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At least 685 records · Page 38

What can we learn from relaxation measurements of a laser-perturbed atmosphere? A modeling study

The chemical kinetic aspects of a transient increase in OH and HO2 by several orders of magnitude are explored in three model tropospheres. This chemical kinetic modeling effort was undertaken to support the operation of a pump-and-probe LIDAR instrument. A powerful excimer laser pulse perturbs the troposphere after which its relaxation back to steady state is examined by remote sensing, for example by DIAL or LIF. Instead of probing ambient levels of key free radicals, a study of the relaxation kinetics in real time enables chemical mechanistic studies in situ.

Clericetti, Agostino↗

Development and Validation of an Empirical Ocean Color Algorithm with Uncertainties: A Case Study with the Particulate Backscattering Coefficient

We explored how algorithm (model) and in situ measurement (observation) uncertainties can effectively be incorporated into empirical ocean color model development and assessment. In this study we focused on methods for deriving the particulate backscattering coefficient at 555 nm, b(bp)(555)/(m). We developed a simple empirical algorithm for deriving b(bp)(555) as a function of a remote sensing reflectance line height (LH) metric. Model training was performed using a high-quality bio-optical dataset that contains coincident in situ measurements of the spectral remote sensing reflectances, R(rs)(λ)/(sr), and the spectral particulate backscattering coefficients, b(bp)(λ). The LH metric used is defined as the magnitude of Rrs(555) relative to a linear baseline drawn between R(rs)(490) and R(rs)(670). Using an independent validation dataset, we compared the skill of the LH-based model with two other models. We used contemporary validation metrics, including bias and mean absolute error (MAE), that were corrected for model and observation uncertainties. The results demonstrated that measurement uncertainties do indeed impact contemporary validation metrics such as mean bias and MAE. Zeta-scores and z-tests for overlapping confidence intervals were also explored as potential methods for assessing model skill.

ocean color↗

Inference of neutrino flavor evolution through data assimilation and neural differential equations

The evolution of neutrino flavor in dense environments such as core-collapse supernovae and binary compact object mergers constitutes an important and unsolved problem. Its solution has potential implications for the dynamics and heavy-element nucleosynthesis in these environments. In this paper, we build upon recent work to explore inference-based techniques for the estimation of model parameters and neutrino flavor evolution histories. Here, we combine data assimilation, ordinary differential equation solvers, and neural networks to craft an inference approach tailored for nonlinear dynamical systems. Using this architecture, and a simple two-neutrino-beam, two-flavor model, we compare the performances of nine different optimization algorithms and expand upon previous assessments of the efficacy of inference for tackling problems in flavor evolution. We find that employing this new architecture, together with evolutionary optimization algorithms, accurately captures flavor histories in the small-scale model and allows us to quickly explore both model parameters and initial flavor content. In future work we plan to extend these inference techniques to large numbers of neutrinos.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Generative Models for Crystalline Materials

Understanding structure-property relationships in materials is fundamental in condensed matter physics and materials science. Over the past few years, machine learning (ML) has emerged as a powerful tool for advancing this understanding and accelerating materials discovery. Early ML approaches primarily focused on constructing and screening large material spaces to identify promising candidates for various applications. More recently, research efforts have increasingly shifted toward generating crystal structures using end-to-end generative models. This review analyzes the current state of generative modeling for crystal structure prediction and de novo generation. It examines crystal representations, outlines the generative models used to design crystal structures, and evaluates their respective strengths and limitations. Furthermore, the review highlights experimental considerations for evaluating generated structures and provides recommendations for suitable existing software tools. Emerging topics, such as modeling disorder and defects, integration in advanced characterization, incorporating synthetic feasibility constraints, and model explainability are explored. Ultimately, this work aims to inform both experimental scientists looking to adapt suitable ML models to their specific circumstances and ML specialists seeking to understand the unique challenges related to inverse materials design and discovery.

Metni, Houssam [Karlsruhe Inst. of Technology (KIT↗

Thermal Adaptation of Enzyme‐Mediated Processes Reduces Simulated Soil CO2 Fluxes Upon Soil Warming

Abstract Understanding factors influencing carbon effluxes from soils to the atmosphere is important in a world experiencing climatic change. Two important uncertainties related to soil organic carbon (SOC) stock responses to a changing climate are (a) whether soil microbial communities acclimate or adapt to changes in soil temperature and (b) how to represent this process in SOC models. To further explore these issues, we included thermal adaptation of enzyme‐mediated processes in a mechanistic SOC model (ReSOM) using the macromolecular rate theory. Thermal adaptation is defined here to encompass all potential responses of soil microbes and microbial communities following a change in temperature. To assess the effects of thermal adaptation of enzyme‐mediated processes on simulated SOC losses, ReSOM was applied to data collected from a 13‐year soil warming experiment. Results show that a model omitting thermal adaptation of enzyme‐mediated processes substantially overestimates observed CO 2 effluxes during the initial years of soil warming. The bias against observed CO 2 effluxes was lower for models including thermal adaptation of enzyme‐mediated processes. In addition, for a simulated linear 3°C soil warming over 100 years, models including thermal adaptation of enzyme‐mediated processes simulated SOC losses of a factor of three smaller than models omitting this process. As thermal adaptation of microbial community characteristics is generally not included in models simulating feedback between the soil, biosphere and atmosphere, we encourage future studies to assess the potential impact that microbial adaptation has on soil carbon – climate feedback representations in models. Plain Language Summary A major uncertainty in projecting how much soil organic carbon (SOC) will be converted to CO 2 as a consequence of climate change is related to how soil microbes may adapt to increasing soil temperatures. While this “microbial thermal adaptation” has been shown to occur in short‐term lab incubation experiments, its effect on SOC cycling on a decadal timescale is not clear. To address this knowledge gap, a mechanistic SOC model was used to simulate data collected from a 13‐year soil warming experiment, to assess how microbial thermal adaptation affects predicted SOC losses upon soil warming. The model results show that incorporating microbial thermal adaptation into the model led to reduced CO 2 effluxes from the soil to the atmosphere compared to the common approach of omitting this mechanism. Our results imply that projected SOC losses for the decades to come may be reduced when this mechanism is incorporated in land models. We therefore advocate for more research on the mechanisms controlling microbial thermal adaptation, and how to implement this mechanism in SOC models. Key Points A crucial aspect of soil organic carbon (SOC) models is the representation of soil microbes Predicted soil CO 2 fluxes upon soil warming are reduced when accounting for microbial thermal adaptation On a centennial time scale, this thermal adaptation results in up to a factor of three lower predicted SOC loss

Van de Broek, Marijn↗

A numerical method for prediction of compressible turbulent flows with closure models

A new computer code to solve the time averaged Navier-Stokes equations is developed. Many of the state-of-the-art numerical techniques and algorithms have been tested and implemented in the program in order to achieve a better numerical accuracy and code efficiency. Various turbulence models are tested for a wide range of flows. The initial focus has been on two-equation eddy-viscosity models, which are the most advanced available in current compressible flow codes. The long term goal will be to test Reynolds-Stress models and to explore their performance in the high Mach number range. Although testing and improvement of turbulence models for supersonic and hypersonic flows is the primary objective of this research, part of the effort has been devoted to analyzing the vortex breakdown phenomena using new computer programs. Some preliminary results on the breakdown of a vortex flow in a tube are reported. Present calculations are restricted to two dimensional flow geometry.

Huang, P. G.↗

Assimilation of Multi-Frequency, Multi-Polarization Passive Microwave Brightness Temperature Observations in North America over Snow-Covered Regions Using Support Vector Machines

Accurately estimating the mass of water within a snowpack (a.k.a. snow water equivalent, or SWE) across regional or continental scales is a challenge. In order to overcome some of the limitations in traditional SWE retrieval algorithms or radiative transfer-based snow emission models, this study explores the use of a support vector machine (SVM) to merge an advanced land surface model within a radiance emission (i.e., brightness temperature) assimilation framework. The goal of direct radiance assimilation is preferable as it avoids inconsistencies in the use of ancillary data between the assimilation system and the independently-generated geophysical retrieval. The impact of assimilating multiple observations simultaneously at different frequency and polarization combinations is then evaluated via comparisons to state-of-the-art SWE and snow depth products as well as available ground-based measurements across North America for the years 2002 through 2011. It is found that assimilation-derived estimates (relative to estimates without assimilation) tend to better agree with state-of-the-art snow products. In addition, an overall improvement in goodness-of-fit statistics for snow estimates is achieved via assimilation when compared against ground-based snow measurements. In addition, these improvements in snow are shown to translate into improvements in streamflow predictions. Specifically, 11 out of the 13 major snow-dominated basins investigated have improved cumulative runoff estimates versus ground-based discharge measurements compared to the no-assimilation scenario. It is proven that a SVM can serve as an efficient and effective observation operator for a snow mass analysis within a radiance assimilation system.

Xue, Yuan↗

Fan Noise Predictions of the NASA Source Diagnostic Test Using Unsteady Simulations with LAVA Part I: Near-Field Aerodynamics and Turbulence

A sliding mesh technique within the Launch, Ascent, and Vehicle Aerodynamics (LAVA) computational framework is validated using the experimental dataset collected as part of the NASA Source Diagnostic Test (SDT) campaign. Two modeling approaches are explored: the unsteady Reynolds-Averaged Navier Stokes (URANS) with Spalart-Allmaras (SA) turbulence model closure, and a hybrid Reynolds-Averaged Navier Stokes/Large Eddy Simulation (RANS/LES) paradigm employing a Zonal Detached Eddy Simulation (ZDES) closure with enhanced shielding protection. Fan stage performance metrics, aerodynamic quantities and turbulent flow structures are analyzed in this work. Initial studies focusing on grid and time-step sensitivity are presented. Sensitivity to different variants of the SA turbulence model is analyzed, supporting the use of the baseline SA model in the production runs. Two conditions are analyzed in detail using URANS and hybrid RANS/LES (HRLES). Mean flow quantities are well-captured by both methods in the low-speed (approach) regime. While URANS misses all the upstream-propagating noise in the inlet due to the rotor-locked tones being evanescent in nature at subsonic fan tip speeds, HRLES captures this broadband component in its pressure field. At the high-speed (sideline) condition, URANS shows better agreement with the SDT data than HRLES in the interstage flow-field. In this regime, URANS captures the tonal content propagating through the inlet, since the tones are now cut-on. Both methods are suitable to capture fan stage performance metrics and mean flow quantities, but only HRLES is able to resolve the fine turbulent structures responsible for broadband noise. The results support the use of the sliding mesh technique implemented in this work for future turbomachinery applications within the LAVA solver framework.

AATT↗

Fan Noise Predictions of the NASA Source Diagnostic Test Using Unsteady Simulations with LAVA Part I: Near-Field Aerodynamics and Turbulence

A sliding mesh technique within the Launch, Ascent, and Vehicle Aerodynamics (LAVA) computational framework is validated using the experimental dataset collected as part of the NASA Source Diagnostic Test (SDT) campaign. Two modeling approaches are explored: the unsteady Reynolds-Averaged Navier Stokes (URANS) with Spalart-Allmaras (SA) turbulence model closure, and a hybrid Reynolds-Averaged Navier Stokes/Large Eddy Simulation (RANS/LES) paradigm employing a Zonal Detached Eddy Simulation (ZDES) closure with enhanced shielding protection. Fan stage performance metrics, aerodynamic quantities and turbulent flow structures are analyzed in this work. Initial studies focusing on grid and time-step sensitivity are presented. Sensitivity to different variants of the SA turbulence model is analyzed, supporting the use of the baseline SA model in the production runs. Two conditions are analyzed in detail using URANS and hybrid RANS/LES (HRLES). Mean flow quantities are well-captured by both methods in the low-speed (approach) regime. While URANS misses all the upstream-propagating noise in the inlet due to the rotor-locked tones being evanescent in nature at subsonic fan tip speeds, HRLES captures this broadband component in its pressure field. At the high-speed (sideline) condition, URANS shows better agreement with the SDT data than HRLES in the interstage flow-field. In this regime, URANS captures the tonal content propagating through the inlet, since the tones are now cut-on. Both methods are suitable to capture fan stage performance metrics and mean flow quantities, but only HRLES is able to resolve the fine turbulent structures responsible for broadband noise. The results support the use of the sliding mesh technique implemented in this work for future turbomachinery applications within the LAVA solver framework.

AATT↗

Traceable Black-Box Watermarks For Federated Learning

Due to the distributed nature of Federated Learning (FL) systems, each local client has access to the global model, which poses a critical risk of model leakage. Existing works have explored injecting watermarks into local models to enable intellectual property protection. However, these methods either focus on non-traceable watermarks or traceable but white-box watermarks. We identify a gap in the literature regarding the formal definition of traceable black-box watermarking and the formulation of the problem of injecting such watermarks into FL systems. In this work, we first formalize the problem of injecting traceable black-box watermarks into FL. Based on the problem, we propose a novel server-side watermarking method, TraMark, which creates a traceable watermarked model for each client, enabling verification of model leakage in black-box settings. To achieve this, TraMark partitions the model parameter space into two distinct regions: the main task region and the watermarking region. Subsequently, a personalized global model is constructed for each client by aggregating only the main task region while preserving the watermarking region. Each model then learns a unique watermark exclusively within the watermarking region using a distinct watermark dataset before being sent back to the local client. Extensive results across various FL systems demonstrate that TraMark ensures the traceability of all watermarked models while preserving their main task performance.

Xu, Jiahao [University of Nevada, Reno]↗

Boundary Conditions of the Heliosphere

As described in the Revised Task Statement for this grant (submitted following the award at a reduced budget), my role in these investigations is to focus on the theoretical calculations relevant to the ionization state and dust content of the Local Cloud that surrounds the Solar System. An important motivation for our investigations is to aid in the interpretation of pick-up ion (PUI) and anomalous cosmic ray (ACR) observations which depends on knowledge of the flux of neutral atoms of various elements into the heliosphere. This flux depends on the ionization and elemental abundances of the gas of the Local Cloud. We have made substantial progress in our program to understand the ionization of the Local Cloud. Our steady state photoionization models are remarkably successful in accounting for the ionization observed both by line of sight (column density) observations towards nearby stars and in situ measurements. By lifting some of the simplifying assumptions in our earlier modeling we hope to make further progress in this understanding. In future work on this project we will continue our exploration of photoionization models, focusing on making sense of the differences between the LIC and the BC. In addition we will explore the effects of altered abundances in the hot gas on the ionization and thermal balance in the LIC.

Frisch, Priscilla C.↗

Parameter estimation from spontaneous imbibition into volcanic tuff

Two-phase fluid flow properties underlie quantitative prediction of water and gas movement, but constraining these properties typically requires multiple time-consuming laboratory methods. The estimation of two-phase flow properties (van Genuchten parameters, porosity, and intrinsic permeability) is illustrated in cores of vitric nonwelded volcanic tuff using Bayesian parameter estimation that fits numerical models to observations from spontaneous imbibition experiments. The uniqueness and correlation of the estimated parameters is explored using different modeling assumptions and subsets of the observed data. The resulting estimation process is sensitive to both moisture retention and relative permeability functions, thereby offering a comprehensive method for constraining both functions. The data collected during this relatively simple laboratory experiment, used in conjunction with a numerical model and a global optimizer, result in a viable approach for augmenting more traditional capillary pressure data obtained from hanging water column, membrane plate extractor, or mercury intrusion methods. This method may be useful when imbibition rather than drainage parameters are sought, when larger samples (e.g., including heterogeneity or fractures) need to be tested that cannot be accommodated in more traditional methods, or when in educational laboratory settings.

58 GEOSCIENCES↗

Interpreting Write Performance of Supercomputer I/O Systems with Regression Models

This work seeks to advance the state of the art in HPC I/O performance analysis and interpretation. In particular, we demonstrate effective techniques to: (1) model output performance in the presence of I/O interference from production loads; (2) build features from write patterns and key parameters of the system architecture and configurations; (3) employ suitable machine learning algorithms to improve model accuracy. We train models with five popular regression algorithms and conduct experiments on two distinct production HPC platforms. We find that the lasso and random forest models predict output performance with high accuracy on both of the target systems. We also explore use of the models to guide adaptation in I/O middleware systems, and show potential for improvements of at least 15% from model-guided adaptation on 70% of samples, and improvements up to 10× on some samples for both of the target systems.

Xie, Bing↗

The Chemistry and Excitation of Water in Molecular Clouds

We model the chemistry and thermal balance of opaque molecular clouds exposed to an external flux of ultraviolet photons. We include the processes of gas phase and grain surface chemical reactions; in particular we examine closely the freezing of atoms and molecules onto grain surfaces and the desorption of molecules from grain surfaces as a function of depth into a molecular cloud. We find that on the surface of a molecular cloud the gas phase water abundances are low because of photodissociation, and the grain phase water (ice) abundance is low because of photodesorption of water from the grain surfaces. Deeper into the cloud, at A(sub v) less than or approximately 2-8 depending on the strength of the external ultraviolet flux, the gas phase water abundance increases with depth as the photodissociation rates decline due to dust attenuation of the ultraviolet field. However, beyond A(sub v) less than or approximately 2-8 the gas phase water abundance declines because the water freezes as water ice on the grains, and photodesorption is no longer effective in clearing the ice. A peak water abundance of about 10(exp -6) to 10(exp -7) occurs at about A(sub v) approximately 2-8, relatively independent of the gas density and the ultraviolet field. We show that such a model matches very closely the observations of the Submillimeter Wave Astronomical Satellite (SWAS), a NASA Small Explorer Mission. The model elucidates several mechanisms that have been recently invoked to understand gas phase chemistry in clouds, including-the freeze-out of molecules onto grain surface, the desorption of these molecules from the surfaces, and the abundance gradients of molecules as functions of depth into molecular clouds.

Hollenbach, David↗

Investigation of Longitudinal Aero-Propulsive Interactions of a Small Quadrotor Unmanned Aircraft

This paper presents recent results studyingthe influence of aero-propulsive interactioneffects on a small quadrotor vehicle using isolated rotor, bareairframe,andpoweredairframe static wind tunnel test results.Aerodynamic interaction model development was explored utilizing system identification tools and incorporatedintoa previously developed NASA quadrotor flight dynamic simulation.The aerodynamic interaction model improvedtheaccuracyof the simulation in comparisonto free-flight and static wind tunnel resultswithheld from model development. Comparisons between models of different fidelity were completed to demonstrate the effects of aerodynamic interactionson model accuracy and provide recommendations for modeling requirements.

George Altamirano↗

Simulations of the Modular Axisymmetric Scramjet Test Rig Under Reacting Flow Conditions

Simulations of the Air Force Research Laboratory (AFRL) Modular Axisymmetric Scramjet Test Rig (MASTeR) are presented. MASTeR is a parametric test article capable of investigating various scramjet cavity flameholder designs and fueling strategies with the goal to characterize and optimize flameholding capability. In the current work, three cavity aspect ratios, and two fueling strategies (upstream and in-cavity) with ethylene at a nominal facility pressure and temperature condition are evaluated. The reacting simulations are performed, and the resulting flow characteristics are discussed. For each configuration and fueling strategy, cavity residence time, entrainment rate, and fuel-air equivalence ratio are computed. The MASTeR geometry is defined in Engineering Sketch Pad (ESP) and the simulations use a sketch-to-solution (S2S) automated unstructured grid adaptation tool in VULCAN-CFD. This tool automatically generates a simulation grid from the ESP geometry and systematically adapts it to the numerical solution based on the Hessian error estimate of a specified flow field parameter. Reynolds averaged simulations (RAS) are used with a two-equation linear eddy viscosity and diffusivity model. The resulting database can be compared with the experimental data as those become available, and explored to develop models for cavity performance for scramjet propulsion design applications.

hypersonics↗

Simulations of the Modular Axisymmetric Scramjet Test Rig Under Reacting Flow Conditions

Simulations of the Air Force Research Laboratory (AFRL) Modular Axisymmetric Scramjet Test Rig (MASTeR) are presented. MASTeR is a parametric test article capable of investigating various scramjet cavity flameholder designs and fueling strategies with the goal to characterize and optimize flameholding capability. In the current work, three cavity aspect ratios, three depths, and two fueling strategies (upstream and in-cavity) with ethylene at a nominal facility pressure and temperature conditions are evaluated. The simulations are performed for mixing-only and reacting flows, and the resulting flow characteristics are compared. For each configuration and fueling strategy, cavity residence time, entrainment rate, and fuel-air equivalence ratio are computed. The MASTeR geometry is defined in the Engineering Sketch Pad (ESP) and the simulations use a sketch-to-solution (S2S) automated unstructured grid adaptation tool in VULCAN-CFD. This tool automatically generates a simulation grid from the ESP geometry and systematically adapts it to the numerical solution based on the Hessian error estimate of a specified flow field parameter. Reynolds averaged simulations (RAS) are used with typical two-equation linear eddy viscosity and diffusivity model. The resulting database can be compared with the experimental data as those becomes available and explored to develop models for cavity performance for scramjet propulsion design applications.

hypersonics↗