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At least 343 records · Page 19

Time-Variable Phenomena in the Jovian System

The current state of knowledge of dynamic processes in the Jovian system is assessed and summaries are provided of both theoretical and observational foundations upon which future research might be based. There are three sections: satellite phenomena and rings; magnetospheric phenomena, Io's torus, and aurorae; and atmospheric phenomena. Each chapter discusses time dependent theoretical framework for understanding and interpreting what is observed; others describe the evidence and nature of observed changes or their absence. A few chapters provide historical perspective and attempt to present a comprehensive synthesis of the current state of knowledge.

Belton, Michael J. S.↗

Interpolation-Based Composite Derivative-Free Optimization (IBCDFO)

IBCDFO is a library of interpolation-based optimization methods for composite derivative-free optimization. These methods are applicable when optimizing a function that depends on multiple outputs from a blackbox experiment/simulation for which derivatives with respect to the decision variables are not available. The methods include POUNDerS and GOOMBAH.

Wild, Stefan [Lawrence Berkeley National Laborator↗

In Situ Diffraction and Ex Situ Transmission X‐Ray Microscopy Studies of Solid‐State Upcycling for NMC Cathodes

Upcycling of recycled LiNi 0.6 Mn 0.2 Co 0.2 O 2 (NMC622) cathodes offers an economical route to produce cathode materials with increased energy density (i.e., LiNi 0.8 Mn 0.1 Co 0.1 O 2 , NMC811) that meet the performance needs of present-day electric vehicles. In this work, solid-state upcycling of NMC622 via calcination with Ni(OH) 2 and LiOH was monitored using in situ synchrotron powder X-ray diffraction measurements. Sequential Rietveld refinements indicate that the calcination proceeds by initially converting Ni(OH) 2 to a rocksalt NiO phase followed by lithiation of NiO to form LiNiO 2 (LNO), with both NMC and LNO phases present in nearly equal proportions at the calcination endpoint. Variable-energy transmission X-ray microscopy tomograms of upcycled samples reveal that the NMC and LNO domains are intermixed at sub-micron length scales. Depth-dependent analysis of multi-elemental fitting maps matches the expected NMC811 composition at the secondary particle level and indicates that transition metal diffusion is not limited by the secondary particle size.

cathode upcycling↗

Quartz Dissolution Effects on Flow Channelization and Transport Behavior in Three‐Dimensional Fracture Networks

We perform a set of reactive transport simulations in three-dimensional fracture networks to characterize the impact of geochemical reactions on flow channelization. Flow channelization, a frequently observed phenomenon in porous and fractured subsurface rock formations, results from the spatially variable hydraulic resistance offered by a geological structure. In addition to geo-structural features such as network connectivity, geometry, and hydraulic resistance, geochemical reactions, for example, dissolution and precipitation, can dynamically inhibit or enhance flow channelization. These geochemical processes can change the fracture permeability leading to increased flow channelization, which are localized connected regions of high volumetric flow rates that are seemingly ubiquitous in the subsurface. In our simulations, fractures partially filled with quartz are gradually dissolved until quasi-steady state conditions are obtained. We compare the flow field's initial unreacted and final dissolved states in terms of flow and transport observations. We observe that the dissolved fracture networks provide less resistance to flow and exhibit increased flow channelization when compared to their unreacted counterparts. However, there is substantial variability in the magnitude of these changes which implies that the channelization strongly depends on the network structure. In turn, we identify the interplay between the particular network structure and the impact of geochemical dissolution on flow channelization. The presented results indicate that geological systems that have been weathering or reactive for longer times in older landscapes are likely to have increased flow channelization compared to their equivalent but younger counterparts, which implies a time dependence on flow channelization in fractured media.

Hyman, Jeffrey D.↗

Steady-State Thermal-Analysis Program For Microcomputers

Nodal-network model of heat flow implemented by computer program. Steady State Thermal Analysis Program, STEADY, provides thermal designer with quick and convenient method for calculation of heat loads and temperatures. Used on small nodal networks for conceptual or preliminary thermal design and analysis. Accepts up to 20 nodes of fixed or variable temperatures, with constant or temperature-dependent thermal conductivities, and any set of consistent units. Written in FORTRAN 77.

Petrick, S. W.↗

Dynamical effects on the core-mantle boundary from depth-dependent thermodynamical properties of the lower mantle

A common assumption in modeling dynamical processes in the lower mantle is that both the thermal expansivity and thermal conductivity are reasonably constant. Recent work from seismic equation of state leads to substantially higher values for the thermal conductivity and much lower thermal expansivity values in the deep mantle. The dynamical consequences of incorporating depth-dependent thermodynamic properties on the thermal-mechanical state of the lower mantle are examined with the spherical-shell mean-field equations. It is found that the thermal structure of the seismically resolved anomalous zone at the base of the mantle is strongly influenced by these variable properties and, in particular, that the convective distortion of the core-mantle boundary (CMB) is reduced with the decreasing thermal expansivity. Such a reduction of the dynamically induced topography from pure thermal convection would suggest that some other dynamical mechanism must be operating at the CMB.

Zhang, Shuxia↗

Outflow-Induced Dynamical and Radiative Instability in Stellar Envelopes with an Application to Luminous Blue Variables and Wolf-Rayet Stars

Theoretical models of the remnants of massive stars in a very hot, post-red-supergiant phase display no obvious instability if standard assumptions are made. However, the brightest observed classical luminous blue variables (LBVs) may well belong to such a phase. A simple time-dependent theory of moving stellar envelopes is developed in order to treat deep hydrodynamical disturbances caused by surface mass loss and to test the moving envelopes for dynamical instability. In the case of steady-state outflow, the theory reduces to the equivalent of the Castor, Abbott, and Klein formulation for optically thick winds at distances well above the sonic point. The time-dependent version indicates that the brightest and hottest LBVs are both dynamically and radiatively unstable, as a result of the substantial lowering of the generalized Eddington luminosity limit by the mass-loss acceleration. It is suggested that dynamical instability, by triggering secular cycles of mass loss, is primarily what differentiates LBVs from the purely radiatively unstable Wolf-Rayet stars. Furthermore, when accurate main-sequence mass-loss rates are used to calculate the evolutionary tracks, the predicted surface hydrogen and nitrogen abundances of the blue remnants agree much better with observations of the brightest LBVs than before.

Stothers, Richard B.↗

SO(3)-invariance of informed-graph-based deep neural network for anisotropic elastoplastic materials

This work examines the frame-invariance (and the lack thereof) exhibited in simulated anisotropic elasto-plastic responses generated from supervised machine learning of classical multi-layer and informed-graph-based neural networks, and proposes different remedies to fix this drawback. The inherent hierarchical relations among physical quantities and state variables in an elasto-plasticity model are first represented as informed, directed graphs, where three variations of the graph are tested. While feed-forward neural networks are used to train path-independent constitutive relations (e.g., elasticity), recurrent neural networks are used to replicate responses that depends on the deformation history, i.e. or path dependent. In dealing with the objectivity deficiency, we use the spectral form to represent tensors and, subsequently, three metrics, the Euclidean distance between the Euler Angles, the distance from the identity matrix, and geodesic on the unit sphere in Lie algebra, can be employed to constitute objective functions for the supervised machine learning. In this, the aim is to minimize the measured distance between the true and the predicted 3D rotation entities. Following this, we conduct numerical experiments on how these metrics, which are theoretically equivalent, may lead to differences in the efficiency of the supervised machine learning as well as the accuracy and robustness of the resultant models. Neural network models trained with tensors represented in component form for a given Cartesian coordinate system are used as a benchmark. Our numerical tests show that, even given the same amount of information and data, the quality of the anisotropic elasto-plasticity model is highly sensitive to the way tensors are represented and measured. The results reveal that using a loss function based on geodesic on the unit sphere in Lie algebra together with an informed, directed graph yield significantly more accurate rotation prediction than the other tested approaches.

42 ENGINEERING↗

Non-Boltzmann Effects in Chain Branching and Pathway Branching for Diethyl Ether Oxidation

Low-temperature (LT) engine applications have several potential benefits, including reduced emissions and increased efficiency. Attaining these benefits requires accurate kinetic modeling of LT chain branching, which depends heavily on ketohydroperoxide (KHP) decomposition. For diethyl ether (DEE), a promising biofuel, current estimates of the KHP decomposition rate constant are largely based on empirical fits to data. In this study, we investigate the most important KHP isomer in DEE LT oxidation by applying variable reaction coordinate transition state theory to the main pathway for KHP decomposition: OO bond fission to produce •OH and a keto-alkoxy radical, •OQ'O. We also use ab initio kinetics methods to investigate the decomposition of •OQ'O, where we find dominant branching to acetic acid, with the remaining flux going to CH 3 C(O)OCHO. Additionally, new time-resolved measurements of DEE and acetic acid concentrations during LT (450–600 K) DEE oxidation are obtained in a laser photolysis flow reactor coupled with multiplexed photoionization mass spectrometry. These new experimental data, along with jet-stirred reactor data in the literature, are compared with the predictions of a recent DEE mechanism (Tran et al. Proc. Comb. Inst. 2019, 37, 511-519) that was modified with the newly calculated ab initio rate constants for KHP and •OQ'O decomposition. The predictions of the modified mechanism are quite poor when compared to the experimental data; this is primarily due to the new KHP ⇌ •OQ'O + •OH rate constant, which is 1–2 orders of magnitude slower than empirical values employed in recent mechanisms. To reconcile the new KHP rate constant and the experimental data, we explore and quantify the possible role of non-Boltzmann (nB) reaction sequences. The nB reactions have a substantial effect on both the overall mechanism reactivity and the •OQ'O branching to acetic acid. We also provide guidance on the proper implementation of nB reactions in kinetic mechanisms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Thermodynamically consistent versions of approximations used in modelling moist air

Abstract Some existing approaches to modelling the thermodynamics of moist air make approximations that break thermodynamic consistency , such that the resulting thermodynamics does not obey the first and second laws or has other inconsistencies. Recently, an approach to avoid such inconsistency has been suggested: the use of thermodynamic potentials in terms of their natural variables , from which all thermodynamic quantities and relationships (equations of state) are derived. In this article, we develop this approach for unapproximated moist‐air thermodynamics and two widely used approximations: the constant‐ approximation and the dry heat capacities approximation. The (consistent) constant‐ approximation is particularly attractive because it leads to, with the appropriate choice of thermodynamic variable, adiabatic dynamics that depend only on total mass and are independent of the breakdown between water forms. Additionally, a wide variety of material from different sources in the literature on thermodynamics in atmospheric modelling is brought together. It is hoped that this article provides a comprehensive reference for the use of thermodynamic potentials in atmospheric modelling, especially for the three systems considered here.

54 ENVIRONMENTAL SCIENCES↗

On self-similarity of crack layer

The crack layer (CL) theory of Chudnovsky (1986), based on principles of thermodynamics of irreversible processes, employs a crucial hypothesis of self-similarity. The self-similarity hypothesis states that the value of the damage density at a point x of the active zone at a time t coincides with that at the corresponding point in the initial (t = 0) configuration of the active zone, the correspondence being given by a time-dependent affine transformation of the space variables. In this paper, the implications of the self-similarity hypothesis for qusi-static CL propagation is investigated using polystyrene as a model material and examining the evolution of damage distribution along the trailing edge which is approximated by a straight segment perpendicular to the crack path. The results support the self-similarity hypothesis adopted by the CL theory.

Botsis, J.↗

Complex Variations in X-ray Polarization in the X-ray pulsar LS V +44 17 / RX J0440.9+4431

We report on Imaging X-ray polarimetry explorer (IXPE) observations of the Be-transient X-ray pulsar LS V+44 17/RX J0440.9+4431 made at two luminosity levels during the giant outburst in January–February 2023. Considering the observed spectral variability and changes in the pulse profiles, the source was likely caught in supercritical and subcritical states with significantly different emission-region geometry, associated with the presence of accretion columns and hot spots, respectively. We focus here on the pulse-phase-resolved polarimetric analysis and find that the observed dependencies of the polarization degree and polarization angle (PA) on the pulse phase are indeed drastically different for the two observations. The observed differences, if interpreted within the framework of the rotating vector model (RVM), imply dramatic variations in the spin axis inclination, the position angle, and the magnetic colatitude by tens of degrees within the space of just a few days. We suggest that the apparent changes in the observed PA phase dependence are predominantly related to the presence of an unpulsed polarized component in addition to the polarized radiation associated with the pulsar itself. We then show that the observed PA phase dependence in both observations can be explained with a single set of RVM parameters defining the pulsar’s geometry. We also suggest that the additional polarized component is likely produced by scattering of the pulsar radiation in the equatorial disk wind.

RX J0440.9+4431↗

Projected U.S. drought extremes through the twenty-first century with vapor pressure deficit

Global warming is expected to enhance drought extremes in the United States throughout the twenty-first century. Projecting these changes can be complex in regions with large variability in atmospheric and soil moisture on small spatial scales. Vapor Pressure Deficit (VPD) is a valuable measure of evaporative demand as moisture moves from the surface into the atmosphere and a dynamic measure of drought. Here, VPD is used to identify short-term drought with the Standardized VPD Drought Index (SVDI); and used to characterize future extreme droughts using grid dependent stationary and non-stationary generalized extreme value (GEV) models, and a random sampling technique is developed to quantify multimodel uncertainties. The GEV analysis was performed with projections using the Weather Research and Forecasting model, downscaled from three Global Climate Models based on the Representative Concentration Pathway 8.5 for present, mid-century and late-century. Results show the VPD based index (SVDI) accurately identifies the timing and magnitude short-term droughts, and extreme VPD is increasing across the United States and by the end of the twenty-first century. The number of days VPD is above 9 kPa increases by 10 days along California’s coastline, 30–40 days in the northwest and Midwest, and 100 days in California’s Central Valley.

54 ENVIRONMENTAL SCIENCES↗

Understanding how molecular hydrogen impacts the total dose and dose rate response of linear bipolar circuits

Recent Enhanced Low Dose Rate Sensitivity (ELDRS) investigations carried out by RLP Research, Arizona State University (ASU) and Jet Propulsion Laboratory (JPL) have shown significant differences in the degradation of bipolar micro-circuits with total dose in the presence of molecular hydrogen (H2) in packages. This has a significant impact on radiation hardness assurance and opens up opportunities to improve device performance. The general objectives of this program are to: 1. Determine the extent to which hydrogen contamination affects the total dose and dose rate response of linear bipolar circuits; 2. Develop a model that will enable the prediction of high dose rate (HDR) and low dose rate (LDR) response asymptotes and transition dose rates as a function of total dose, temperature, pressurized hydrogen, defect precursors, and other process dependent variables; 3. Explore the possibility of an accelerated hardness assurance method and possible hardening approaches; and 4. Extend the work to other technologies that have total dose response affected by hydrogen contamination.In this document, we xperimentally demonstrate with test transistors and circuits that hydrogen is correlated with ELDRS in bipolar linear circuits. We show that the amount of hydrogen determines: 1) the total dose response versus dose rate and 2) the transition dose rates between the high and low dose rate responses. The experimental results are supported with a steady state drift/diffusion analytical model as well as modeling calculations using COMSOL Multiphysics.

Pease, Ron↗

Uncertainty quantification for Joule heating processes in fibrous pore-resolved media

Joule heating (JH) is an energy-efficient and sustainable technique for heating materials. Its application for industrial heating, particularly, has been gaining attention due to its potential for increasing the yield of various chemical products. The process involves the use of heating elements (materials that are highly conductive electrically and thermally) to heat up other materials or substances. These conductors, however, can exhbit varying degrees of uncertainty due to non-linearities in their temperature-dependent properties, which could result in variable material behavior. In this work, we carry out uncertainty quantification (UQ) at the pore scale to describe the uncertainty of such materials. In so doing, we applied the non-intrusive polynomial chaos expansion (PCE) technique to quantify the uncertainty within the system. The steady state Joule heating equation was solved numerically at the pore scale mimicking conditions within a heating chamber for propane dehydrogenation, and various electro-thermal profiles were obtained. We also examined the effect of the number of sampling points (20 – 100) and order of the PCE coefficients (2 – 5) on the accuracy of the temperature evaluations. The results were then benchmarked with the standard Monte Carlo (MC) method. The average temperature of the 4th-order global PCE showed good agreement with the MC results (which were positively skewed). Orders greater than 4 gave an underestimation of the temperatures while predictions for the peak temperature improved as the number of sampling points increased.

Fagbemi, Samuel [ORNL] (ORCID:0000000236995025)↗

Supersaturation, Nucleation, and Phase Separation of Mesoscopic Systems

Supersaturation, nucleation, and phase separation are ubiquitous phenomena of great interest in both science and industry. However, a unified, quantitative understanding of these phenomena has yet to be achieved for mesoscopic systems. Here, we present a set of general equations that determine the monomer saturation degree, the size distribution, and the free energy of mesoscopic systems, as well as their phase-transition conditions. These equations reveal that, under supersaturation, the largest cluster size (LCS) is an important state variable; the supersaturation degree decreases with the LCS, approaching unity in the macroscopic limit. We identify the critical supersaturation, at which the nuclei undergo the phase transition to form large crystals. Below this critical supersaturation, the nucleus size distribution is either a unimodal function or a monotonically decreasing function of size, depending on the system and temperature. We also predict the most probable nucleus size and the direction of spontaneous changes of the LCS. Our theory provides a unified, quantitative explanation of the nucleus-size-distribution across six different systems, including nanoparticles and biological condensates. This work serves as a general theoretical framework useful for understanding and designing nucleation and phase transitions of mesoscopic systems.

Kang, Jingyu↗

The development of rainfall retrievals from radar at Darwin

Abstract. The U.S. Department of Energy Atmospheric Radiation Measurement program Tropical Western Pacific site hosted a C-band polarization (CPOL) radar in Darwin, Australia. It provides 2 decades of tropical rainfall characteristics useful for validating global circulation models. Rainfall retrievals from radar assume characteristics about the droplet size distribution (DSD) that vary significantly. To minimize the uncertainty associated with DSD variability, new radar rainfall techniques use dual polarization and specific attenuation estimates. This study challenges the applicability of several specific attenuation and dual-polarization-based rainfall estimators in tropical settings using a 4-year archive of Darwin disdrometer datasets in conjunction with CPOL observations. This assessment is based on three metrics: statistical uncertainty estimates, principal component analysis (PCA), and comparisons of various retrievals from CPOL data. The PCA shows that the variability in R can be consistently attributed to reflectivity, but dependence on dual-polarization quantities was wavelength dependent for 1 10mmh-1. Rainfall estimates during these conditions primarily originate from deep convective clouds with median drop diameters greater than 1.5 mm. An uncertainty analysis and intercomparison with CPOL show that a Colorado State University blended technique for tropical oceans, with modified estimators developed from video disdrometer observations, is most appropriate for use in all cases, such as when 1 10mmh-1 (deeper convective rain).

54 ENVIRONMENTAL SCIENCES↗

Testing the reliability of interpretable neural networks in geoscience using the Madden–Julian oscillation

Abstract. We test the reliability of two neural network interpretation techniques, backward optimization and layerwise relevance propagation, within geoscientific applications by applying them to a commonly studied geophysical phenomenon, the Madden–Julian oscillation. The Madden–Julian oscillation is a multi-scale pattern within the tropical atmosphere that has been extensively studied over the past decades, which makes it an ideal test case to ensure the interpretability methods can recover the current state of knowledge regarding its spatial structure. The neural networks can, indeed, reproduce the current state of knowledge and can also provide new insights into the seasonality of the Madden–Julian oscillation and its relationships with atmospheric state variables. The neural network identifies the phase of the Madden–Julian oscillation twice as accurately as a linear regression approach, which means that nonlinearities used by the neural network are important to the structure of the Madden–Julian oscillation. Interpretations of the neural network show that it accurately captures the spatial structures of the Madden–Julian oscillation, suggest that the nonlinearities of the Madden–Julian oscillation are manifested through the uniqueness of each event, and offer physically meaningful insights into its relationship with atmospheric state variables. We also use the interpretations to identify the seasonality of the Madden–Julian oscillation and find that the conventionally defined extended seasons should be shifted later by 1 month. More generally, this study suggests that neural networks can be reliably interpreted for geoscientific applications and may thereby serve as a dependable method for testing geoscientific hypotheses.

58 GEOSCIENCES↗