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At least 829 records · Page 46

Ultrafast Spectroscopic Signatures of Coherent Electron-Transfer Mechanisms in a Transition Metal Complex

The prevalence of ultrafast electron-transfer processes in light-harvesting materials has motivated a deeper understanding of coherent reaction mechanisms. Kinetic models based on the traditional (equilibrium) form of Fermi’s Golden Rule are commonly employed to understand photoinduced electron-transfer dynamics. These models fail in two ways when the electron-transfer process is fast compared to solvation dynamics and vibrational dephasing. First, electron-transfer dynamics may be accelerated if the photoexcited wavepacket traverses the point of degeneracy between donor and acceptor states in the solvent coordinate. Second, traditional kinetic models fail to describe electron-transfer transitions that yield products which undergo coherent nuclear motions. We address the second point in this work. Transient absorption spectroscopy and a numerical model are used to investigate coherent back-electron-transfer mechanisms in a transition metal complex composed of titanium and catechol, [Ti(cat) 3] 2– . The transient absorption experiments reveal coherent wavepacket motions initiated by the back-electron-transfer process. Model calculations suggest that the vibrationally coherent product states may originate in either vibrational populations or coherences of the reactant. That is, vibrational coherence may be produced even if the reactant does not undergo coherent nuclear motions. Lastly, the analysis raises a question of broader significance: can a vibrational population-to-coherence transition (i.e., a nonsecular transition) accelerate electron-transfer reactions even when the rate is slower than vibrational dephasing?

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Constraining IGM enrichment and metallicity with the C iv forest correlation function

ABSTRACT The distribution and abundance of metals in the diffuse intergalactic medium (IGM) have implications for galaxy formation and evolution models, and has been argued to be sensitive to the Universe’s reionization history. However, reduced sensitivity in the near-IR implies that probing IGM metals at z > 4 is currently out of reach with the traditional method of detecting individual absorbers. We present a new technique based on clustering analysis that enables the detection of these weak IGM absorbers. We investigate the two-point correlation function (2PCF) of the ${\rm C\, {\small IV}}$ forest as a probe of IGM metallicity and enrichment topology by simulating the z = 4.5 IGM with models of inhomogeneous metal distributions. The 2PCF of the ${\rm C\, {\small IV}}$ forest demonstrates a clear peak at a characteristic separation corresponding to the doublet separation of the ${\rm C\, {\small IV}}$ line.The peak amplitude scales quadratically with metallicity, while enrichment topology affects both the shape and amplitude of the 2PCF. For models consistent with the distribution of metals at z ∼ 3, we find that we can constrain [C/H] to within 0.2 dex, log$\, M_{\rm {min}}$ to within 0.4 dex, and R to within 15 per cent. We show that CGM absorbers can be reliably identified and masked, thus recovering the underlying IGM signal. The auto-correlation of the metal-line forest presents a compelling avenue to constrain the IGM metallicity and enrichment topology with high precision at z > 4, thereby pushing such measurements into the Epoch of Reionization.

79 ASTRONOMY AND ASTROPHYSICS↗

Magnetic Structure and Propagation of Two Interacting CMEs from the Sun to Saturn

One of the grand challenges in heliophysics is the characterization of coronal mass ejection (CME) magnetic structure and evolution from eruption at the Sun through heliospheric propagation. At present, the main difficulties are related to the lack of direct measurements of the coronal magnetic fi elds and the lack of 3D in-situ measurements of the CME body in interplanetary space. Nevertheless, the evolution of a CME magnetic structure can be followed using a combination of multi-point remote-sensing observations and multi-spacecraft in-situ measurements as well as modelling. Accordingly, we present in this work the analysis of two CMEs that erupted from the Sun on 28 April 2012. We follow their eruption and early evolution using remote-sensing data, fi nding indications of CME{CME interaction, and then analyse their interplanetary counterpart(s) using in-situ measurements at Venus, Earth, and Saturn. We observe a seemingly single flux rope at all locations, but find possible signatures of interaction at Earth, where high-cadence plasma data are available. Reconstructions of the in-situ flux ropes provide almost identical results at Venus and Earth but show greater discrepancies at Saturn, suggesting that the CME was highly distorted and/or that further interaction with nearby solar wind structures took place before 10 AU. This work highlights the difficulties in connecting structures from the Sun to the outer heliosphere and demonstrates the importance of multi-spacecraft studies to achieve a deeper understanding of the magnetic confi guration of CMEs.

Erika Palmerio↗

Towards a Deeper Fundamental Understanding of (Al,Sc)N Ferroelectric Nitrides

Density functional theory (DFT) calculations, within the virtual crystal alloy approximation, are performed, along with the development of a Landau-type model employing a symmetry-allowed analytical expression of the internal energy and having parameters determined from first principles, to investigate properties and energetics of Al1-xScxN ferroelectric nitrides in their hexagonal forms. These DFT computations and this model predict the existence of two different types of minima, namely, the fourfold-coordinated wurtzite (WZ) polar structure and a five-fold coordinated paraelectric hexagonal phase (denoted as H5), for any Sc composition up to 40%. The H5 minimum progressively becomes the lowest-energy state within hexagonal symmetry as the Sc concentration increases from 0 to 0.4. Furthermore, the model points to several key findings. Examples include the crucial role of the coupling between polarization and strains to create the WZ minimum, in addition to polar and elastic energies, and that the origin of the H5 state overcoming the WZ phase as the global minimum within hexagonal symmetry when increasing the Sc composition mostly lies in the compositional dependency of only two parameters-one linked to the polarization and another one being purely elastic in nature. Other examples are that forcing Al1-xScxN systems to have no or a weak change in lattice parameters when heating them allows us to reproduce their finite-temperature polar properties well and that a value of the axial ratio close to that of the ideal WZ structure implies a large polarization at low temperatures but not necessarily at high temperatures because of the ordered-disordered character of the temperature-induced formation of the WZ state. Such findings should allow for a better fundamental understanding of (Al,Sc)N ferroelectric nitrides, which may be used to design efficient devices having, e.g., low operating voltages.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Kinetics of the γ–δ phase transition in energetic nitramine-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine

The solid, secondary explosive nitramine-octahydro-1,3,5,7-tetranitro-1,3,5,7 or HMX has four different stable polymorphs which have different molecular conformations, crystalline structures, and densities, making structural phase transitions between these nontrivial. Previous studies of the kinetics of the β–δ HMX structural transition found this to happen by a nucleation and growth mechanism, where growth was governed by the heat of fusion, or melting, even though the phase transition temperature is more than 100 K below the melting point. A theory known as virtual melting could easily justify this since the large volume difference in the two phases creates a strain at their interface that can lower the melting point to the phase transition temperature through a relaxation of the elastic energy. To learn more about structural phase transitions in organic crystalline solids and virtual melting, here we use time-resolved X-ray diffraction to study another structural phase transition in HMX, γ–δ. Again, second order kinetics are observed which fit to the same nucleation and growth model associated with growth by melting even though the volume change in this transition is too small to lower the melting point by interfacial strain. To account for this, we present a more general model illustrating that melting over a very thin layer at the interface between the two phases reduces the total interfacial energy and is therefore thermodynamically favorable and can drive the structural phase transition in the absence of large volume changes. Finally, our work supports the idea that virtual melting may be a more generally applicable mechanism for structural phase transitions in organic crystalline solids.

36 MATERIALS SCIENCE↗

Inference of Rock Flow and Mechanical Properties from Injection-Induced Microseismic Events During Geologic CO 2 Storage

Monitoring microseismic activities during CO 2 injection into geologic formations is important for ensuring the safety of the storage operations. The resulting data provide insight into the response of the storage formation to CO 2 injection and can be used to infer the underlying rock flow and mechanical properties. In this paper, assimilation of microseismic data is performed for dynamic characterization of the storage formation by using a stochastic simulation model to forecast the microseismic response of a geologic formation during CO 2 injection. Two modeling approaches are adopted to predict the space-time distribution of the injection-induced microseismicity. The first model is based on pore pressure relaxation assumption, while the second model uses coupled flow and geomechanics simulation to establish the complex physical relation between the storage formation properties and the corresponding microseismic responses during CO 2 injection. The stochastic predictive models in each case are used in ensemble data assimilation frameworks to estimate rock properties from the observed microseismic data. Two data assimilation methods are considered: (i) a new ensemble-based stochastic point process filter (EnPPF) that can directly integrate discrete microseismic events, and (ii) a variant of ensemble smoother, known as the ensemble smoother with multiple data assimilation (ES-MDA), which requires continuous representation of microseismic events for assimilation. The two methods are successfully applied to a geologically realistic model of the Farnsworth Field in Texas, with complex geologic flow units and interacting fault systems.

42 ENGINEERING↗

Two-micron Laser Atmospheric Wind Sounder (LAWS) pointing/tracking study

The objective of the study was to identify and model major sources of short-term pointing jitter for a free-flying, full performance 2 micron LAWS system and evaluate the impact of the short-term jitter on wind-measurement performance. A fast steering mirror controls system was designed for the short-term jitter compensation. The performance analysis showed that the short-term jitter performance of the controls system over the 5.2 msec round-trip time for a realistic spacecraft environment was = 0.3 micro rad, rms, within the specified value of less than 0.5 micro rad, rms, derived in a 2 micron LAWS System Study. Disturbance modes were defined for: (1) the Bearing and Power Transfer Assembly (BAPTA) scan bearing, (2) the spacecraft reaction wheel torques, and (3) the solar array drive torques. The scan bearing disturbance was found to be the greatest contributing noise source to the jitter performance. Disturbances from the fast steering mirror reaction torques and a boom-mounted cross-link antenna clocking were also considered but were judged to be small compared to the three principal disturbance sources above and were not included in the final controls analysis.

Manlief, Scott↗

Space transportation vehicle design evaluation using saturated designs

An important objective in the preliminary design and evaluation of space transportation vehicles is to find the best values of design variables that optimize the performance characteristic (e.g. dry weight). For a given configuration, the vehicle performance can be determined by the use of complex sizing and performance evaluation computer programs. These complex computer programs utilize iterative algorithms and they are generally too expensive and/or difficult to use directly in multidisciplinary design optimization. An alternative is to use response surface methodology (RSM) and obtain quadratic polynomial approximations to the functional relationships between performance characteristics and design variables. In RSM, these approximation models are then used to determine optimum design parameter values and for rapid sensitivity studies. Constructing a second-order model requires that 'n' design parameters be studied at least at 3 levels (values) so that the coefficients in the model can be estimated. There, 3(n) factorial experiments (point designs or observations) may be necessary. For small values of 'n' such as two or three, this design works well. However, when a large number of design parameters are under study, the number of design points required for a full-factorial design may become excessive. Fortunately, these quadratic polynomial approximations can be obtained by selecting an efficient design matrix using central composite designs (CCD) from design of experiments theory. Each unique point design from the CCD matrix is then conducted using computerized analysis tools (e.g. POST, CONSIZ, etc.). In the next step, least squares regression analysis is used to calculate the quadratic polynomial coefficients from the data. However, in some multidisciplinary applications involving a large number of design variables and several disciplines, the computerized performance synthesis programs may get too time consuming and expensive to run even with the use of efficient central composite designs. In such cases, it may be preferable to keep the number of design points to an absolute minimum and trade some model accuracy with cost. For this purpose, another class of experimental designs, called saturated D-optimal designs may be utilized for generating a matrix of vehicle designs. A design is called saturated when the number of design points is exactly equal to the number of terms in the model to be fitted. As a result, saturated designs require the absolute minimum number of design points ((n+1)(n+2)/s) to estimate the quadratic polynomial model coefficients. Saturated designs can be generated using the D-optimality criterion. A good saturated design should give rise to least squares estimates with minimum generalized variance.

Unal, Resit↗

MFC 5.0: An exascale many-physics flow solver

Many problems of interest in engineering, medicine, and the fundamental sciences rely on high-fidelity flow simulation, making performant computational fluid dynamics solvers a mainstay of the open-source software community. Previous work MFC 3.0 was made a published, documented, and open-source solver via Bryngelson et al. Comp. Phys. Comm. (2021) with numerous physical features, numerical methods, and scalable infrastructure. MFC 5.0 is a significant update to MFC 3.0, featuring a broad set of well-established and novel physical models and numerical methods, as well as the introduction of GPU and APU (or superchip) acceleration. Here, we exhibit state-of-the-art performance and ideal scaling on the first two exascale supercomputers, OLCF Frontier and LLNL El Capitan. Combined with MFC’s single-accelerator performance, MFC achieves exascale computation in practice, and achieved the largest-to-date public CFD simulation at 200 trillion grid points as a 2025 ACM Gordon Bell Prize finalist. New physical features include the immersed boundary method, N-fluid phase change, Euler–Euler and Euler–Lagrange sub-grid bubble models, fluid-structure interaction, hypo- and hyper-elastic materials, chemically reacting flow, two-material surface tension, magnetohydrodynamics (MHD), and more. Numerical techniques now represent the current state-of-the-art, including general relaxation characteristic boundary conditions, WENO variants, Strang splitting for stiff sub-grid flow features, and low Mach number treatments. Weak scaling to tens of thousands of GPUs on OLCF Summit and Frontier and LLNL El Capitan achieves efficiencies within 5% of ideal to over 90% of their respective system sizes. Strong scaling results for a 16-times increase in device count show parallel efficiencies over 90% on OLCF Frontier. MFC’s software stack has undergone further improvements, including continuous integration, which ensures code resilience and correctness through over 300 regression tests; metaprogramming, which reduces code length while maintaining performance portability; and code generation for computing chemical reactions

Computational fluid dynamics↗

Towards testing the theory of gravity with DESI: summary statistics, model predictions and future simulation requirements

Shortly after its discovery, General Relativity (GR) was applied to predict the behavior of our Universe on the largest scales, and later became the foundation of modern cosmology. Its validity has been verified on a range of scales and environments from the Solar system to merging black holes. However, experimental confirmations of GR on cosmological scales have so far lacked the accuracy one would hope for — its applications on those scales being largely based on extrapolation and its validity there sometimes questioned in the shadow of the discovery of the unexpected cosmic acceleration. Future astronomical instruments surveying the distribution and evolution of galaxies over substantial portions of the observable Universe, such as the Dark Energy Spectroscopic Instrument (DESI), will be able to measure the fingerprints of gravity and their statistical power will allow strong constraints on alternatives to GR. In this paper, based on a set of N-body simulations and mock galaxy catalogs, we study the predictions of a number of traditional and novel summary statistics beyond linear redshift distortions in two well-studied modified gravity models — chameleon f(R) gravity and a braneworld model — and the potential of testing these deviations from GR using DESI. These summary statistics employ a wide array of statistical properties of the galaxy and the underlying dark matter field, including two-point and higher-order statistics, environmental dependence, redshift space distortions and weak lensing. We find that they hold promising power for testing GR to unprecedented precision. The major future challenge is to make realistic, simulation-based mock galaxy catalogs for both GR and alternative models to fully exploit the statistic power of the DESI survey (by matching the volumes and galaxy number densities of the mocks to those in the real survey) and to better understand the impact of key systematic effects. Using these, we identify future simulation and analysis needs for gravity tests using DESI.

79 ASTRONOMY AND ASTROPHYSICS↗

Occultation Modeling for Radiation Obstruction Effects on Spacecraft Systems

A geometric occultation model has been developed to determine line-of-sight obstruction of radiation sources expected for different NASA space exploration mission designs. Example applications includes fidelity improvements for surface lighting conditions, radiation pressure, thermal and power subsystem modeling. The model makes use of geometric two dimensional shape primitives to most effectively model space vehicles. A set of these primitives is used to represent three dimensional obstructing objects as a two dimensional outline from the perspective of an observing point of interest. Radiation sources, such as the Sun or a Moon's albedo is represented as a collection of points, each of which is assigned a flux value to represent a section of the radiation source. Planetary bodies, such as a Martian moon, is represented as a collection of triangular facets which are distributed in spherical height fields for optimization. These design aspects and the overall model architecture will be presented. Specific uses to be presented includes a study of the lighting condition on Phobos for a possible future surface mission, and computing the incident flux on a spacecraft's solar panels and radiators from direct and reflected solar radiation subject to self-shadowing or shadowing by third bodies.

de Carufel, Guy↗

Cross-field and parallel dynamics of SOL filaments in TCV

Using recently installed scrape-off layer diagnostics on the tokamak à configuration variable, we characterise the poloidal and parallel properties of turbulent filaments. We access both attached and detached divertor conditions across a wide range of core densities (f G ϵ [0.09, 0.66]) in diverted L-mode plasma configurations. With a gas puff imaging (GPI) diagnostic at the outer midplane we observed filaments with a monotonic increase in radial velocity (from 390 m s –1 to 800 m s –1 ) and cross-field radii (from 8.5 mm to 13.4 mm) with increasing core density. Interpreting the filament behaviour in the context of the two-region model, we find that they populate the ideal-interchange regime (C i ) in discharges at very low densities, and the resistive X (RX)-point regime for all other discharges. The scaling of filament velocity versus size shows good agreement with this interpretation. These results are discussed and compared with previous probe-based measurements for similar conditions, which mostly placed filaments in TCV in the resistive ballooning (RB) regime. In addition, for the first time in TCV, the parallel filament extension is studied by magnetically aligning the GPI measurements at the outboard midplane with a reciprocating probe in the divertor. In agreement with the filaments being in the ideal-interchange and the RX-point regimes, they are found to extend beyond the X-point into the outer divertor leg.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Optical conductivity of multi-Weyl node semimetals due to electromagnetic and axial pseudogauge fields

Here, we compute the optical conductivity of a multi-Weyl semimetal in the presence of electromagnetic and axial fields. In the first part of the paper we use a U(1) gauge field to compute the current of a multi-Weyl semimetal. The current is used in the computation of the optical conductivity within the Kubo-Matsubara formalism. We consider a multi-Weyl semimetal with two nodal points in the z-direction. The multi-Weyl semimetal has a width D in the transverse direction which is smaller than the length L in the longitudinal direction. Due to the width D we replace the model by a sum of transverse modes in 1+1 dimensions. We then regularize the model in 1+1 dimensions. The nodal points are responsible for a constant axial field and a static anomalous Hall effect. In the second part we study the effect of dynamic axial fields. An elastic deformation couples to the two electronic chiralities, and represents the axial pseudogauge field $\vec{a}$ 5 . As a consequence, the system is excited by two kinds of field, the electromagnetic one and the axial srain field. For a Weyl system this is represented by the triangle diagram, which is responsible for the anomalous Hall effect. We can obtain the anomalous Hall effect also by a chiral transformation in 1+1 dimensions using regularization. The chiral transformation modifies the path integration measure and is the source of the induced anomalous Hall effect. The latter is controlled by a combination of strain waves and electromagnetic fields.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

The dynamics and control of large-flexible space structures, part 10

A mathematical model is developed to predict the dynamics of the proposed orbiting Spacecraft Control Laboratory Experiment (SCOLE) during the station keeping phase. The equations of motion are derived using a Newton-Euler formulation. The model includes the effects of gravity, flexibility, and orbital dynamics. The control is assumed to be provided to the system through the Shuttle's three torquers, and through six actuators located by pairs at two points on the mast and at the mass center of the reflector. The modal shape functions are derived using the fourth order beam equation. The generic mode equations are derived to account for the effects of the control forces on the modal shape and frequencies. The equations are linearized about a nominal equilibrium position. The linear regulator theory is used to derive control laws for both the linear model of the rigidized SCOLE as well as that of the actual SCOLE including the first four flexible modes. The control strategy previously derived for the linear model of the rigidized SCOLE is applied to the nonlinear model of the same configuration of the system and preliminary single axis slewing maneuvers conducted. The results obtained confirm the applicability of the intuitive and appealing two-stage control strategy which would slew the SCOLE system, as if rigid to its desired position and then concentrate on damping out the residual flexible motions.

Bainum, Peter M.↗

Applicability of empirical data currently used in predicting solid propellant exhaust plumes

Theoretical and experimental approaches to exhaust plume analysis are compared. A two-phase model is extended to include treatment of reacting gas chemistry, and thermodynamical modeling of the gaseous phase of the flow field is considered. The applicability of empirical data currently available to define particle drag coefficients, heat transfer coefficients, mean particle size, and particle size distributions is investigated. Experimental and analytical comparisons are presented for subscale solid rocket motors operating at three altitudes with attention to pitot total pressure and stagnation point heating rate measurements. The mathematical treatment input requirements are explained. The two-phase flow field solution adequately predicts gasdynamic properties in the inviscid portion of two-phase exhaust plumes. It is found that prediction of exhaust plume gas pressures requires an adequate model of flow field dynamics.

Tevepaugh, J. A.↗

Suzaku Observations of Thermal and Non-Thermal X-Ray Emission from the Middle-Aged Supernova Remnant G156.2+5.7

We present results from X-ray analysis of a Galactic middle-aged supernova remnant (SNR) G156.2+5.7 which is bright and largely extended in X-ray wavelengths, showing a clear circular shape (radius approx.50'). Using the Suzaku satellite, we observed this SNR in three pointings; partially covering the northwestern (NW) rim, the eastern (E) rim, and the central portion of this SNR. In the NW rim and the central portion, we confirm that the X-ray spectra consist of soft and hard-tail emission, while in the E rim we find no significant hard-tail emission. The soft emission is well fitted by either a one-component or two-component non-equilibrium ionization (NEI) model. In the NW and E rims, a one-component (the swept-up interstellar medium) NEI model well represents the soft emission. On the other hand, in the central portion, a two-component (the interstellar medium and the metal-rich ejecta) NEI model fits the soft emission better than the one-component NEI model from a statistical point of view. The relative abundances in the ejecta component suggest that G156.2+5.7 is a remnant from a core-collapse SN explosion whose progenitor mass is less than 15 Solar Mass. The origin of the hard-tail emission detected in the NW rim and the central portion of the SNR is highly likely non-thermal synchrotron emission from relativistic electrons. In the NW rim, the relativistic electrons seems to be accelerated by a forward shock with a slow velocity of APPROX.500 km/sec.

Katsuda, Satoru↗

Performance documentation of the engineering model 30-cm diameter thruster

The results of extensive testing of two 30-cm ion thrusters which are virtually identical to the 900 series Engineering Model Thruster in an ongoing 15,000-hour life test are presented. Performance data for the nominal fullpower (2650 W) operating point; performance sensitivities to discharge voltage, discharge losses, accelerator voltage, and magnetic baffle current; and several power throttling techniques (maximum Isp, maximum thrust/power ratio, and two cases in between are included). Criteria for throttling are specified in terms of the screen power supply envelope, thruster operating limits, and control stability. In addition, reduced requirements for successful high voltage recycles are presented.

Bechtel, R. T.↗

Observing System Simulation Experiments Investigating Atmospheric Motion Vectors and Radiances from a Constellation of 4-5 μm Infrared Sounders

A set of Observing System Simulation Experiments (OSSEs) was performed to investigate the utility of a constellation of passive infrared spectrometers, strategically designed with the aim of deriving the three-dimensional retrievals of the horizontal wind via atmospheric motion vectors (AMVs) from instruments with the spectral resolution of an infrared sounder. The instrument and constellation designs were performed in the context of the Midwave Infrared Sounding of Temperature and humidity in a Constellation for Winds, or MISTiC Winds. The Global Modeling and Assimilation Office OSSE system, which includes a full suite of operational meteorological observations, served as the control. To illustrate the potential impact of this observing strategy, two experiments were performed by adding the new simulated observations to the control. First, perfect (error-free) simulated AMVs and radiances were assimilated. Second, the data were made imperfect by adding realistic modeled errors to the AMVs and radiances that were assimilated. The experimentation showed beneficial impacts on both the mass and wind fields, as based on analysis verification, forecast verification, and the assessment of the observations using the Forecast Sensitivity to Observation Impact (FSOI) metric. In all variables and metrics, the impacts of the imperfect observations were smaller than those of the perfect observations, though much of the positive benefit was retained. The FSOI metric illustrated two key points. First, the largest impacts were seen in the middle troposphere AMVs, which is a targeted capability of the constellation strategy. Second, the addition of modeled errors showed that the assimilation system was unable to fully exploit the 4.3 μm carbon dioxide absorption radiances.

Will McCarty↗