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Charge singlets and orbital-selective charge density wave transitions

The possibility of “orbitally selective Mott transitions” within a multiband Hubbard model, in which one orbital with large on-site electron-electron repulsion U 1 is insulating and another orbital, to which it is hybridized, with small U –1 , is metallic, is a problem of long-standing debate and investigation. In this paper we study an analogous phenomenon, the coexistence of metallic and insulating bands in a system of orbitals with different electron-phonon coupling. To this end, we examine two variants of the bilayer Holstein model: a uniform bilayer and a “Holstein-metal interface” where the electron-phonon coupling, λ, is zero in the “metallic” layer. In the uniform bilayer Holstein model, charge density wave (CDW) order dominates at small interlayer hybridization t 3 , but decreases and eventually vanishes as t 3 grows, providing a charge analog of singlet (spin liquid) physics. In the interface case, we show that CDW order penetrates into the metal layer and forms long-range CDW order at an intermediate ratio of inter- to intralayer hopping strengths, 1.4 ≲ t 3 /t ≲ 3.4. Furthermore, this is consistent with the occurrence of an “orbitally selective CDW” regime at weak t3 in which the layer with λ 1 ≠ 0 exhibits long-range charge order, but the “metallic layer” with λ –1 = 0, to which it is hybridized, does not.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Unexpected Hydricity of a Bis-Carbene Iridium Complex Provides Insight into Electronic Structure Impacts on Hydride Donor Ability

The hydricity (ΔG° H– ), or hydride donor ability, of a transition metal complex is a thermodynamic parameter which can aid in the design and interpretation of various catalytic reactions that involve hydride transfer as a key step. In an attempt to generate a strong hydride donor, the bis-carbene ligand 3,3′-methylenebis(1-methyl-imidazol-2-ylidene) (“bis-mim”) was installed in an iridium hydride complex, [Cp*Ir(bis-mim)H] + . Experimental and computational studies show that [Cp*Ir(bis-mim)H] + is actually a relatively weak hydride donor, however. To understand why the complex is an unexpectedly weak hydride donor, experimental and computational studies probing the steric and electronic effects on hydricity were conducted. Steric factors had a minimal impact on thermodynamic hydricity but dampened kinetic hydricity. In conclusion, the poor thermodynamic hydride donor ability can be attributed to an electronic structure that results in relatively long Cp*−Ir bonds, an unusually high Ir–H BDFE and pK a values that have an outsized influence on thermochemical cycles for hydricity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Electron correlation and incipient flat bands in the Kagome superconductor CsCr 3 Sb 5

Correlated kagome materials exhibit a compelling interplay between lattice geometry, electron correlation, and topology. In particular, the flat bands near the Fermi level provide a fertile playground for novel many-body states. Here we investigate the electronic structure of CsCr 3 Sb 5 using high-resolution angle-resolved photoemission spectroscopy and ab-initio calculations. Our results suggest that Cr 3d electrons are intrinsically incoherent, showing strong electron correlation amplified by Hund’s coupling. Notably, we identify incipient flat bands close to the Fermi level, which are expected to significantly influence the electronic properties of the system. Across the density-wave-like transition at 55 K, we observe a drastic enhancement of the electron scattering rate, which aligns with the semiconducting-like property at high temperatures. These findings establish CsCr 3 Sb 5 as a strongly correlated Hund’s metal with incipient flat bands near the Fermi level, which provides an electronic basis for understanding its novel properties compared to the weakly correlated AV 3 Sb 5 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

On FIRE mode in KSTAR

We report on the status of Fast Ion Regulated Enhancement (FIRE) mode experiments in the Korea Superconducting Tokamak Advanced Research. This regime is being developed for high-performance, steady-state operation which features a stationary ion internal transport barrier, enabling a central ion temperature approaching 10 keV to be sustained for up to 50 s, without the need for delicate profile control and with no significant impurity accumulation. As its key novelty lies in the significant contribution of fast ions that stabilize core turbulence, the regime has been named FIRE mode. To achieve this regime, neutral beam injection is applied at moderate power levels near the L–H power threshold, while maintaining low plasma density to avoid the L–H transition. The scenario is typically established in diverted magnetic configurations. The core features of FIRE mode were investigated through power balance analysis and fluctuation measurements, revealing a clear transport bifurcation in the ion channel. At the plasma edge, FIRE mode occasionally exhibits I-mode characteristics, particularly in unfavorable magnetic null configurations with q 95 ∼ 4, including the presence of weakly coherent modes. In terms of MHD activity, sawtooth oscillations are observed but appear to be stabilized during the high-performance phase. Fast ion-driven Alfvénic eigenmodes (AEs), indicated by strong frequency chirping near 200 kHz, are also observed. Additionally, lower-frequency MHD activities, distinct from the fast ion-driven AEs, are present and have some influence on plasma performance. The enhancement of core confinement is primarily attributed to fast ion effects, which were evaluated with respect to dilution, alpha stabilization, and resonant interactions with turbulence using gyrokinetic analyses. Among these, the dilution effect was found to be the most dominant. The characteristics of FIRE mode were compared with those of other hot ion plasma scenarios, such as supershot and hot ion mode. While they share many similarities, FIRE mode is distinguished by the accessibility to conditions with T i ≈ T e , presence of I-mode edge features, and its long-duration sustainment. Predictive simulations of FIRE mode were performed using integrated transport modeling with TRIASSIC, employing the TGLF anomalous transport model. These simulations confirmed the critical role of fast ions in achieving this regime. The future prospect of FIRE mode for application in fusion reactors is discussed, with an emphasis on possibly extending the regime to higher density operation.

FIRE mode↗

Sign-free determinant quantum Monte Carlo study of excitonic density orders in a two-orbital Hubbard-Kanamori model

While excitonic instabilities in multiorbital systems recently have come under scrutiny in a variety of transition-metal compounds, understanding emergence of these instabilities from strong electronic interactions has remained a challenge. In this work, we present a sign-problem-free determinant quantum Monte Carlo study of excitonic density orders in a half-filled two-orbital Hubbard-Kanamori model with broken orbital degeneracy, which accounts for the role of Hund's coupling in transition-metal compounds. For strong inverted (negative) Hund's exchange, we find numerical evidence for the emergence of excitonic density order, with competition between anti-ferro-orbital order and Q = (π, π) excitonic density order as a function of orbital splitting and Hund's coupling. While inverted Hund's coupling stabilizes a spin-singlet excitonic density phase for weak orbital splitting, positive Hund's coupling favors a spin-triplet excitonic density phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Advanced Electronic Structure Theories for Strongly Correlated Ground and Excited States

The aim of this project was to create widely applicable, numerically robust, and systematically improvable multireference theories based on the Driven Similarity Renormalization Group (DSRG). The DSRG is a many-body formalism recently developed in our lab that maps a complex problem involving strongly and weakly interacting electrons to a simpler one in which a few electrons interact strongly via "renormalized" interactions. During this project, we focused our efforts on developing a multireference version of the DSRG (MR-DSRG) applicable to a wide range of problems in theoretical chemistry, including the computation of global ground and excited potential energy surfaces, spin-splittings in transition metal complexes and predicting the interaction of near-degenerate electronically excited states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Characteristics of coronal shock waves and solar type 2 radio bursts

In the solar corona shock waves generated by flares and/or coronal mass ejections can be observed by radio astronomical methods in terms of solar type 2 radio bursts. In dynamic radio spectra they appear as emission stripes slowly drifting from high to low frequencies. A sample of 25 solar type 2 radio bursts observed in the range of 40 - 170 MHz with a time resolution of 0.1 s by the new radiospectrograph of the Astrophvsikalisches Institut Potsdam in Tremsdorf is statistically investigated concerning their spectral features, i.e, drift rate, instantaneous bandwidth, and fundamental harmonic ratio. In-situ plasma wave measurements at interplanetary shocks provide the assumption that type 2 radio radiation is emitted in the vicinity of the transition region of shock waves. Thus, the instantaneous bandwidth of a solar type 2 radio burst would reflect the density jump across the associated shock wave. Comparing the inspection of the Rankine-Hugoniot relations of shock waves under coronal circumstances with those obtained from the observational study, solar type 2 radio bursts should be regarded to be generated by weak supercritical, quasi-parallel, fast magnetosonic shock waves in the corona.

Mann, G.↗

Insights into the relation between vertical cloud structure and dynamics of three polar lows: Observations from COMBLE

The vertical structure of three polar lows is described using profiling radar, lidar, and passive remote sensors deployed at a coastal site in northern Norway. The data were collected as part of the Cold-air Outbreaks in the Marine Boundary Layer Experiment (COMBLE). These data are examined in the context of satellite imagery, operational weather radar reflectivity imagery, and output from the AROME-Arctic model. A comparison to satellite images shows that AROME-Arctic captured the polar lows well. All three polar lows form in marine cold-air outbreaks and are surrounded by open-cellular convection typical of such outbreaks. Two of the lows form in a forward shear environment, and one under reverse shear. Initially, the three polar lows are comma-shaped; two of them transition to be more spirali-form at their mature stage and have mostly cloud-free warm cores. The warm cores are the result of a warm-seclusion process. All three lows have stratiform precipitation bands, marked by little cloud liquid water, and rather high surface precipitation rate. The vertical drafts and turbulence in these stratiform clouds are generally weak. In conclusion, all three lows also have convective clouds, which have stronger vertical drafts, stronger turbulence, and pockets of high liquid water content.

54 ENVIRONMENTAL SCIENCES↗

Characterization of Cycle-Aged Commercial NMC and NCA Lithium-ion Cells: I. Temperature-Dependent Degradation

Lithium-ion batteries are widely used in applications from consumer electronic devices to stationary energy storage. Appropriate management of batteries is challenging due to limited data on their performance and materials degradation. Previous studies have focused on characterization of single cells under specific operating conditions. In the present work, commercial 18650 lithium-ion cells with LiNi x Mn y Co 1-x-y O 2 (NMC) and LiNi x Co y Al 1-x-y O 2 (NCA) positive electrodes were characterized by a wide range of electrochemical and materials techniques after cycling at 15, 25, or 35 °C to ∼80% capacity. The NCA cells exhibit weak temperature dependence in their cycle aging and materials degradation. The NMC cells exhibited increased capacity fade and materials degradation as ambient temperature decreased. All cells exhibited loss of lithium inventory as their primary degradation mode. However, the NCA cells only showed evidence of solid electrolyte interphase (SEI) growth whereas the NMC cells showed signs of Li plating at 15 °C, transitioning to SEI growth at 35 °C. The NMC cells displayed signs of loss of active material at the positive electrode at lower temperatures, suggesting that Li plating is correlated to additional processes that increase the rate of degradation. These results highlight the importance of avoiding broad generalizations about Li-ion battery temperature dependence.

25 ENERGY STORAGE↗

ICE/ISEE plasma wave data analysis

The interval reported on, from Jan. 1990 to Dec. 1991, has been one of continued processing and archiving of ICE plasma wave (pw) data and transition from analysis of ISEE 3 and ICE cometary data to ICE data taken along its cruise trajectory, where coronal mass ejections are the focus of attention. We have continued to examine with great interest the last year of ISEE 3's precomet phase, when it spent considerable time far downwind from Earth, recording conditions upstream, downstream, and across the very weak, distant flank bow shock. Among other motivations was the apparent similarity of some shock and post shock structures to the signatures of the bow wave surrounding comet Giacobini-Zinner, whose ICE-phase data was revisited. While pursuing detailed, second-order scientific inquiries still pending from the late ISEE 3 recordings, we have also sought to position ourselves for study of CME's by instituting a data processing format new to the ISEE 3/ICE pw detector. Processed detector output has always been summarized and archived in 24-hour segments, with all pw channels individually plotted and stacked one above the next down in frequency, with each channel calibrated separately to keep all data patterns equally visible in the plots, regardless of gross differences in energy content at the various frequencies. Since CME's, with their preceding and following solar wind plasmas, can take more than one day to pass by the spacecraft, a more condensed synoptic view of the pw data is required to identify, let alone assess, CME characteristics than has been afforded by the traditional routines. This requirement is addressed in a major new processing initiative in the past two years. Besides our own ongoing and fresh investigations, we have cooperated, within our resources, with studies conducted extramurally by distant colleagues irrespective of the phase of the ISEE 3/ICE mission under scrutiny. The remainder of this report summarizes our processing activities, our investigations, both internal and cooperative, our scientific results, and our publication activity.

Greenstadt, E. W.↗

Structure, Hydrodynamics, and Phase Transition of Freely Suspended Liquid Crystals

Smectic liquid crystals are phases of rod shaped molecules organized into one dimensionally (1D) periodic arrays of layers, each layer being between one and two molecular lengths thick. In the least ordered smectic phases, the smectics A and C, each layer is a two dimensional (2D) liquid. Additionally there are a variety of more ordered smectic phases having hexatic short range translational order or 2D crystalline quasi long range translational order within the layers. The inherent fluid-layer structure and low vapor pressure of smectic liquid crystals enable the long term stabilization of freely suspended, single component, layered fluid films as thin as 30A, a single molecular layer. The layering forces the films to be an integral number of smectic layers thick, quantizing their thickness in layer units and forcing a film of a particular number of layers to be physically homogeneous with respect to its layer structure over its entire area. Optical reflectivity enables the precise determination of the number of layers. These ultrathin freely suspended liquid crystal films are structures of fundamental interest in condensed matter and fluid physics. They are the thinnest known stable condensed phase fluid structures and have the largest surface-to-volume ratio of any stable fluid preparation, making them ideal for the study of the effects of reduced dimensionality on phase behavior and on fluctuation and interface phenomena. Their low vapor pressure and quantized thickness enable the effective use of microgravity to extend the study of basic capillary phenomena to ultrathin fluid films. Freely suspended films have been a wellspring of new liquid crystal physics. They have been used to provide unique experimental conditions for the study of condensed phase transitions in two dimensions. They are the only system in which the hexatic has been unambiguously identified as a phase of matter, and the only physical system in which fluctuations of a 2D XY system and Kosterlitz Thouless phase transition has been observed and 2D XY quasi long range order verified. Smectic films have enabled the precise determination of smectic layer electron density and positional fluctuation profile and have been used to show that the interlayer interactions in anti-ferroelectric tilted smectics do not extend significantly beyond nearest neighbors. The interactions which are operative in liquid crystals are generally weak in comparison to those in crystalline phases, leading to the facile manipulation of the order in liquid crystals by external agents such as applied fields and surfaces. Effects arising from weak ordering are significantly enhanced in ultrathin free films and filaments wherein the intermolecular coupling is effectively reduced by loss of neighbors. Over the past four years this research, which we now detail, has produced a host of exciting new discoveries and unexpected results, maintaining the position of the study of freely suspended liquid crystal structures as one of most exciting and fruitful areas of complex fluid physics. In addition, several potentially interesting microgravity free film experiments have been identified.

Clark, Noel A.↗

Wind and Rotation Enhanced Escape from the Early Terrestrial Atmospheres

The earliest atmospheres of the terrestrial planets are thought to have been hotter, have stronger winds and rotate faster than atmospheres of today. Since these primitive atmospheres were weakly bound, they evolved rapidly because atmospheric escape was very strong, often referred to as "blowoff." Such escape has been treated as hydrodynamic, transonic flow; similar to solar wind flow dynamics. However, in many cases, although the outward flow is hydrodynamic at low altitudes, it becomes collisionless at higher altitudes, before sonic speeds are ever attained. Recent models dealing with the transition from fluid to kinetic flow have applied the Jeans escape flux at the exobase. This approach leads to escape rates that are too low, because thermospheric winds and planetary rotation are known to increase the escape flux above the corresponding Jeans flux. In particular, for a given density and temperature at the exobase, the escape flux increases as the wind speed and/or the rotation rate increase. Also, for a given wind speed and rotation rate, the escape flux enhancement over the Jeans flux increases as the mass of an escaping constituent increases, an important factor in isotope fractionation, especially the enrichment of deuterium on Mars. Accounting for a range of possible temperatures, thermospheric wind speeds and planetary rotation rates in the primitive atmospheres of the terrestrial planets, estimates are made of light constituent escape flux increases over the corresponding Jeans fluxes.

Hartle, Richard E.↗

Detection of HCN and C2H2 in ISO Spectra of Oxygen-Rich AGB Stars

Cool oxygen-rich AGB stars were not expected to have organic molecules like HCN in either their photospheres or circumstellar envelopes (CSEs). The discovery of HCN and CS microwave emission from the shallowest CSE layers of these stars was a considerable surprise and much theoretical effort has been expended in explaining the presence of such organics. To further explore this problem, we have undertaken a systematic search of oxygen-rich AGB stellar spectra in the Infrared Space Observatory (ISO) data archive. Our purposes are to find evidence regarding critical molecular species that could be of value in choosing among the proposed theoretical models, to locate spectral features which might give clues to conditions deeper in the CSEs, and to lay the groundwork for future SIRTF (Space Infrared Telescope Facility) and SOFIA (Stratospheric Observatory for Infrared Astronomy) observations. Using carefully reduced observations, we have detected weak absorption features arising from HCN and possibly C2H2 in a small number of oxygen-rich AGB stars. The most compelling case is NML Cyg which shows both HCN (14 microns) and CO2 (15 microns). VY CMa, a similar star, shows evidence for HCN, but not CO2. Two S-type stars show evidence for the C-H bending transitions: W Aql at 14 microns (HCN) and both W Aql and S Cas at 13.7 microns (C2H2). Both W Aql and S Cas as well as S Lyr, a SC-type star, show 3 micron absorption which may arise from the C-H stretch of HCN and C2H2. In the case of NML Cyg, we show that the HCN and CO2 spectral features are formed in the CSE at temperatures well above those of the outermost CSE layers and derive approximate column densities. In the case of the S-stars, we discuss the evidence for the organic features and their photospheric origin.

Carbon, Duane F.↗

Kennedy Space Center Spaceport Analysis

Until the Shuttle Atlantis' final landing on July 21, 2011, Kennedy Space Center (KSC) served as NASA's main spaceport, which is a launch and landing facility for rockets and spacecraft that are attempting to enter orbit. Many of the facilities at KSC were created to assist the Shuttle Program. One of the most important and used facilities is the Shuttle Landing Facility (SLF), This was the main landing area for the return of the shuttle after her mission in space. · However, the SLF has also been used for a number of other projects including straight-line testing by Gibbs Racing, weather data collection by NOAA, and an airfield for the KSC helicopters. This runway is three miles long with control tower at midfield and a fire department located at the end in care of an emergency. This facility, which was part of the great space race, will continue to be used for historical events as Kennedy begins to commercialize its facilities. KSC continues to be an important spaceport to the government, and it will transform into an important spaceport for the commercial industry as well. During my internship at KSC's Center Planning and Development Directorate, I had the opportunity to be a part of the negotiation team working on the agreement for Space Florida to control the Shuttle Landing Facility. This gave me the opportunity to learn about all the changes that are occurring here at Kennedy Space Center. Through various meetings, I discovered the Master Plan and its focus is to transform the existing facilities that were primarily used for the Shuttle Program, to support government operations and commercial flights in the future. This. idea is also in a new strategic business plan and completion of a space industry market analysis. All of these different documentations were brought to my attention and I. saw how they came together in the discussions of transitioning the SLF to a commercial operator, Space Florida. After attending meetings and partaking in discussions for the SLF Agreement, I formed the idea of a Spaceport Analysis as my over internship project. As previously stated, I had the opportunity to sit in on the market analysis meetings and read through the analysis itself. I suggested the creation of a Strengths Weaknesses Opportunities Threats (SWOT) analysis, which allows an individual to see an overview of the company's strengths and weaknesses alongside any industry opportunities and threats. After discussions with the lead writer of the new strategic business plan and getting approval, I took the action upon myself and created the Kennedy Space Center SWOT Analysis.

Wary, Samantha A.↗

The Role of Low-Level, Terrain-Induced Jets in Rainfall Variability in Tigris Euphrates Headwaters

Rainfall variability in the Tigris Euphrates headwaters is a result of interaction between topography and meteorological features at a range of spatial scales. Here, the Weather Research and Forecasting (WRF) Model, driven by the NCEP-DOE AMIP-II reanalysis (R-2), has been implemented to better understand these interactions. Simulations were performed over a domain covering most of the Middle East. The extended simulation period (1983 - 2013) enables us to study seasonality, interannual variability, spatial variability, and extreme events of rainfall. Results showed that the annual cycle of precipitation produced by WRF agrees much more closely with observations than does R-2. This was particularly evident during the transition months of April and October, which were further examined to study the underlying physical mechanisms. In both months, WRF improves representation of interannual variability relative to R-2, with a substantially larger benefit in April. This improvement results primarily from WRFs ability to resolve two low-level, terrain-induced flows in the region that are either absent or weak in R-2: one parallel to the western edge of the Zagros Mountains, and one along the east Turkish highlands. The first shows a complete reversal in its direction during wet and dry days, when flowing southeasterly it transports moisture from the Persian Gulf to the region, and when flowing northwesterly it blocks moisture and transports it away from the region. The second is more directly related to synoptic-scale systems and carries moist, warm air from the Mediterranean and Red Seas toward the region. The combined contribution of these flows explains about 50 of interannual variability in both WRF and observations for April and October precipitation.

rainfall variability↗

Electric and magnetic black holes in a new nonlinear electrodynamics model

Highlights: • We introduce a new NED model which is comparable with the BI model in the weak-field limit. • We find an electric black hole solution in the context of Einstein’s gravity minimally coupled with the new NED model. • We study the thermal stability of the electric black hole solution. • Modified Smarr’s formula consistent with the first law of black hole thermodynamics is obtained. A new nonlinear electrodynamics (NED) model is introduced in the form of a nonpolynomial Lagrangian which admits static spherical and also plane wave solutions in a flat space. Upon coupling with gravity the electric field is finite and comparable with the Born–Infeld counterpart. The electric and magnetic black hole solutions in the Einstein’s gravity coupled with this NED model are presented. The solutions give both asymptotically and in the weak field limit Reissner–Nordström (RN) black hole and unlike the other known models our electric solution is expressed in terms of elementary functions in a closed form. We study the first law and derive the modified Smarr’s formula for the electric type extension of our model. Considerable rich structure, especially thermodynamic ones, ranging from first to the second order phase transitions are added to the RN black hole of linear electrodynamics with this NED model. Having the exact solution for the metric function at our disposal we investigate the stability of the electric black hole from both the thermodynamical and causal points of view.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Futher identifications of hydrogen in Grw +708247

Numerous spectra of the magnetic white dwarf Grw +70 8247 were obtained with the double CCD spectrograph at Palomar with signal-to-noise ratio above 100. Five weak absorptions in the blue and four in the red are produced by hydrogen in a strong magnetic field. New, precise, multiparameter, variational energy levels yielding intensity and wavelength, from 100 to 600 MG are presented. A search for those Zeeman components with wavelengths nearly constant with field is carried out. Two such Zeeman components which are relatively sharp and strong Pi transitions, explain the Minkowski band, 4137 A (known since 1938), as the 2s0-4f0 and the 5855 A band as the 2s0-3p0. Both have minimum wavelengths at B of about 300 MG. Their absorptions resemble band heads degraded to the red, as observed. The mixed nature of the 4f0 level results in an intensity ratio (2s0-4f0)/(2s0-3p0) = 0.58 at 280 MG, high for a line forbidden at zero field. Profiles computed for a pole-on dipole, near log Bp = 8.5, fit the two observed lines. Other hydrogen transitions (including the core of Ly-alpha) are consistent with the field strength. Six models with a variety of Bp and inclination are illustrated to show the quality of fit to the observations.

Greenstein, J. L.↗

High-sensitivity density fluctuation detector

A high-sensitivity differential interferometer has been developed to detect small density fluctuations over an optical path length of the order of the boundary layer thickness near transition. Two experimental configurations have been used to evaluate the performance of the interferometer: an open shear-layer configuration and a wind-tunnel turbulent spot configuration. In each experiment small temperature fluctuations were introduced as the signal source. Simultaneous cold-wire measurements have been compared with the interferometer data. The comparison shows that the interferometer is sensitive to very weak phase variations of the order of 0.001 of the laser wavelength.

Azzazy, M.↗