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At least 1,495 records · Page 83

Finite element structural redesign by large admissible perturbations

In structural redesign, two structural states are involved; the baseline (known) State S1 with unacceptable performance, and the objective (unknown) State S2 with given performance specifications. The difference between the two states in performance and design variables may be as high as 100 percent or more depending on the scale of the structure. A Perturbation Approach to Redesign (PAR) is presented to relate any two structural states S1 and S2 that are modeled by the same finite element model and represented by different values of the design variables. General perturbation equations are derived expressing implicitly the natural frequencies, dynamic modes, static deflections, static stresses, Euler buckling loads, and buckling modes of the objective S2 in terms of its performance specifications, and S1 data and Finite Element Analysis (FEA) results. Large Admissible Perturbation (LEAP) algorithms are implemented in code RESTRUCT to define the objective S2 incrementally without trial and error by postprocessing FEA results of S1 with no additional FEAs. Systematic numerical applications in redesign of a 10 element 48 degree of freedom (dof) beam, a 104 element 192 dof offshore tower, a 64 element 216 dof plate, and a 144 element 896 dof cylindrical shell show the accuracy, efficiency, and potential of PAR to find an objective state that may differ 100 percent from the baseline design.

Bernitsas, Michael M.↗

Neural network representations of multiphase Equations of State

Abstract Equations of State model relations between thermodynamic variables and are ubiquitous in scientific modelling, appearing in modern day applications ranging from Astrophysics to Climate Science. The three desired properties of a general Equation of State model are adherence to the Laws of Thermodynamics, incorporation of phase transitions, and multiscale accuracy. Analytic models that adhere to all three are hard to develop and cumbersome to work with, often resulting in sacrificing one of these elements for the sake of efficiency. In this work, two deep-learning methods are proposed that provably satisfy the first and second conditions on a large-enough region of thermodynamic variable space. The first is based on learning the generating function (thermodynamic potential) while the second is based on structure-preserving, symplectic neural networks, respectively allowing modifications near or on phase transition regions. They can be used either “from scratch” to learn a full Equation of State, or in conjunction with a pre-existing consistent model, functioning as a modification that better adheres to experimental data. We formulate the theory and provide several computational examples to justify both approaches, highlighting their advantages and shortcomings.

Science & Technology - Other Topics↗

Quasi-Periodic Oscillations in Black Hole Candidates as an Indicator of Transition Between Low and High States

By comparing positions on a spectral color-color diagram from 10 black hole candidates (BHCS) observed with Ginga (1354-64, 1826-24, 1630-47, LMC X-1, LMC X-3, GS 2000+25, GS 2023+33, GS 1124-68, Cyg X-1, and GX 339-4) with the observed broadband noise (BBN) (0.001-64 Hz) and quasi-periodic oscillation (QPO) variability, we find that the "very high state" is spectrally intermediate to the soft/high state and hard/low state. We find a transition point in spectral hardness where the dependence of the BHC QPO centroid frequency (of GS 1124-68 and GX 339-4) on spectral hardness switches from a correlation to an anticorrelation; where the BBN variability switches from high state to low state; and where the spectral hardness of the QPO relative to that of the BBN variability is a maximum. This coincidence of changing behavior in both the QPO and the broadband variability leads us to hypothesize that the QPO is due to interaction between the physical components which dominate the behaviors of BHCs when they occupy the hard/low and soft/high states. We conclude that these QPOs should be observed from BHCs during transition between these two states. Comparison with QPO and BBN behavior observed during the 1996 transition of Cyg X-1 supports this hypothesis. We also report 1-3 Hz QPOs observed in GS 2000+25 and Cyg X-1 in the hard/low state, and we compare these to the QPOs observed in GS 1124-68 and GX 339-4.

Rutledge, Robert E.↗

Highly-destabilized ligand field excited states of iron carbene complexes and their relation to charge transfer state lifetimes

Lifetimes of photoexcited charge transfer (CT) states in transition metal chromophores are influenced by low-lying ligand field (LF) excited states, especially for 3d metal complexes. To manipulate interactions between LF and CT states, it is important to be able to control LF excited state energies using tunable synthetic variables. In this report, we use Fe 2p3d L 3 -edge resonant inelastic X-ray scattering (RIXS) to measure LF excited state energies of three homoleptic iron chromophores coordinated by strong-field N-heterocyclic carbenes (NHCs). We investigate the effect of oxidation state and ligand scaffold on LF energies and covalency parameters. A cyclometalated bis(NHC) ligand affords both high LF excited state energies (and thus high 10 Dq) as well as high metal–ligand covalency compared to other iron complexes with very strong-field ligands. However, for the set of complexes investigated, we do not observe meaningful correlation between the LF excited state energies and the CT excited state lifetimes. These results illustrate that targeting long-lived CT excited states necessitates control of multiple molecular excited state properties, with destabilization of the LF excited state energies proving necessary, but insufficient, to control the CT excited state lifetime in Fe carbene complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NICER Observations of the Black Hole Candidate MAXI J0637-430 during the 2019-2020 Outburst

We present detailed timing and spectral studies of the black hole candidate MAXI J0637–430 during its 2019–2020 outburst using observations with the Neutron Star Interior Composition Explorer (NICER)and the Neil Gehrels Swift Observatory. We find that the source evolves through the soft-intermediate, high-soft, hard-intermediate, and low-hard states during the outburst. No evidence of quasi-periodic oscillations is found in the power-density spectra of the source. Weak variability with fraction alarms amplitude<5 per cent is found in the softer spectral states. In the hard-intermediate and hard states, high variability with the fractional rms amplitude of>20 per cent is observed. The 0.7–10 keV spectra with NICER are studied with a combined disc-black-body and nth comp model along with the interstellar absorption. The temperature of the disc is estimated to be 0.6 keV in the rising phase and decreased slowly to 0.1 keV in the declining phase. The disc component was not detectable or absent during the low-hard state. From the state-transition luminosity and the inner edge of the accretion flow, we estimate the mass of the black hole to be in the range of 5–12 M, assuming the source distance of d<10 kpc.

Arghajit Jana↗

Comparing cropland net primary production estimates from inventory, a satellite-based model, and a process-based model in the Midwest of the United States

Accurately quantifying the spatial and temporal variability of net primary production (NPP) for croplands is essential to understand regional cropland carbon dynamics. We compared three NPP estimates for croplands in the Midwestern United States: inventory-based estimates using crop yield data from the U.S. Department of Agriculture (USDA) National Agricultural Statistics Service (NASS); estimates from the satellite-based Moderate Resolution Imaging Spectroradiometer (MODIS) NPP product; and estimates from the General Ensemble biogeochemical Modeling System (GEMS) process-based model. The three methods estimated mean NPP in the range of 469–687 g C m -2 yr -1 and total NPP in the range of 318–490 Tg C yr -1 for croplands in the Midwest in 2007 and 2008. The NPP estimates from crop yield data and the GEMS model showed the mean NPP for croplands was over 650 g C m -2 yr -1 while the MODIS NPP product estimated the mean NPP was less than 500 g C m -2 yr -1 . MODIS NPP also showed very different spatial variability of the cropland NPP from the other two methods. We found these differences were mainly caused by the difference in the land cover data and the crop specific information used in the methods. Our study demonstrated that the detailed mapping of the temporal and spatial change of crop species is critical for estimating the spatial and temporal variability of cropland NPP. Finally, we suggest that high resolution land cover data with species–specific crop information should be used in satellite-based and process-based models to improve carbon estimates for croplands.

Biogeochemical model↗

High-Performance Semiempirical Excited-State Molecular Dynamics Powered by Graphics Processing Units

Here, this Letter introduces excited-state molecular dynamics in PYSEQM, a GPU-accelerated semiempirical quantum chemistry engine implemented in PyTorch. The new module enables Born–Oppenheimer molecular dynamics (BOMD) using configuration-interaction singles and random phase approximation for excited states, allowing long trajectories and large statistical ensembles to be simulated efficiently on a single GPU. We also implement an extended Lagrangian excited-state BOMD (XL-ESMD) scheme that propagates auxiliary electronic variables, enabling relaxed ground and excited-state convergence thresholds without compromising energy conservation. The excited-state BOMD implementation scales smoothly from small chromophores to a nearly 900-atom dendrimer (taking 6.5 s per MD step). PYSEQM also supports batched execution, allowing many geometries or trajectories to be evaluated in a single GPU launch, substantially increasing throughput and making ensemble-based protocols routine. As a demonstration, we compute absorption, emission, and infrared spectra from trajectories propagated on the ground and first excited states. The XL-ESMD scheme yields identical spectra at significantly lower computational cost, establishing the role of extended Lagrangian based dynamics for efficient excited-state BOMD simulations. Beyond raw performance, PYSEQM’s PyTorch foundation provides automatic differentiation for forces, efficient GPU batching, and seamless interfacing with machine learning models. These capabilities position PYSEQM as a practical platform for machine learning-augmented excited-state dynamics and lay the foundation for future data-driven nonadiabatic excited-state dynamics modeling of ultrafast spectroscopic probes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Measurement of charged-current quasi elastic-like and inclusive muon (anti-) neutrino interactions using NuMI beam the ICARUS detector

The ICARUS experiment, utilizing Liquid Argon Time Projection Chamber (LArTPC) technology, has been successfully taking physics data at Fermilab since June 2022. The experiment's primary objective is to function as the far detector of the Short Baseline Neutrino program (SBN), searching for hints of physics beyond three-flavour PMNS neutrino oscillations. ICARUS also offers other diverse physics capabilities, including searches beyond the standard model and measurements of cross-sections. In addition to being exposed to the Booster Neutrino (BNB) beamline of the SBN experiment, ICARUS sits 795 m downstream and 5.75 degrees off-axis from the NuMI beam line. Due to the off-axis angle between NuMI and ICARUS, coupled with contributions from both pion and kaon decays to neutrino fluxes, interactions of NuMI neutrinos within ICARUS can be detected over a range of several GeV in energy. Measurements of these interactions present unique opportunities to infer neutrino interaction cross sections on an argon nuclear target within an energy range that overlaps both the SBN oscillation search and a significant portion of the DUNE spectrum. This poster will summarize the current status of muon-neutrino and muon-antineutrino charged current inclusive cross section measurements in ICARUS using the FHC and RHC NuMI sample respectively. Such inclusive measurements provide robust benchmarks for the overall interaction rate and muon kinematics, with reduced dependence on hadronic final-state modeling. The measurement of the muon-antineutrino Argon charged current inclusive cross section is particularly exciting and highly relevant for DUNE, given the scarcity of antineutrino-Argon cross section measurements in the literature. In addition, this poster will highlight ICARUS's first measurement of muon-neutrino Argon charged current mesonless final states using both transverse kinematic imbalance (TKI) variables and muon-proton kinematic variables. These measurements provide sensitivity to nuclear effects, final-state interactions, and nucleon correlations in argon, offering important constraints for improving neutrino interaction modeling for upcoming DUNE.

Roy, Promita [Fermilab; Virginia Tech.]↗

Changes in the high state of AM Herculis - A simultaneous X-ray, optical, polarimetric, and spectroscopic study

Simultaneous UBVR photometry, circular polarimetry, and high resolution spectroscopy observations (during May, 1979), coordinated with a monitor proportional counter and a solid state spectrometer, are reported for the cataclysmic variable AM Her, when it was in its normal 'high' state, where the mean visual magnitude was 12.5 mag versus 15 mag for the infrequent 'low' state. The circular polarization was always negative and had the smallest peak to peak amplitude yet reported. The emission lines He II 4686, H-beta, N III 4634, N III 4640-4641, C III 4650-4651, and He I 4713 present at least two components identified with the broad and sharp components of Greenstein at al. (1977). The radial velocity curve of the broad component shows a 50% reduction of amplitude in comparison to their values, and a third very broad component in 4686 is identified. No correlation between the optical photometry and 1-10 keV X-ray intensity was found on flickering time scales. Results of the observations are discussed within the framework of models with accretion onto one or both magnetic poles of the white dwarf.

Crosa, L.↗

An Ensemble Covariance Framework for Quantifying Forced Climate Variability and Its Time of Emergence

Climate variability and its response to increasing greenhouse gases are important considerations for impacts and adaptation. Modeling studies commonly assess projected changes in variability in terms of changes in the variance of climate variables. Despite the distant and impactful covariations that climate variables can exhibit, the covariance response has received much less attention. Here, a novel ensemble framework is developed that facilitates a unified assessment of the response of the regional variances and covariances of a climate variable to imposed external forcings and their time of emergence from an unforced climate state. Illustrating the framework, the response of variability and covariability of land and ocean temperatures is assessed in the Community Earth System Model Large Ensemble under historical and RCP8.5 forcing. The results reveal that land temperature variance emerges from its preindustrial state in the 1950s and, by the end of the twenty-first century, grows to 1.5 times its preindustrial level. Demonstrating the importance of covariances for variability projections, the covariance between land and ocean temperature is considerably enhanced by 2100, reaching 1.4 times its preindustrial estimate. The framework is also applied to assess changes in monthly temperature variability associated with the Arctic region and the Northern Hemisphere midlatitudes. Consistent with previous studies and coinciding with sea ice loss, Arctic temperature variance decreases in most months, emerging from its preindustrial state in the late twentieth century. Overall, these results demonstrate the utility of the framework in enabling a comprehensive assessment of variability and its response to external climate forcings.

54 ENVIRONMENTAL SCIENCES↗

Intrinsic Century-Scale Variability in Tropical Pacific Sea Surface Temperatures and Their Influence on Western US Hydroclimate

Hydroclimate variability of the southwest United States (SWUS) is influenced by the tropical Pacific Ocean, particularly through the teleconnection to El Nino/Southern Oscillation (ENSO), which is expected to be altered by climate change. Natural variability in this teleconnection has not been robustly quantified, complicating the detection of anthropogenic climate change. Here, we use a linear inverse model (LIM) to quantify natural variability in the ENSO-SWUS teleconnection. The LIM yields realistic teleconnection patterns with century-scale variability comparable to simulations from the Last Millennium Ensemble project and the Climate Model Intercomparison Project Phases 5 and 6. The variability quantified by the LIM illuminates two aspects of our understanding of ENSO and its impacts: the inherent statistics of the observable system can produce century-long periods with a wide range of correlations to SWUS hydroclimate, including nonsignificant correlations, and thus that detecting changes in ENSO-related hydroclimate variability is challenging in a changing climate.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

A finite element based method for solution of optimal control problems

A temporal finite element based on a mixed form of the Hamiltonian weak principle is presented for optimal control problems. The mixed form of this principle contains both states and costates as primary variables that are expanded in terms of elemental values and simple shape functions. Unlike other variational approaches to optimal control problems, however, time derivatives of the states and costates do not appear in the governing variational equation. Instead, the only quantities whose time derivatives appear therein are virtual states and virtual costates. Also noteworthy among characteristics of the finite element formulation is the fact that in the algebraic equations which contain costates, they appear linearly. Thus, the remaining equations can be solved iteratively without initial guesses for the costates; this reduces the size of the problem by about a factor of two. Numerical results are presented herein for an elementary trajectory optimization problem which show very good agreement with the exact solution along with excellent computational efficiency and self-starting capability. The goal is to evaluate the feasibility of this approach for real-time guidance applications. To this end, a simplified two-stage, four-state model for an advanced launch vehicle application is presented which is suitable for finite element solution.

Bless, Robert R.↗

Partitioning uncertainty in projections of Arctic sea ice

Abstract Improved knowledge of the contributing sources of uncertainty in projections of Arctic sea ice over the 21st century is essential for evaluating impacts of a changing Arctic environment. Here, we consider the role of internal variability, model structure and emissions scenario in projections of Arctic sea-ice area (SIA) by using six single model initial-condition large ensembles and a suite of models participating in Phase 5 of the Coupled Model Intercomparison Project. For projections of September Arctic SIA change, internal variability accounts for as much as 40%–60% of the total uncertainty in the next decade, while emissions scenario dominates uncertainty toward the end of the century. Model structure accounts for 60%–70% of the total uncertainty by mid-century and declines to 30% at the end of the 21st century in the summer months. For projections of wintertime Arctic SIA change, internal variability contributes as much as 50%–60% of the total uncertainty in the next decade and impacts total uncertainty at longer lead times when compared to the summertime. In winter, there exists a considerable scenario dependence of model uncertainty with relatively larger model uncertainty under strong forcing compared to weak forcing. At regional scales, the contribution of internal variability can vary widely and strongly depends on the calendar month and region. For wintertime SIA change in the Greenland-Iceland-Norwegian and Barents Seas, internal variability contributes 60%–70% to the total uncertainty over the coming decades and remains important much longer than in other regions. We further find that the relative contribution of internal variability to total uncertainty is state-dependent and increases as sea ice volume declines. These results demonstrate that internal variability is a significant source of uncertainty in projections of Arctic sea ice.

Bonan, David B. (ORCID:0000000338676009)↗

Shadow Lagrangian dynamics for superfluidity

Motivated by a similar approach for Born-Oppenheimer molecular dynamics, this paper proposes an extended "shadow" Lagrangian density for quantum states of superfluids. The extended Lagrangian contains an additional field variable that is forced to follow the wave function of the quantum state through a rapidly oscillating extended harmonic oscillator. By considering the adiabatic limit for large frequencies of the harmonic oscillator, we can derive the two equations of motions, a Schrödinger-type equation for the quantum state and a wave equation for the extended field variable. The equations are coupled in a nonlinear way, but each equation individually is linear with respect to the variable that it defines. The computational advantage of this new system is that it can be easily discretized using linear time stepping methods, where we propose to use a Crank-Nicolson-type approach for the Schrödinger equation and an extended leapfrog scheme for the wave equation. Furthermore, the difference between the quantum state and the extended field variable defines a consistency error that should go to zero if the frequency tends to infinity. By coupling the time-step size in our discretization to the frequency of the harmonic oscillator we can extract an easily computable consistency error indicator that can be used to estimate the numerical error without additional costs. The findings are illustrated in numerical experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Lower-Stratospheric Control of the Frequency of Sudden Stratospheric Warming Events

The sensitivity of stratospheric polar vortex variability to the basic-state stratospheric temperature profile is investigated by performing a parameter sweep experiment with a dry dynamical core general circulation model where the equilibrium temperature profiles in the polar lower and upper stratosphere are systematically varied. It is found that stratospheric variability is more sensitive to the temperature distribution in the lower stratosphere than in the upper stratosphere. In particular, a cold lower stratosphere favors a strong time-mean polar vortex with a large daily variability, promoting frequent sudden stratospheric warming events in the model runs forced with both wavenumber-1 and wavenumber-2 topographies. This sensitivity is explained by the control exerted by the lower-stratospheric basic state onto fluxes of planetary-scale wave activity from the troposphere to the stratosphere, confirming that the lower stratosphere can act like a valve for the upward propagation of wave activity. It is further shown that with optimal model parameters, stratospheric polar vortex climatology and variability mimicking Southern and Northern Hemisphere conditions are obtained with both wavenumber-1 and wavenumber-2 topographies.

54 ENVIRONMENTAL SCIENCES↗

National Prevalence of Caprine Prion Protein Genetic Variability at Codons 146, 211, and 222 in Goat Herds in the United States

Scrapie is a neurodegenerative disease that impacts sheep and goats, characterized by gradual and progressive changes in neurological function. Recent research shows that the scrapie incubation period is significantly influenced by specific variations in amino acids within the prion protein gene (PRNP). The objective of this study was to estimate the national prevalence of caprine PRNP genetic variability at codons 146, 211, and 222 in goat populations across the United States. A total of 3052 blood, ear tissue, and brain tissue samples were collected from goats from 50 states. The participating states were categorized into four Veterinary Service (VS) district regions. The samples underwent DNA extraction, and the PRNP variants corresponding to codons 146, 211, and 222 were amplified and sequenced. The analysis of PRNP variants, when compared to the PRNP reference sequence, revealed seven alleles in twelve genotypes. The homozygous 146NN, 211RR, and 222QQ alleles, which have been linked to an increased risk of scrapie, were found to be the most prevalent among all the goats. The heterozygous 222QK, 211RQ, 146SD, 146ND, and 146NS alleles and the homozygous 222KK, 146SS, and 146DD alleles, known to be associated with reduced scrapie susceptibility and a prolonged incubation period after experimental challenge, were found in 1.098% (222QK), 2.33% (211RQ), 0.58% (146SD), 3.13% (146ND), 20.68% (146NS), 0.005% (222KK), 3.31% (146SS), and 0.67% (146DD) of goats, respectively. The 222QK allele was found most frequently in goats tested from the east (VS District 1, 1.59%) and southwest (VS District 4, 1.08%) regions, whereas the 211RQ allele was found most often in goats tested from the Midwest (VS District 2, 8.03%) and east (VS District 1, 6.53%) regions. The 146NS allele was found most frequently in goats tested from the northwest (VS District 3, 29.02%) and southwest (VS District 4, 20.69%) regions. Our results showed that the prevalence of less susceptible genotypes at PRNP codon 146 may be sufficient to use genetic susceptibility testing in some herds. This may reduce the number of goats removed as part of a herd clean-up plan and may promote the selective breeding goats for less susceptible alleles in high-risk herds at the national level.

59 BASIC BIOLOGICAL SCIENCES↗

Joint Synoptic and Cloud Variability over the Northeast Atlantic near the Azores

Abstract Marine boundary layer clouds are modified by processes at different spatial and temporal scales. To isolate the processes governing aerosol–cloud–precipitation interactions, multiday synoptic variability of the environment must be accounted for. Information on the location of low clouds relative to the ridge–trough pattern gives insight into how cloud properties vary as a function of environmental subsidence and stability. The technique of self-organizing maps (SOMs) is employed to objectively classify the 500-hPa geopotential height patterns for 33 years of reanalysis fields (ERA-Interim) into pretrough, trough, posttrough, ridge, and zonal-flow categories. The SOM technique is applied to a region of prevalent marine low cloudiness over the eastern North Atlantic Ocean that is centered on the Azores island chain, the location of a long-term U.S. Department of Energy observation site. The Azores consistently lie in an area of substantial variability in synoptic configuration, thermodynamic environment, and cloud properties. The SOM method was run in two ways to emphasize multiday and seasonal variability separately. Over and near the Azores, there is an east-to-west sloshing back and forth of the western edge of marine low clouds associated with different synoptic states. The different synoptic states also exhibit substantial north–south variability in the position of high clouds. For any given month of the year, there is large year-to-year variability in the occurrence of different synoptic states. Hence, estimating the climatological behavior of clouds from short-term field campaigns has large uncertainties. This SOM approach is a robust method that is broadly applicable to characterizing synoptic regimes for any location.

54 ENVIRONMENTAL SCIENCES↗

Manganese concentration influences nitrogen cycling in agricultural soil

Manganese (Mn) can modulate nitrogen (N) transformations in soil, yet its role in agroecosystems remains understudied. We conducted a 51-day microcosm incubation with agricultural soils differing in long-term N history (N 0 , no added N; N 1 , added 225 kg N ha −1 for a duration of 27 years) and amended with soluble Mn at 0 (M 0 ), 50 (M 1 ), or 250 (M 2 ) mg kg −1 and Glyceria striata (Lam.) residue. In N 1 soils, Mn additions (both M 1 and M 2 ) lowered total mineral N by 25 % relative to N 1 M 0 at day 51 and reduced 51-day cumulative N₂O by 32 % (N 1 M 1 ) and 42 % (N 1 M 2 ) vs. N 1 M 0 , whereas effects in N 0 were negligible. Mn also depressed ammonia-oxidizing bacterial amoA gene transcripts at day 15 in N 1 M 2 vs. N 1 M 0 (2.5 fold change). This reduction was likely due to increased N loss via complete denitrification to N₂ through microbial pathways such as nitrate/nitrite-dependent manganese oxidation (NDMO), where bacteria directly used the added Mn 2+ to reduce nitrate (NO 3 − ) and nitrite (NO 2 − ) to N 2 or as Mn dependent-ammonia oxidation (Mnammox) where bacteria oxidized ammonium (NH 4 + ) to N 2 , using Mn oxides as electron acceptors that formed from the oxidation of the added Mn. Other contributing mechanisms may include Mn-induced N immobilization, toxicity, and changes in the microbial community. These mechanistic results indicate that background Mn availability and redox dynamics can shape nitrification–denitrification pathways under N-rich conditions. In conclusion, we highlight how native Mn pools and redox state may help explain observed variability in N losses and greenhouse gas production across agricultural soils.

Decomposition↗