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Statistical mechanics of violent relaxation

We propose a functional that is extremized through violent relaxation. It is based on the Ansatz that the wave-particle scattering during violent dynamical processes can be approximated as a sequence of discrete scattering events that occur near a particle's perigalacticon. This functional has an extremum whose structure closely resembles that of spheroidal stellar systems such as elliptical galaxies. The results described here, therefore, provide a simple framework for understanding the physical nature of violent relaxation and support the view that galaxies are structured in accord with fundamental statistical principles.

Spergel, David N.↗

Understanding protein-complex assembly through grand canonical maximum entropy modeling

Inside a cell, heterotypic proteins assemble in inhomogeneous, crowded systems where the abundance of these proteins vary with cell types. While some protein complexes form putative structures that can be visualized with imaging, there are far more protein complexes that are yet to be solved because of their dynamic associations with one another. Nevertheless, it is possible to infer these protein complexes through a physical model. However, it is often not clear to physicists what kind of data from biology is necessary for such a modeling endeavor. Here, we aim to model these clusters of coarse-grained protein assemblies from multiple subunits through the constraints of interactions among the subunits and the chemical potential of each subunit. We obtained the constraints on the interactions among subunits from the known protein structures. We inferred the chemical potential that dictates the particle number distribution of each protein subunit from the knowledge of protein abundance from experimental data. Guided by the maximum entropy principle, we formulated an inverse statistical mechanical method to infer the distribution of particle numbers from the data of protein abundance as chemical potentials for a grand canonical multicomponent mixture. Using grand canonical Monte Carlo simulations, we captured a distribution of high-order clusters in a protein complex of succinate dehydrogenase with four known subunits. The complexity of hierarchical clusters varies with the relative protein abundance of each subunit in distinctive cell types such as lung, heart, and brain. When the crowding content increases, we observed that crowding stabilizes emergent clusters that do not exist in dilute conditions. We, therefore, proposed a testable hypothesis that the hierarchical complexity of protein clusters on a molecular scale is a plausible biomarker of predicting the phenotypes of a cell.

59 BASIC BIOLOGICAL SCIENCES↗

While legume-based rotation influences the chemical composition of mineral-associated organic matter, tillage has little effect on its persistence

Legume-based rotations are key to enhancing soil carbon (C) storage in stable forms such as mineral-associated organic matter (MAOM), improving soil health, and helping maintain long-term C stock. This study investigates how plant inputs and tillage practices influence the distribution, composition, and persistence of MAOM in wheat cropping systems when legumes are incorporated into the rotation. Soil samples were collected from Walla Walla silty loam of northeast Oregon, including conventional tillage (CT) and no-till (NT) treatments in a long-term dryland winter wheat (Triticum aestivum L.) and spring pea (Pisum sativum L.) rotation experiment, with an adjacent grass pasture (GP) plot serving as the baseline. Bulk soil, particulate organic matter (POM), and MAOM fractions were scanned using mid-infrared (Mid-IR) spectroscopy and analyzed for total C and nitrogen (N) as well as radiocarbon age, aggregate stability, and mineralizable C. In WP systems, NT promoted greater C accumulation and stabilization in MAOM than CT, reaching levels similar to those under native GP conditions. Furthermore, our findings indicate that decades of continuous legume-based rotation were insufficient to restore total bulk C content to levels observed in the undisturbed reference site (GP) in the 0–30 cm layer, with increases limited to the surface layer. The Mid-IR data provided insights into how cultivation may alter the chemical composition of MAOM. An increase in amide bands was observed in GP, while legume-based rotation systems favored an abundance of aliphatic (C-H) components in the MAOM fraction. In cultivated soils, C in MAOM exhibited longer residence times under arable conditions than in grassland, while POM remained an actively cycled pool across all treatments. Despite variations in the chemical composition of MAOM across treatments, mineralizable C emissions from MAOM fractions remained statistically unchanged during the 96-hour incubation period. Our findings suggest that soil physical protection, enhanced by reduced tillage, is the primary factor influencing MAOM cycling.

Carbon stabilization↗

Quantifying Errors in Effective Cluster Interactions of Lattice Gas Cluster Expansions

The promise of lattice gas (LG) cluster expansions (CEs) is that they can describe a given system property to any level of accuracy since the orthogonal “cluster basis functions” span the complete space of available configurations. Such an approach can be constructed to an arbitrarily large surface of a finite number of distinct adsorption sites. Unfortunately, this is only true for the case of an ideal, fixed lattice decorated with components at precise lattice points (the lattice “sites”) with no distortions or relaxations subsequently allowed. Since most systems, and surfaces specifically, do not conform to such an ideal set of constraints, errors in LG CEs must be expected or CE convergence severely hampered. Beyond this, numerical errors in the provided data can complicate the proper construction of a truly predictive and/or physically significant CE. In this work, we show here how reliance on typical statistical tools like confidence intervals cannot be expected to provide an accurate representation of the uncertainty of effective cluster interactions (ECIs) in the CE due to the nature of the target ab initio data and the nature of CEs themselves. We develop a method for estimating these errors that does not rely on statistical assumptions about the model or data. We then use these ECI errors to quantify fundamental consequences on the uncertainty of ECIs in CEs built from O/Fe(100) data whose surface and adsorbates have been allowed to relax in a typical manner and from O/Fe(100) data whose surface and adsorbates are fixed in ideal lattice positions. We also quantify the effect of using a different density functional theory exchange–correlation functional, using these ECI errors to assess the significance in any deviations. In both cases, our method is shown to have remarkable utility in the quantification of errors in the ECIs of CEs. While we stick to the lattice gas convention in this work, the method is equally applicable to the Ising convention or, in principle, any linear model of sufficient complexity.

08 HYDROGEN↗

Joint Estimation of Behind-the-Meter Solar Generation in a Community

Distribution grid planning, control, and optimization require accurate estimation of solar photovoltaic (PV) generation and electric load in the system. Most of the small residential solar PV systems are installed behind-the-meter making only the net load readings available to the utilities. This paper presents an unsupervised framework for joint disaggregation of the net load readings of a group of customers into the solar PV generation and electric load. Our algorithm synergistically combines a physical PV system performance model for individual solar PV generation estimation with a statistical model for joint load estimation. The electric loads for a group of customers are estimated jointly by a mixed hidden Markov model (MHMM) which enables modeling the general load consumption behavior present in all customers while acknowledging the individual differences. At the same time, the model can capture the change in load patterns over a time period by the hidden Markov states. The proposed algorithm is also capable of estimating the key technical parameters of the solar PV systems. Our proposed method is evaluated using the net load, electric load, and solar PV generation data gathered from residential customers located in Austin, Texas. Testing results show that our proposed method reduces the mean squared error of state-of-the-art net-load disaggregation algorithms by 67%.

behind-the-meter solar generation↗

Deep Generative Models for Materials Discovery and Machine Learning-Accelerated Innovation

Machine learning and artificial intelligence (AI/ML) methods are beginning to have significant impact in chemistry and condensed matter physics. For example, deep learning methods have demonstrated new capabilities for high-throughput virtual screening, and global optimization approaches for inverse design of materials. Recently, a relatively new branch of AI/ML, deep generative models (GMs), provide additional promise as they encode material structure and/or properties into a latent space, and through exploration and manipulation of the latent space can generate new materials. These approaches learn representations of a material structure and its corresponding chemistry or physics to accelerate materials discovery, which differs from traditional AI/ML methods that use statistical and combinatorial screening of existing materials via distinct structure-property relationships. However, application of GMs to inorganic materials has been notably harder than organic molecules because inorganic structure is often more complex to encode. In this work we review recent innovations that have enabled GMs to accelerate inorganic materials discovery. We focus on different representations of material structure, their impact on inverse design strategies using variational autoencoders or generative adversarial networks, and highlight the potential of these approaches for discovering materials with targeted properties needed for technological innovation.

36 MATERIALS SCIENCE↗

Evaluating downscaled products with expected hydroclimatic co-variances

Abstract. There has been widespread adoption of downscaled products amongst practitioners and stakeholders to ascertain risk from climate hazards at the local scale (e.g., ∼ 5 km resolution). Such products must nevertheless be consistent with physical laws to be credible and of value to users. Here we evaluate statistically and dynamically downscaled products by examining local co-evolution of downscaled temperature and precipitation during convective and frontal precipitation events (two mechanisms testable with just temperature and precipitation). We find that two widely used statistical downscaling techniques (Localized Constructed Analogs version 2, LOCA2, and Seasonal Trends and Analysis of Residuals Empirical Statistical Downscaling Model, STAR-ESDM) generally preserve expected co-variances during convective precipitation events over the historical and future projected intervals as compared to European Centre for Medium-Range Weather Forecasts Reanalysis v5 (ERA5) and two observation-based data products (Livneh and nClimGrid-Daily). However, both techniques dampen future intensification of frontal precipitation that is otherwise robustly captured in global climate models (i.e., prior to downscaling) and with process-based dynamical downscaling across five different regional climate models. In the case of LOCA2, this leads to appreciable underestimation of future frontal precipitation event intensity. This study is one of the first to quantify a likely ramification of the stationarity assumption underlying statistical downscaling methods and identify a phenomenon where projections of future change diverge depending on data production method employed. Finally, our work proposes expected co-variances during convective and frontal precipitation as useful evaluation diagnostics that can be universally applied to a wide range of statistically downscaled products.

54 ENVIRONMENTAL SCIENCES↗

Assuring reliability program effectiveness.

An attempt is made to provide simple identification and description of techniques that have proved to be most useful either in developing a new product or in improving reliability of an established product. The first reliability task is obtaining and organizing parts failure rate data. Other tasks are parts screening, tabulation of general failure rates, preventive maintenance, prediction of new product reliability, and statistical demonstration of achieved reliability. Five principal tasks for improving reliability involve the physics of failure research, derating of internal stresses, control of external stresses, functional redundancy, and failure effects control. A final task is the training and motivation of reliability specialist engineers.

Ball, L. W.↗

Possible detection of an emission feature near 584 A in the direction of G191-B2B

A possible spectral emission feature is reported in the direction of the nearby hot white dwarf G191-B2B at 581.5 + or - 6 A with a significance of 3.8 sigma. This emission has been identified as He I 584.3 A. The emission cannot be due to local geocoronal emission or interplanetary backscatter of solar He I 584 A emission because the feature is not detected in a nearby sky exposure. Possible sources for this emission are examined, including the photosphere of G191-B2B, the comparison star G191-B2A, and a possible nebulosity near or around G191-B2B. The parameters required to explain the emission are derived for each case. All of these explanations require unexpected physical conditions; hence we believe this result must receive confirming verification despite the statistical likelihood of the detection.

Green, James↗

Potential vorticity index

Using standard data analysis techniques, researchers explore the links between disturbance growth and quasi-geostrophic potential vorticity (PV) gradients; appearance and disappearance of cutoff lows and blocking highs and their relation to a zonal index (properly defined in terms of PV); and teleconnections between different flow patterns and their relation to the zonal index. It was found that the PV index and the eddy index correlate better than a zonal index (defined by zonal wind) and the eddy index. In the frequency domain there are three frequencies (.03, .07 and .17 cpd (cycle per day) corresponding to periods of 33, 14 and 6 days) at which PV index and the eddy index exhibit local maxima. The high correlation found at periods of 33 days is mainly due to eddy activity at high latitudes while the local correlation maxima found at the shorter periods are mainly due mid-latitude eddy activity. The correlation between the PV index and the geopotential height anomaly at 500 mb, at each grid point in the Northern Hemisphere, shows the existence of most of the teleconnection patterns summarized by Wallace and Gutzler (1981): the North Atlantic Oscillation, the North Pacific Oscillation, and the Pacific/North American patterns. Results show that the Isentropic Potential Vorticity (IPV) analysis can be a very useful and powerful tool when used to understand the dynamics of several large scale atmospheric systems. Although the data are limited to only one winter, and it is difficult to assess the statistical significance of the correlation coefficients presented here, the results are encouraging from physical viewpoint.

Barcilon, Albert↗

Microstructural design of fiber composites

The optimum performance design of composite microstructures is discussed. The forces driving progress in fiber composites are examined, and recent developments in the mechanics of laminated composites are surveyed, emphasizing thick laminates, hygrothermal effects, and thermal transient effects. The strength of continuous-fiber composites is discussed, presenting analyses of local load redistribution due to fiber breakages and treatments of statistical tensile strength theories. Modes of failure of laminated composites are examined. Elastic, physical, and viscoelastic properties as well as the strength and fracture behavior of short-fiber composites are studied, and it is shown how the performance of composites can be controlled by selecting material systems and their geometric distributions. 2D textile structural composites based on woven, knitted, and braided preforms are considered, and techniques for analyzing and modeling the thermomechanical behavior of 2D textile composites are presented. Recent developments in the processing of 3D textile preforms are introduced and the processing-microstructure relationship is demonstrated. Finite elastic deformation of flexible composites is addressed.

Chou, Tsu-Wei↗

Prospect redux

The remote estimation of leaf biochemical content from spaceborne platforms has been the subject of many studies aimed at better understanding of terrestrial ecosystem functioning. The major ecological processes involved in exchange of matter and energy, like photosynthesis, primary production, evaportranspiration, respiration, and decomposition can be related to plant properties e.g., chlorophyll, water, protein, cellulose and lignin contents. As leaves represent the most important plant surfaces interacting with solar energy, a top priority has been to relate optical properties to biochemical constituents. Two different approaches have been considered: first, statistical correlations between the leaf reflectance (or transmittance) and biochemical content, and second, physically based models of leaf scattering and absorption developed using the laws of optics. Recently reviewed by Verdebout et al., the development of models of leaf optical properties has resulted in better understanding of the interaction of light with plant leaves. Present radiative transfer models mainly use chlorophyll and/or water contents as input parameters to calculate leaf reflectance. Inversion of these models allows to retrieve these constituents from spectrophotometric measurements. Conel et al. recently proposed a two-stream Kubelka-Munk model to analyze the influence of protein, cellulose, lignin, and starch on leaf reflectance, but in fact, the estimation of leaf biochemistry from remote sensing is still an open question. In order to clarify it, a laboratory experiment associating visible/infrared spectra of plan leaves both with physical measurements and biochemical analyses was conducted at the Joint Research Center during the summer of 1993. This unique data set has been used to upgrade the PROSPECT model, by including leaf biochemistry.

Jacquemoud, S.↗

The Turbulent/Non-Turbulent Interface Bounding a Far-Wake

The velocity fields of a turbulent wake behind a flat plate obtained from the direct numerical simulations of Moser et al. are used to study the structure of the flow in the intermittent zone where there are, alternately, regions of fully turbulent flow and non-turbulent velocity fluctuations either side of a thin randomly moving interface. Comparisons are made with a wake that is 'forced' by amplifying initial velocity fluctuations. There is also a random temperature field T in the flow; T varies between constant values of 0.0 and 1.0 on the sides of the wake. The value of the Reynolds number based on the centreplane mean velocity defect and halfwidth b of the wake is Re approx. = 2000. It is found that the thickness of the continuous interface is about equal to 0.07b, whereas the amplitude of fluctuations of the instantaneous interface displacement y(sub I)(t) is an order of magnitude larger, being about 0.5b. This explains why the mean statistics of vorticity in the intermittent zone can be calculated in terms of the probability distribution of y(sub I) and the instantaneous discontinuity in vorticity across the interface. When plotted as functions of y - y(sub I), the conditional mean velocity (U) and temperature (T) profiles show sharp jumps Delta(U) and Delta(T) at the interface adjacent to a thick zone where (U) and (T) vary much more slowly. Statistics for the vorticity and velocity variances, available in such detail only from DNS data, show how streamwise and spanwise components of vorticity are generated by vortex stretching in the bulges of the interface. Flow fields around the interface, analyzed in terms of the local streamline pattern, confirm previous results that the advancement of the vortical interface into the irrotational flow is driven by large-scale eddy motion. It is argued that because this is an inviscid mechanism the entrainment process is not sensitive to the value of Re, and that small-scale nibbling only plays a subsidiary role. While mean Reynolds stresses decrease gradually in the intermittent zone, conditional stresses are found to decrease sharply towards zero at the interface. Using one-point turbulence models applied to either unconditional or conditional statistics for the turbulent region and then averaged, the entrainment rate E(sub b) would, if calculated exactly, be zero. But if computed with standard computational methods, E(sub b) would be non-zero because of numerical diffusion. It is concluded that the current practice in statistical models of approximating entrainment by a diffusion process is computationally arbitrary and physically incorrect. An analysis shows how E(sub b) is related to Delta(U) and the jump in shear stress at the interface, and correspondingly to Delta(T) and the heat flux.

Bisset, David K.↗

Implications of the Observed Ultraluminous X-Ray Source Luminosity Function

We present the X-ray luminosity function (XLF) of ultraluminous X-ray (ULX) sources with 0.3-10.0 keV luminosities in excess of 10(sup 39) erg/s in a complete sample of nearby galaxies. The XLF shows a break or cut-off at high luminosities that deviates from its pure power law distribution at lower luminosities. The cut-off is at roughly the Eddington luminosity for a 90-140 solar mass accretor. We examine the effects on the observed XLF of sample biases, of small-number statistics (at the high luminosity end) and of measurement uncertainties. We consider the physical implications of the shape and normalization of the XLF. The XLF is also compared and contrasted to results of other recent surveys.

Swartz, Douglas A.↗

Cloud-to-Ground Lightning Estimates Derived from SSMI Microwave Remote Sensing and NLDN

Lightning observations are collected using ground-based and satellite-based sensors. The National Lightning Detection Network (NLDN) in the United States uses multiple ground sensors to triangulate the electromagnetic signals created when lightning strikes the Earth's surface. Satellite-based lightning observations have been made from 1998 to present using the Lightning Imaging Sensor (LIS) on the NASA Tropical Rainfall Measuring Mission (TRMM) satellite, and from 1995 to 2000 using the Optical Transient Detector (OTD) on the Microlab-1 satellite. Both LIS and OTD are staring imagers that detect lightning as momentary changes in an optical scene. Passive microwave remote sensing (85 and 37 GHz brightness temperatures) from the TRMM Microwave Imager (TMI) has also been used to quantify characteristics of thunderstorms related to lightning. Each lightning detection system has fundamental limitations. TRMM satellite coverage is limited to the tropics and subtropics between 38 deg N and 38 deg S, so lightning at the higher latitudes of the northern and southern hemispheres is not observed. The detection efficiency of NLDN sensors exceeds 95%, but the sensors are only located in the USA. Even if data from other ground-based lightning sensors (World Wide Lightning Location Network, the European Cooperation for Lightning Detection, and Canadian Lightning Detection Network) were combined with TRMM and NLDN, there would be enormous spatial gaps in present-day coverage of lightning. In addition, a globally-complete time history of observed lightning activity is currently not available either, with network coverage and detection efficiencies varying through the years. Previous research using the TRMM LIS and Microwave Imager (TMI) showed that there is a statistically significant correlation between lightning flash rates and passive microwave brightness temperatures. The physical basis for this correlation emerges because lightning in a thunderstorm occurs where ice is first present in the cloud and electric charge separation occurs. These ice particles efficiently scatter the microwave radiation at the 85 and 37 GHz frequencies, thus leading to large brightness temperature depressions. Lightning flash rate is related to the total amount of ice passing through the convective updraft regions of thunderstorms. Confirmation of this relationship using TRMM LIS and TMI data, however, remains constrained to TRMM observational limits of the tropics and subtropics. Satellites from the Defense Meteorology Satellite Program (DMSP) have global coverage and are equipped with passive microwave imagers that, like TMI, observe brightness temperatures at 85 and 37 GHz. Unlike the TRMM satellite, however, DMSP satellites do not have a lightning sensor, and the DMSP microwave data has never been used to derive global lightning. In this presentation, a relationship between DMSP Special Sensor Microwave Imager (SSMI) data and ground-based cloud-to-ground (CG) lightning data from NLDN is investigated to derive a spatially complete time history of CG lightning for the USA study area. This relationship is analogous to the established using TRMM LIS and TMI data. NLDN has the most spatially and temporally complete CG lightning data for the USA, and therefore provides the best opportunity to find geospatially coincident observations with SSMI sensors. The strongest thunderstorms generally have minimum 85 GHz Polarized Corrected brightness Temperatures (PCT) less than 150 K. Archived radar data was used to resolve the spatial extent of the individual storms. NLDN data for that storm spatial extent defined by radar data was used to calculate the CG flash rate for the storm. Similar to results using TRMM sensors, a linear model best explained the relationship between storm-specific CG flash rates and minimum 85 GHz PCT. However, the results in this study apply only to CG lightning. To extend the results to weaker storms, the probability of CG lightning (instead of the flash rate) was calculated for storms having 85 GHz PCT greater than 150 K. NLDN data was used to determine if a CG strike occurred for a storm. This probability of CG lightning was plotted as a function of minimum 85 GHz PCT and minimum 37 GHz PCT. These probabilities were used in conjunction with the linear model to estimate the CG flash rate for weaker storms with minimum 85 GHz PCTs greater than 150 K. Results from the investigation of CG lightning and passive microwave radiation signals agree with the previous research investigating total lightning and brightness temperature. Future work will take the established relationships and apply them to the decades of available DMSP data for the USA to derive a map of CG lightning flash rates. Validation of this method and uncertainty analysis will be done by comparing the derived maps of CG lightning flash rates against existing NLDN maps of CG lightning flash rates.

Winesett, Thomas↗

Rapid Aero Modeling for Urban Air Mobility Aircraft in Wind-Tunnel Tests

Rapid Aero Modeling (RAM) applied to wind tunnel testing, RAM-T, is an approach to efficiently and automatically obtain aerodynamic models during testing. The approach saves time and resources by responding to the demand for experimental efficiency and model fidelity. Motivation for this demand is more acute when investigating a class of vehicles categorized as Urban Air Mobility (UAM) aircraft where many features from both aircraft and rotorcraft are present. RAM-T provides a feedback loop around the test facility to guide the test toward high-fidelity, statistically rigorous aircraft models. The general RAM approach is applicable to computational or physical experiments. It combines concepts from design of experiment theory and aircraft system identification theory that allow the user the freedom to choose, in advance of the test, a specific level of fidelity in terms of prediction error. RAM only collects data required to meet the user-specified fidelity and fidelity is only limited by the facility and test article capabilities. This paper presents results from tests conducted for development of an automated RAM-T technology. The results highlight some of the unique features of RAM applied to eVTOL configurations.

Aerodynamics↗

Implications of the Warm Corona and Relativistic Reflection Models for the Soft Excess in Mrk 509

We present the analysis of the first Nuclear Spectroscopic Telescope Array observations (∼220 ks), simultaneous with the last Suzaku observations (∼50 ks), of the active galactic nucleus of the bright Seyfert 1 galaxy Mrk 509. The time-averaged spectrum in the 1–79 keV X-ray band is dominated by a power-law continuum (Γ ∼ 1.8–1.9), a strong soft excess around 1 keV, and signatures of X-ray reflection in the form of Fe K emission (∼6.4 keV), an Fe K absorption edge (∼7.1 keV), and a Compton hump due to electron scattering (∼20–30 keV). We show that these data can be described by two very different prescriptions for the soft excess: a warm (kT ∼ 0.5–1 keV) and optically thick (τ ∼ 10–20) Comptonizing corona or a relativistically blurred ionized reflection spectrum from the inner regions of the accretion disk. While these two scenarios cannot be distinguished based on their fit statistics, we argue that the parameters required by the warm corona model are physically incompatible with the conditions of standard coronae. Detailed photoionization calculations show that even in the most favorable conditions, the warm corona should produce strong absorption in the observed spectrum. On the other hand, while the relativistic reflection model provides a satisfactory description of the data, it also requires extreme parameters, such as maximum black hole spin, a very low and compact hot corona, and a very high density for the inner accretion disk. Deeper observations of this source are thus necessary to confirm the presence of relativistic reflection and further understand the nature of its soft excess.

Javier Garcia↗