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At least 19 records

Development of Dynamic Sub-Grid Models for Variational Multiscale Methods

A dynamic Variational Multiscale Method (Hughes et al. 1998) is developed by leveraging the Germano procedure from classical Large-eddy Simulations (LES). The similarity between the classical and variational approaches is analyzed in the context of incompressible flow. This analysis leads to a consistent modeling approach for both incompressible and compressible flows, the latter being demonstrated in a priori testing for low-speed attached and separated boundary layers. Similar to the classical LES procedure from which it is derived, the variational dynamic procedure does not guarantee a positive semi-definite coefficient in the general case. However, reproducing the behavior of the classical LES dynamic approach is seen as a necessary first step to develop a VMM that automatically adjusts to the local resolution and flow physics.

Variational multiscale

Design of a Variational Multiscale Method for Turbulent Compressible Flows

A spectral-element framework is presented for the simulation of subsonic compressible high-Reynolds-number flows. The focus of the work is maximizing the efficiency of the computational schemes to enable unsteady simulations with a large number of spatial and temporal degrees of freedom. A collocation scheme is combined with optimized computational kernels to provide a residual evaluation with computational cost independent of order of accuracy up to 16th order. The optimized residual routines are used to develop a low-memory implicit scheme based on a matrix-free Newton-Krylov method. A preconditioner based on the finite-difference diagonalized ADI scheme is developed which maintains the low memory of the matrix-free implicit solver, while providing improved convergence properties. Emphasis on low memory usage throughout the solver development is leveraged to implement a coupled space-time DG solver which may offer further efficiency gains through adaptivity in both space and time.

Design

Concurrent two-way coupling of global and local models across internal boundaries with non-matching discretizations

Coupling local and global models enables efficient simulation of multiscale systems, where global models capture large-scale behavior and local models, with enhanced physics, resolve finer details over a smaller region. Here, this paper presents a mathematically consistent method for coupling physics-based models of varying fidelity across adjacent, non-overlapping subdomains, even when discretizations do not match at the immersed interdomain interfaces. Incompressible Navier-Stokes equations (NSE) constitute the global model while residual-based turbulence model serves as the local high-fidelity model. In addition, a scalar advection-diffusion equation that models the convection of an active scalar field is appended to the turbulence model in the local domain. This scalar field does not have its complement in the global model, giving rise to unequal number of equations at the immersed boundary between local and global models. Interdomain coupling terms are derived via the Variational Multiscale Discontinuous Galerkin (VMDG) method with new developments in scale representation and efficient fine-scale estimation. While transient laminar flows modeled with NSE in the global domain can be resolved with relatively coarse mesh, turbulent flow calculations in the local model require much finer spatial discretizations as well as smaller time-step for appropriately resolving the turbulent flow physics. The proposed framework also accommodates non-matching meshes at the immersed boundaries. Test problems in 2D and 3D numerically showcase the concurrent two-way coupling of unknown fields across the immersed boundaries. The 3D test presents a case with an unequal number of equations, where the scalar field represents the convection of contaminant concentration. This provides more detailed physics in the local region and highlights its application in climate modeling and atmospheric sciences.

Variational Multiscale Discontinuous Galerkin (VMD

On the Theory and Numerical Simulation of Cohesive Crack Propagation with Application to Fiber-Reinforced Composites

The phenomenon of crack propagation is among the predominant modes of failure in many natural and engineering structures, often leading to severe loss of structural integrity and catastrophic failure. Thus, the ability to understand and a priori simulate the evolution of this failure mode has been one of the cornerstones of applied mechanics and structural engineering and is broadly referred to as "fracture mechanics." The work reported herein focuses on extending this understanding, in the context of through-thickness crack propagation in cohesive materials, through the development of a continuum-level multiscale numerical framework, which represents cracks as displacement discontinuities across a surface of zero measure. This report presents the relevant theory, mathematical framework, numerical modeling, and experimental investigations of through-thickness crack propagation in fiber-reinforced composites using the Variational Multiscale Cohesive Method (VMCM) developed by the authors.

Rudraraju, Siva Shankar

Polarons are probes of the dynamic nanoscale environments found in electrochemically doped π-conjugated polymers

Charge carriers (i.e., polarons) in electrochemically doped organic (semi)conductors are proposed to be regulated by several physicochemical features, including the chemical compositions and structures of the π-conjugated frameworks of the semiconductor building blocks, the chemistry of the electrolyte (considering both the salt and solvent), multiscale and time-dependent morphology variations across the material as a function of electrochemical processes, and assorted permutations of these and other factors. To address these hypotheses, we investigate the energetic, optoelectronic, chemical, and local structural properties of negative polarons (radical anions) as a function of electrochemical doping in the donor–acceptor, π-conjugated redox copolymer P(NDI2OD-T2), also referred to as N2200. A critical finding is that there is not just “one type” of polaron in electrochemically doped P(NDI2OD-T2). Rather, an ensemble of polarons exists, with the polarons having optoelectronic signatures that are defined by their nanoscale environments. Importantly, the polaron optical signatures serve as local probes for how the operando electrochemical environments are dynamically working in concert to facilitate charge transport. Collectively, the distinctive and extensive integration of theory and measurement science presented here establishes a baseline for the roles that semiconductor and electrolyte chemistries and dynamic structural features have on polarons in electrochemically doped organic semiconductors and how these factors influence the energetics and rates of polaron transport.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH

Thermospheric Neutral Density Variation During the “SpaceX” Storm: Implications From Physics-Based Whole Geospace Modeling

The Starlink satellites launched on 3 February 2022 were lost before they fully arrived in their designated orbits. The loss was attributed to two moderate geomagnetic storms that occurred consecutively on February 3-4. We investigate the thermospheric neutral mass density variation during these storms with the Multiscale Atmosphere-Geospace Environment (MAGE) model, a first-principles, fully coupled geospace model. Simulated neutral density enhancements are validated by Swarm satellite measurements at the altitude of 400-500 km. Comparison with standalone TIEGCM and empirical NRLMSIS 2.0 and DTM-2012 models suggests better performance by MAGE in predicting the maximum density enhancement and resolving the gradual recovery process. Along the Starlink satellite orbit in the middle thermosphere (∼ 200 km altitude), MAGE predicts up to 150% density enhancement near the second storm peak while standalone TIEGCM, NRLMSIS 2.0 and DTM-2012 suggest only ∼ 50% increase. MAGE also suggests altitudinal, longitudinal, and latitudinal variability of storm-time percentage density enhancement due to height dependent Joule heating deposition per unit mass, thermospheric circulation changes, and travelling atmospheric disturbances. This study demonstrates that a moderate storm can cause substantial density enhancement in the middle thermosphere. Thermospheric mass density strongly depends on the strength, timing, and location of high-latitude energy input, which cannot be fully reproduced with empirical models. A physics-based, fully coupled geospace model that can accurately resolve the high-latitude energy input and its variability is critical to modeling the dynamic response of thermospheric neutral density during storm time.

Starlink

Convergence and Quantum Advantage of Trotterized MERA for Strongly-Correlated Systems

Strongly-correlated quantum many-body systems are difficult to study and simulate classically. We recently proposed a variational quantum eigensolver (VQE) based on the multiscale entanglement renormalization ansatz (MERA) with tensors constrained to certain Trotter circuits. Here, we determine the scaling of computation costs for various critical spin chains which substantiates a polynomial quantum advantage in comparison to classical MERA simulations based on exact energy gradients or variational Monte Carlo. Algorithmic phase diagrams suggest an even greater separation for higher-dimensional systems. Hence, the Trotterized MERA VQE is a promising route for the efficient investigation of strongly-correlated quantum many-body systems on quantum computers. Furthermore, we show how the convergence can be substantially improved by building up the MERA layer by layer in the initialization stage and by scanning through the phase diagram during optimization. For the Trotter circuits being composed of single-qubit and two-qubit rotations, it is experimentally advantageous to have small rotation angles. We find that the average angle amplitude can be reduced considerably with negligible effect on the energy accuracy. Benchmark simulations suggest that the structure of the Trotter circuits for the TMERA tensors is not decisive; in particular, brick-wall circuits and parallel random-pair circuits yield very similar energy accuracies.

Miao, Qiang [Duke Quantum Center, Duke University,

Meta Biome: a multiscale model integrating agent-based and metabolic networks to reveal spatial regulation in gut mucosal microbial communities

ABSTRACT Mucosal microbial communities (MMCs) are complex ecosystems near the mucosal layers of the gut essential for maintaining health and modulating disease states. Despite advances in high-throughput omics technologies, current methodologies struggle to capture the dynamic metabolic interactions and spatiotemporal variations within MMCs. In this work, we presentMetaBiome, a multiscale model integrating agent-based modeling (ABM), finite volume methods, and constraint-based models to explore the metabolic interactions within these communities. Integrating ABM allows for the detailed representation of individual microbial agents each governed by rules that dictate cell growth, division, and interactions with their surroundings. Through a layered approach—encompassing microenvironmental conditions, agent information, and metabolic pathways—we simulated different communities to showcase the potential of the model. Using ourin-silicoplatform, we explored the dynamics and spatiotemporal patterns of MMCs in the proximal small intestine and the cecum, simulating the physiological conditions of the two gut regions. Our findings revealed how specific microbes adapt their metabolic processes based on substrate availability and local environmental conditions, shedding light on spatial metabolite regulation and informing targeted therapies for localized gut diseases.MetaBiome provides a detailed representation of microbial agents and their interactions, surpassing the limitations of traditional grid-based systems. This work marks a significant advancement in microbial ecology, as it offers new insights into predicting and analyzing microbial communities. IMPORTANCE Our study presents a novel multiscale model that combines agent-based modeling, finite volume methods, and genome-scale metabolic models to simulate the complex dynamics of mucosal microbial communities in the gut. This integrated approach allows us to capture spatial and temporal variations in microbial interactions and metabolism that are difficult to study experimentally. Key findings from our model include the following: (i) prediction of metabolic cross-feeding and spatial organization in multi-species communities, (ii) insights into how oxygen gradients and nutrient availability shape community composition in different gut regions, and (iii) identification of spatiallyregulated metabolic pathways and enzymes inE. coli. We believe this work represents a significant advance in computational modeling of microbial communities and provides new insights into the spatial regulation of gut microbiome metabolism. The multiscale modeling approach we have developed could be broadly applicable for studying other complex microbial ecosystems.

Microbiology

The Effect of Fiber Strength Stochastics and Local Fiber Volume Fraction on Multiscale Progressive Failure of Composites

Continuous fiber unidirectional polymer matrix composites (PMCs) can exhibit significant local variations in fiber volume fraction as a result of processing conditions that can lead to further local differences in material properties and failure behavior. In this work, the coupled effects of both local variations in fiber volume fraction and the empirically-based statistical distribution of fiber strengths on the predicted longitudinal modulus and local tensile strength of a unidirectional AS4 carbon fiber/ Hercules 3502 epoxy composite were investigated using the special purpose NASA Micromechanics Analysis Code with Generalized Method of Cells (MAC/GMC); local effective composite properties were obtained by homogenizing the material behavior over repeating units cells (RUCs). The predicted effective longitudinal modulus was relatively insensitive to small (~8%) variations in local fiber volume fraction. The composite tensile strength, however, was highly dependent on the local distribution in fiber strengths. The RUC-averaged constitutive response can be used to characterize lower length scale material behavior within a multiscale analysis framework that couples the NASA code FEAMAC and the ABAQUS finite element solver. Such an approach can be effectively used to analyze the progressive failure of PMC structures whose failure initiates at the RUC level. Consideration of the effect of local variations in constituent properties and morphologies on progressive failure of PMCs is a central aspect of the application of Integrated Computational Materials Engineering (ICME) principles for composite materials.

multiscale analysis

Autonomous Nanoparticle Synthesis Guided by In Situ Multiscale Structural Characterization

Autonomous synthesis platforms promise rapid exploration of vast parameter spaces; yet, integrating in situ structural characterization in closed-loop synthesis optimization remains challenging. We demonstrate a realization of such a closed-loop platform coupled with a droplet-flow microreactor, in situ X-ray scattering methods (SAXS/WAXS), and Gaussian process optimization to synthesize citrate-reduced Au nanoparticles with targeted characteristics. The system efficiently explored ∼19,000 synthesis recipes through 365 experiments, achieving precise control over size (4–60 nm) and polydispersity (σ < 0.11) across large citrate/gold ratios, exceeding traditional synthesis boundaries (1–10). Beyond confirming classical Turkevich–Frens trends, partial-dependence analysis revealed strong nonlinear coupling among precursor, citrate, and pH effects. Combining quantitative SAXS/WAXS analysis with electron microscopy characterization, we uncovered that crystallite size (d c ) and particle size (d) follow d c = 0.18d + β, where synthesis chemistry controls the intercept β while maintaining a universal slope. This parallel-band structure enables independent tuning of crystallite domain size at fixed particle diameter through a combination of chloride, gold precursor, citrate, and pH contributions (cross-validated Spearman ρ = 0.7 ± 0.1). High-resolution electron microscopy shows multiple lattice-fringe orientations within single particles, directly confirming polycrystalline domains and the ability to tune d c at the fixed d. The platform’s validation includes indistinguishable static versus flowing measurements, stable droplet transport at 100 °C, and <5% run-to-run variation, establishing a robust framework for mapping and controlling multiscale nanoparticle structure across expansive chemical spaces. In conclusion, the developed closed-loop platform can be applied to a borad range of nanosyntheis processes.

77 NANOSCIENCE AND NANOTECHNOLOGY

Solar Activity Across the Scales: From Small-Scale Quiet-Sun Dynamics to Magnetic Activity Cycles

Observations as well as numerical and theoretical models show that solar dynamics is characterized by complicated interactions and energy exchanges among different temporal and spatial scales. It reveals magnetic self-organization processes from the smallest scale magnetized vortex tubes to the global activity variation known as the solar cycle. To understand these multiscale processes and their relationships, we use a two-fold approach: 1) realistic 3D radiative MHD simulations of local dynamics together with high resolution observations by IRIS, Hinode, and SDO; and 2) modeling of solar activity cycles by using simplified MHD dynamo models and mathematical data assimilation techniques. We present recent results of this approach, including the interpretation of observational results from NASA heliophysics missions and predictive capabilities. In particular, we discuss the links between small-scale dynamo processes in the convection zone and atmospheric dynamics, as well as an early prediction of Solar Cycle 25.

Solar

Solar Activity Across the Scales: from Small-Scale Quiet-Sun Dynamics to Magnetic Activity Cycles

Observations as well as numerical and theoretical models show that solar dynamics is characterized by complicated interactions and energy exchanges among different temporal and spatial scales. It reveals magnetic self-­‐organization processes from the smallest scale magnetized vortex tubes to the global activity variation known as the solar cycle. To understand these multiscale processes and their relationships, we use a two-­fold approach: 1) рealistic 3D radiative MHD simulations of local dynamics together with high-­‐resolution observations by IRIS, Hinode, and SDO; and 2) modeling of solar activity cycles by using simplified MHD dynamo models and mathematical data assimilation techniques. We present recent results of this approach, including the interpretation of observational results from NASA heliophysics missions and predictive capabilities. In particular, we discuss the links between small-­‐scale dynamo processes in the convection zone and atmospheric dynamics, as well as an early prediction of Solar Cycle 25.

Magneti

Absence of Barren Plateaus and Scaling of Gradients in the Energy Optimization of Isometric Tensor Network States

Abstract Vanishing gradients can pose substantial obstacles for high-dimensional optimization problems. Here we consider energy minimization problems for quantum many-body systems with extensive Hamiltonians and finite-range interactions, which can be studied on classical computers or in the form of variational quantum eigensolvers on quantum computers. Barren plateaus correspond to scenarios where the average amplitude of the energy gradient decreases exponentially with increasing system size. This occurs, for example, for quantum neural networks and for brickwall quantum circuits when the depth increases polynomially in the system size. Here we prove that the variational optimization problems for matrix product states, tree tensor networks, and the multiscale entanglement renormalization ansatz are free of barren plateaus. The derived scaling properties for the gradient variance provide an analytical guarantee for the trainability of randomly initialized tensor network states (TNS) and motivate certain initialization schemes. In a suitable representation, unitary tensors that parametrize the TNS are sampled according to the uniform Haar measure. We employ a Riemannian formulation of the gradient based optimizations which simplifies the analytical evaluation.

Barthel, Thomas

RACORO Continental Boundary Layer Cloud Investigations: 1. Case Study Development and Ensemble Large-Scale Forcings

Observation-based modeling case studies of continental boundary layer clouds have been developed to study cloudy boundary layers, aerosol influences upon them, and their representation in cloud- and global-scale models. Three 60 h case study periods span the temporal evolution of cumulus, stratiform, and drizzling boundary layer cloud systems, representing mixed and transitional states rather than idealized or canonical cases. Based on in situ measurements from the Routine AAF (Atmospheric Radiation Measurement (ARM) Aerial Facility) CLOWD (Clouds with Low Optical Water Depth) Optical Radiative Observations (RACORO) field campaign and remote sensing observations, the cases are designed with a modular configuration to simplify use in large-eddy simulations (LES) and single-column models. Aircraft measurements of aerosol number size distribution are fit to lognormal functions for concise representation in models. Values of the aerosol hygroscopicity parameter, kappa, are derived from observations to be approximately 0.10, which are lower than the 0.3 typical over continents and suggestive of a large aerosol organic fraction. Ensemble large-scale forcing data sets are derived from the ARM variational analysis, European Centre for Medium-Range Weather Forecasts, and a multiscale data assimilation system. The forcings are assessed through comparison of measured bulk atmospheric and cloud properties to those computed in "trial" large-eddy simulations, where more efficient run times are enabled through modest reductions in grid resolution and domain size compared to the full-sized LES grid. Simulations capture many of the general features observed, but the state-of-the-art forcings were limited at representing details of cloud onset, and tight gradients and high-resolution transients of importance. Methods for improving the initial conditions and forcings are discussed. The cases developed are available to the general modeling community for studying continental boundary clouds.

Boundary layers

Comparison of Dust Optical Depth From Multi-Sensor Products and MONARCH (Multiscale Online Non-hydrostatic AtmospheRe CHemistry) Dust Reanalysis Over North Africa, the Middle East, and Europe

Aerosol reanalysis datasets are model-based, observationally constrained, continuous 3D aerosol fields with a relatively high temporal frequency that can be used to assess aerosol variations and trends, climate effects, and impacts on socioeconomic sectors, such as health. Here we compare and assess the recently published MONARCH (Multiscale Online Non-hydrostatic AtmospheRe CHemistry) high-resolution regional desert dust reanalysis over northern Africa, the Middle East, and Europe (NAMEE) with a combination of ground-based observations and space-based dust retrievals and products. In particular, we compare the total and coarse dust optical depth (DOD) from the new reanalysis with DOD products derived from MODIS (MODerate resolution Imaging Spectroradiometer), MISR (Multi-angle Imaging SpectroRadiometer), and IASI (Infrared Atmospheric Sounding Interferometer) spaceborne instruments. Despite the larger uncertainties, satellite-based datasets provide a better geographical coverage than ground-based observations, and the use of different retrievals and products allows at least partially overcoming some single-product weaknesses in the comparison. Nevertheless, limitations and uncertainties due to the type of sensor, its operating principle, its sensitivity, its temporal and spatial resolution, and the methodology for retrieving or further deriving dust products are factors that bias the reanalysis assessment. We, therefore, also use ground-based DOD observations provided by 238 stations of the AERONET (AErosol RObotic NETwork) located within the NAMEE region as a reference evaluation dataset. In particular, prior to the reanalysis assessment, the satellite datasets were evaluated against AERONET, showing moderate underestimations in the vicinities of dust sources and downwind regions, whereas small or significant overestimations, depending on the dataset, can be found in the remote regions. Taking these results into consideration, the MONARCH reanalysis assessment shows that total and coarse-DOD simulations are consistent with satellite- and ground-based data, qualitatively capturing the major dust sources in the area in addition to the dust transport patterns. Moreover, the MONARCH reanalysis reproduces the seasonal dust cycle, identifying the increased dust activity that occurred in the NAMEE region during spring and summer. The quantitative comparison between the MONARCH reanalysis DOD and satellite multi-sensor products shows that the reanalysis tends to slightly overestimate the desert dust that is emitted from the source regions and underestimate the transported dust over the outflow regions, implying that the model's removal of dust particles from the atmosphere, through deposition processes, is too effective. More specifically, small positive biases are found over the Sahara desert (0.04) and negative biases over the Atlantic Ocean and the Arabian Sea (−0.04), which constitute the main pathways of the long-range dust transport. Considering the DOD values recorded on average there, such discrepancies can be considered low, as the low relative bias in the Sahara desert (< 50 %) and over the adjacent maritime regions (< 100 %) certifies. Similarly, over areas with intense dust activity, the linear correlation coefficient between the MONARCH reanalysis simulations and the ensemble of the satellite products is significantly high for both total and coarse DOD, reaching 0.8 over the Middle East, the Atlantic Ocean, and the Arabian Sea and exceeding it over the African continent. Moreover, the low relative biases and high correlations are associated with regions for which large numbers of observations are available, thus allowing for robust reanalysis assessment.

Michail Mytilinaios

Multilevel Algorithm for Atmospheric Data Assimilation

A multiscale algorithm for the problem of optimal statistical interpolation of observed data has been developed. This problem includes the calculation of the vector of the 'analyzed' (best estimated) atmosphere flow field w(sup a) by the formula: w(sup a) = w(sup f) + P(sup f) H(sup T) y, where the quantity y is defined by the equation (H P(sup f) H(sup T) + R)y = w(sup o) - H w(sup f), using the given model forecast first guess w(sup f) and the vector of observations w(sup o); H is an interpolation operator from the regular grid to the observation network, P(sup f) is the forecast error covariance matrix, and R is the observation error covariance matrix. At this initial stage the case of univariate analysis of single level radiosonde height data is considered. The matrix R is assumed to be diagonal, and the matrix P(sup f) is assumed to be given by the formula P(sub ij)(sup f) = sigma(sub i)(sup f) mu(sub ij) sigma(sub j)(sub f), where mu(sub ij) is a smooth, decreasing function of the distance between the i-th and the j-th points. In this paper we describe a multiscale iterative process based on a multiresolution, simultaneous displacement technique and a localized variational calculation of iteration parameters.

Brandt, Achi

High-Resolution NO2 Observations from the Airborne Compact Atmospheric Mapper: Retrieval and Validation

Nitrogen dioxide (NO2) is a short-lived atmospheric pollutant that serves as an air quality indicator and is itself a health concern. The Airborne Compact Atmospheric Mapper (ACAM) was flown on board the NASA UC-12 aircraft during the Deriving Information on Surface Conditions from Column and Vertically Resolved Observations Relevant to Air Quality Maryland field campaign in July 2011. The instrument collected hyperspectral remote sensing measurements in the 304-910 nm range, allowing daytime observations of several tropospheric pollutants, including nitrogen dioxide (NO2), at an unprecedented spatial resolution of 1.5 × 1.1 sq. km. Retrievals of slant column abundance are based on the differential optical absorption spectroscopy method. For the air mass factor computations needed to convert these retrievals to vertical column abundance, we include high-resolution information for the surface reflectivity by using bidirectional reflectance distribution function data from the Moderate Resolution Imaging Spectroradiometer. We use high-resolution simulated vertical distributions of NO2 from the Community Multiscale Air Quality and Global Modeling Initiative models to account for the temporal variation in atmospheric NO2 to retrieve middle and lower tropospheric NO2 columns (NO2 below the aircraft). We compare NO2 derived from ACAM measurements with in situ observations from NASA's P-3B research aircraft, total column observations from the ground-based Pandora spectrometers, and tropospheric column observations from the space-based Ozone Monitoring Instrument. The high-resolution ACAM measurements not only give new insights into our understanding of atmospheric composition and chemistry through observation of subsampling variability in typical satellite and model resolutions, but they also provide opportunities for testing algorithm improvements for forthcoming geostationary air quality missions.

Lamsal, L. N.