to identify a second defect band which appears as a resonance near the conduction band minimum. The results on the extracted defect levels agree well with Green's function calculations for an isolated defect and with experimental data.
36 MATERIALS SCIENCE↗
Interplay of effects of neutron skins in coordinate space and proton skins in momentum space on emission of hard photons in heavy-ion collisions near the Fermi energy
Within an isospin- and momentum-dependent Boltzmann-Uehling-Uhlenbeck transport model, we investigate the hard photons emission from neutron-proton bremsstrahlung in the reaction system of 208 Pb + 208 Pb around Fermi energy. Effects of neutron skins in coordinate (r) space and proton skins in momentum (k) space on the time evolution, the angular distribution, and the transverse momentum spectra of hard photons with different energies are studied. It is shown that the emission of direct hard photons is sensitive to the neutron skin, which has larger effects for more energetic hard photons. Meanwhile, we find that the proton skins have an important influence on the emission of direct hard photons, and its effect is actually even larger than that of neutron skins. Furthermore, it needs to take the effect of proton skins into account when we determine the size of neutron skins by comparing transport mode predictions of hard photons with the corresponding experimental measurements.
190 ≤ A ≤ 219↗
Approaches for effective negative pressure isolation space control to minimize airborne transmission of contaminants in residential homes
Controlling airborne transmission of contaminants including respired viruses such as SARS-CoV-2 is necessary to protect occupants living in the same house with a contagious person. The effectiveness of interventions requiring minor efforts that create a negative pressure isolation zone (IZ) for a contagious person has yet to be systematically tested for residential homes. In this study, ASHRAE Standard 170, which offers guidance for negative pressure isolation space control in healthcare facilities, was used in developing practical and attainable recommendations for residential single-family homes. The relative effectiveness of several control strategies was evaluated through experimentally conducting 17 different test cases in a manufactured single-family house laboratory. These cases were designed based on various heating, ventilation and air-conditioning (HVAC) operating scenarios, intervention measures including closing the IZ door and/or sealing over supply and return air grilles in the IZ, and utilization of bathroom exhaust or portable window fans for pressure control. Four out of 17 test cases were identified as having the potential for strong containment with adequate depressurization in the IZ. The most effective IZ depressurization was achieved through continuously operating the exhaust fan in the bathroom attached to the IZ, by installing a portable window fan that extracted air out of the IZ, and a portable room air conditioner with the AC unit exhaust duct installed in one of the IZ windows.
Construction & Building Technology↗
Data for "Observation of Real-Space Dynamic Electron Correlation in Beryllium"
We studied the electron dynamic correlation using inelastic X-ray scattering measurements. The data files contain a 2D array of numeric data that is used to produce the figures in the paper, "Observation of Real-space Dynamic Electron Correlation in Beryllium."
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Harvesting Planck radiation for free-space optical communications in the long-wave infrared band
We demonstrate a free-space optical communication link with an optical transmitter that harvests naturally occurring Planck radiation from a warm body and modulates the emitted intensity. The transmitter exploits an electro-thermo-optic effect in a multilayer graphene device that electrically controls the surface emissivity of the device resulting in control of the intensity of the emitted Planck radiation. We design an amplitude-modulated optical communication scheme and provide a link budget for communications data rate and range based on our experimental electro-optic characterization of the transmitter. Finally, we present an experimental demonstration achieving error-free communications at 100 bits per second over laboratory scales.
Weinstein, Haley A.↗
Exact THD Calculations Applied to Minimize Space Harmonic Content of Winding and Rotor Magnetic Fields
Not provided.
Energy & Fuels↗
Cell-Free Exploration of the Natural Product Chemical Space
Not provided.
Biochemistry & Molecular Biology↗
Vapor-Fed Cathode Microbial Electrolysis Cells with Closely Spaced Electrodes Enables Greatly Improved Performance
Hydrogen can be electrochemically produced in microbial electrolysis cells (MECs) by current generated from bacterial anodes with a small added voltage. MECs typically use a liquid catholyte containing a buffer or salts. However, anions in these catholytes result in charge being balanced predominantly by ions other than hydroxide or protons, leading to anode acidification. To enhance only hydroxide ion transport to the anode, we developed a novel vapor-fed MEC configuration lacking a catholyte with closely spaced electrodes and an anion exchange membrane to limit the acidification. This MEC design produced a record-high sustained current density of 43.1 ± 0.6 A/m 2 and a H 2 production rate of 72 ± 2 LH 2 /L-d (cell voltage of 0.79 ± 0.00 V). There was minimal impact on MEC performance of increased acetate concentrations, solution conductivity, or anolyte buffer capacity at applied voltages up to 1.1 V, as shown by a nearly constant internal resistance of only 6.8 ± 0.3 mΩ m 2 . At applied external voltages >1.1 V, the buffer capacity impacted performance, with current densities increasing from 28.5 ± 0.6 A/m 2 (20 mM phosphate buffer solution (PBS)) to 51 ± 1 A/m 2 (100 mM PBS). Furthermore, these results show that a vapor-fed MEC can produce higher and more stable performance than liquid-fed cathodes by enhancing transport of hydroxide ions to the anode.
anion exchange membrane↗
Probing charge density in materials with atomic resolution in real space
The charge distribution in materials at the nanoscale can often explain the origin of macroscopic properties such as localized conductivity or the plasmonic response and illuminate more fundamental changes in the microscopic structure such as changes in chemical bonding characteristics. Previously, direct visualization of the charge density with high spatial resolution was often a missing link in the formation of structure–property relationships, especially in heterogeneous materials systems. Furthermore, recent advancements in microscopy technology have enabled researchers to visualize the charge distribution in materials down to subatomic length scales. In this Technical Review, we discuss the developments in high-resolution real-space charge distribution imaging using diffraction techniques and electron microscopy, with a focus on the recent advancement of four-dimensional scanning transmission electron microscopy, electron holography, and applications to materials interfaces.
Electronic properties and materials↗
Guiding the design of oxidation-resistant Fe-based single atom alloy catalysts with insights from configurational space
The high activity and selectivity of Fe-based heterogeneous catalysts toward a variety of reactions that require the breaking of strong bonds are offset in large part by their considerable instability with respect to oxidative deactivation. While it has been shown that the stability of Fe catalysts is considerably enhanced by alloying them with precious metals (even at the single-atom limit), rational design criteria for choosing such secondary metals are still missing. Since oxidative deactivation occurs due to the strong binding of oxygen to Fe and reduction by adsorbed hydrogen mitigates the deactivation, we propose here to use the binding affinity of oxygen and hydrogen adatoms as the basis for rational design. As it would also be beneficial to use cheaper secondary metals, we have scanned over a large subset of 3d–5d mid-to late transition metal single atoms and computationally determined their effect on the oxygen and hydrogen adlayer binding as a function of chemical potential and adsorbate coverage. We further determine the underlying chemical origins that are responsible for these effects and connect them to experimentally tunable quantities. Our results reveal a reliable periodic trend wherein oxygen binding is weakened greatest as one moves right and down the periodic table. Hydrogen binding shows the same trend only at high (but relevant) coverages and otherwise tends to have its binding slightly increased in all systems. Trends with secondary metal coverage are also uncovered and connected to experimentally tunable parameters.
Hensley, Alyssa↗