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At least 1,117 records · Page 62

Global CO2 Distributions over Land from the Greenhouse Gases Observing Satellite (GOSAT)

January 2009 saw the successful launch of the first space-based mission specifically designed for measuring greenhouse gases, the Japanese Greenhouse gases Observing SATellite (GOSAT). We present global land maps (Level 3 data) of column-averaged CO2 concentrations (X(sub CO2)) derived using observations from the GOSAT ACOS retrieval algorithm, for July through December 2009. The applied geostatistical mapping approach makes it possible to generate maps at high spatial and temporal resolutions that include uncertainty measures and that are derived directly from the Level 2 observations, without invoking an atmospheric transport model or estimates of CO2 uptake and emissions. As such, they are particularly well suited for comparison studies. Results show that the Level 3 maps for July to December 2009 on a lO x 1.250 grid, at six-day resolution capture much of the synoptic scale and regional variability of X(sub CO2), in addition to its overall seasonality. The uncertainty estimates, which reflect local data coverage, X(sub CO2) variability, and retrieval errors, indicate that the Southern latitudes are relatively well-constrained, while the Sahara Desert and the high Northern latitudes are weakly-constrained. A probabilistic comparison to the PCTM/GEOS-5/CASA-GFED model reveals that the most statistically significant discrepancies occur in South America in July and August, and central Asia in September to December. While still preliminary, these results illustrate the usefulness of a high spatiotemporal resolution, data-driven Level 3 data product for direct interpretation and comparison of satellite observations of highly dynamic parameters such as atmospheric CO2.

Hammerling, Dorit M.↗

Radial Profiles of Plasma Electron Characteristics in a Low-Power Arcjet

Since 1960, the Arc Jet Complex at NASA Ames Research Center has been a source of long-duration, high-enthalpy flow for materials testing with application to the thermal protection of aerospace vehicle components. From their inception the facilities have played an integral role supporting many of NASA's space flight programs and numerous DoD projects. In recent years advancements in computational fluid dynamics (CFO) have made the resultant models a valuable tool for assessing and predicting performance, however, the inherent limitation of models to compensate for a dissociated, transitionally high temperature nonequilibrated flowfield have made further measurements necessary. The use of electrostatic probe diagnostics within similarly harsh plasma environments in previous studies have been met with much success. In this study, the use of a single Langmuir probe was implemented to characterize the plasma parameters of interest as they vary radially within a large volume of the plume. Classical Langmuir probe theory was applied to achieve first order estimates of the heavy particle temperature, the ratio T(sub i)/T(sub e), and the ionization fraction. As expected, both the electron temperature and electron density measurements show a dependence on radial distance from the plume centerline, with electron density profiles showing the largest dependence. This paper aims to validate and strengthen modeling work conducted at the NASA Ames Research Center by measuring the critical plasma parameters (electron temperature, electron density, and plasma potential) within the arc plume of a subscale arc jet. These parameters are intended to give physical insight into the flow characteristics while providing the necessary boundary conditions to validate full scale simulations.

Codron, Douglas↗

Transition prediction in hypersonic regime on complex geometries with RANS-based models

In the near future, RANS computations will continue to play a significant role in the design of hypersonic vehicles with complex geometries. Therefore, it is imperative to continue testing, benchmarking, and refining the RANS models. In the present study, we evaluate RANS-like, transport equations-based models for predicting laminar-turbulent transition over a full-scale scale model of the BOLT flight configuration that was tested in the CUBRC LENS-II wind tunnel test facility. Based on the availability of the experimental results, comparisons are made between computations from several pre-existing transition models and Computational Fluid Dynamics (CFD) codes, with an emphasis on using the same computational meshes and flow conditions for all computations. The analysis covers the sensitivity of the transition predictions to the input parameters for five different transition models (four mainstream models designed for low-speed flows and a uniquely high-speed model), grid resolution, and the details of model implementation across three different flow solvers. The results show that the phenomenological models can describe significant aspects of the measured transition front. However, a number of additional improvements are required before these models can offer more reliable estimates of transition in high-speed flows.

CFD↗

Transition Prediction in Hypersonic Regime on Complex Geometries With Rans-Based Models

In the near future, RANS computations will continue to play a significant role in the design of hypersonic vehicles with complex geometries. Therefore, it is imperative to continue testing, benchmarking, and refining the RANS models. In the present study, we evaluate RANS-like, transport equations-based models for predicting laminar-turbulent transition over a full-scale scale model of the BOLT flight configuration that was tested in the CUBRC LENS-II wind tunnel test facility. Based on the availability of the experimental results, comparisons are made between computations from several pre-existing transition models and Computational Fluid Dynamics (CFD) codes, with an emphasis on using the same computational meshes and flow conditions for all computations. The analysis covers the sensitivity of the transition predictions to the input parameters for five different transition models (four mainstream models designed for low-speed flows and a uniquely high-speed model), grid resolution, and the details of model implementation across three different flow solvers. The results show that the phenomenological models can describe significant aspects of the measured transition front. However, a number of additional improvements are required before these models can offer more reliable estimates of transition in high-speed flows.

CFD↗

AI-Science for Performance Optimization and Diagnosis of Science Instrument Federations

Next generation of science workflows are expected to be executed over complex federations composed of supercomputers, science instruments, storage systems and networks, with new additions of the edge and cloud systems and services. The sheer complexity of these multi-domain federations makes it hard to manage them and optimize their performance, as small impedance mismatches (that can dynamically develop between systems) could drastically degrade the entire federation performance. Recent proliferation of Software Defined Everything (SDX) technologies combined with containerization frameworks provide custom instruments that can monitor and collect critical measurements at various levels to support diagnoses and performance optimization; but their data too enormous for human operators and analysts to process and generate decisions. Machine Learning (ML) methods that extract critical parameters, relationships and trends from the data offer general solutions. Artificial Intelligence (AI) and ML methods must be custom-developed for these problems based on solid, rigorous foundations, since black-box approaches are often ineffective and unsound.We propose to develop comprehensive AI-Science for the performance of science federations to (i) monitor and control storage, networks, experiments, and computing systems across multiple domains via softwarization layers, at speeds and scales orders of magnitude superior to current practice, (ii) optimally realize and orchestrate complex workflows with high performance by using dynamic state and performance estimation methods, and (iii) aggregate measurements across sites and time to develop infrastructure-level profiles, optimizations and diagnoses using AI-Science based on foundational principles from ML, game theory, and information fusion areas.

Rao, Nageswara↗

A phased workflow to define permit‐ready locations for large volume CO 2 injection and storage

Abstract To‐date, only two UIC Class VI permits have been issued by the US Environmental Protection Agency. We illustrate a four‐phase workflow to first identify regional storage resources and then down‐select sites to yield permit‐ready locations that can accept and store large volumes of CO 2 . Specific permit requirements should guide objectives and define deliverables of respective workflow phases. In the first phase we used available regional data and screened structure and injection zones to locate resources that match CO 2 volumes planned to be captured. Available data were also used to assess presence and depth of usable groundwater, the key resource being protected via permitting. We then used advanced, closed‐form, analytical solutions (EASiTool) to estimate CO 2 injectivity into each hydrologically connected injection compartment. In the second phase we acquired and conditioned additional wireline logs and leased available seismic datasets. We interpreted the depositional systems from wireline well‐log character and mapped sandbody geometry to interpolate injection and confining‐zone distribution. Using available data, we mapped faults and locations of freshwater and overpressure (or other capacity‐limiting geologic parameters) in more detail. In the third phase, we used the augmented geologic data to develop a static model for the selected area, extracted the areas of highest interest, and generated and ran dynamic (flow) models. In a fourth phase, we reduced major uncertainties identified in earlier phases. Our case study indicates that to complete preparation of a permit application requires (1) improved lithologic characterization information (thicknesses and horizontal and vertical connectivity) and (2) better definition of poorly defined local faults. © 2023 The Authors. Greenhouse Gases: Science and Technology published by Society of Chemical Industry and John Wiley & Sons Ltd.

58 GEOSCIENCES↗

Impact analysis of DERs on bulk power system stability through the parameterization of aggregated DER_a model for real feeders

With an ever increasing percentage of distributed energy resources (DERs) connected behind the meter in the distribution system, it is becoming increasingly important to equip transmission planners with the visibility of DER dynamic performance in distribution system. Not having visibility of the disconnection of DERs with the occurrence of transmission events, could result in an erroneous view of the stability of bulk power system. Here, in this paper, a parameterized aggregated model (DER_a) serves as a representation of the distribution-level dynamics of real residential feeders, which is used for analysis of bulk power system stability. The parameters are obtained by executing dynamic Monte Carlo simulations. Faults are then induced at the substation level causing the DERs to trip which subsequently enables the parameterization of the low and high voltage breakpoints (v l0 , v l1 , v h0 , and v h1 ) of the DER_a model’s partial voltage trip block. These parameters are then utilized to study the effectiveness of the DER_a model to represent the behavior of the aggregated DERs’ response and their impact on the bulk power system. The case study shows the ability of the positive-sequence DER_a model to provide an accurate estimation of DERs that are susceptible to trip due to 3-$\phi$ and 1-$\phi$ faults of transmission.

14 SOLAR ENERGY↗

Encoding nonlinear and unsteady aerodynamics of limit cycle oscillations using nonlinear sparse Bayesian learning

This article investigates the applicability of a recently proposed, nonlinear sparse Bayesian learning (NSBL) algorithm to identify and estimate the complex aerodynamics of limit cycle oscillations. NSBL provides a semi-analytical framework for determining the data-optimal sparse model nested within a (potentially) over-parameterized model. This is particularly relevant to nonlinear dynamical systems where modelling approaches involve the use of physics-based and data-driven components. In such cases, the data-driven components, where analytical descriptions of the physical processes are not readily available, are often prone to overfitting, meaning that the empirical aspects of these models will often involve the calibration of an unnecessarily large number of parameters. While an overparameterized model may fit the observed data well, such models may be inadequate for making predictions in regimes that are different from those wherein the data were recorded. In view of this, it is desirable to not only calibrate the model parameters, but also identify the optimal compromise between data fit and model complexity. In this article, we exhibit the optimal model discovery for an aeroelastic system wherein the structural dynamics are well-known and described by a differential equation model, coupled with a semi-empirical aerodynamic model for laminar separation flutter, resulting in low-amplitude limit cycle oscillations (LCO). To illustrate the performance of the algorithm, in this article, we use synthetic data and demonstrate the ability of the algorithm to correctly rediscover the optimal model and model parameters, given a known data-generating model. The synthetic data are generated from a forward simulation of a known differential equation model with parameters selected so as to mimic the dynamics observed in wind-tunnel experiments. Subsequently, we demonstrate the performance of the algorithm for model selection using noisy LCO data from wind tunnel experiments. As there is no ground truth available for the experimental data case, we provide a comparison between NSBL and Bayesian model selection to validate the results, and demonstrate the use of NSBL as an efficient alternative to traditional methods.

97 MATHEMATICS AND COMPUTING↗

KETCHUP: Parameterizing of large-scale kinetic models using multiple datasets with different reference states

Large-scale kinetic models provide the computational means to dynamically link metabolic reaction fluxes to metabolite concentrations and enzyme levels while also conforming to substrate level regulation. However, the development of broadly applicable frameworks for efficiently and robustly parameterizing models remains a challenge. Challenges arise due to both the heterogeneity, paucity, and difficulty in obtaining flux and/or concentration data but also due to the computational difficulties of the underlying parameter identification problem. Both the computational demands for parameterization, degeneracy of obtained parameter solutions and interpretability of results has so far limited widespread adoption of large-scale kinetic models despite their potential. Herein, we introduce the Kinetic Estimation Tool Capturing Heterogeneous Datasets Using Pyomo (KETCHUP), a flexible parameter estimation tool that leverages a primal-dual interior-point algorithm to solve a nonlinear programming (NLP) problem that identifies a set of parameters capable of recapitulating the (non)steady-state fluxes and concentrations in wild-type and perturbed metabolic networks. KETCHUP is benchmarked against previously parameterized large-scale kinetic models demonstrating an at least an order of magnitude faster convergence than the tool K-FIT while at the same time attaining better data fits. Finally, this versatile toolbox accepts different kinetic descriptions, metabolic fluxes, enzyme levels and metabolite concentrations, under either steady-state or instationary conditions to enable robust kinetic model construction and parameterization. KETCHUP supports the SBML format and can be accessed at https://github.com/maranasgroup/KETCHUP.

59 BASIC BIOLOGICAL SCIENCES↗

Digital adaptive model following control

Development of an implementable digital adaptive control system requires a control law that can be efficiently adjusted during system operation and an identification algorithm that is capable of supplying parameter estimates at an accuracy and rate specified by the controller characteristics. To this effect a control law has been derived based upon the minimization of a weighted combination of the instantaneous squared error between the states of a linear plant and model at the next stage and the present control energy. The result is a control signal that is a linear combination of plant states, model states, and any model inputs. Explicit formula are available for computing the pertinent gains. To illustrate the utility of such a control law, its application to typical linearized lateral aircraft dynamics is currently being considered.

Alag, G.↗

Numerical simulations of liquid jetting with solid inclusions

The dynamics of finite-sized particles in fluids, and their influence on the overall flow, are of great interest across several industrial, environmental, and medical fields. In the context of inkjet printing, the presence of solid inclusions can be either intentional, as in additive manufacturing, or unintentional, as in standard printing processes. These inclusions can strongly impact the jetting process, causing effects such as jet asymmetry, bubble entrapment, and the formation of satellite droplets. Understanding and controlling particle behavior is therefore essential, particularly to predict how and when particles are ejected over multiple jetting cycles. It is therefore critical to develop reliable models that allow for a deeper understanding of the complex interplay between particle and fluid during the whole printing process. To address this, we present a tailored implementation of the Color-Gradient multicomponent Lattice Boltzmann Method for fully resolved three-dimensional (3D) simulations of multicycle liquid jetting with particles. Our method supports realistic parameter settings aligned with industrial inkjet systems, and we provide both qualitative and quantitative validation against experimental data. Additionally, we introduce a simplified model based on the Stokes drag law, in which solid particles are represented as point particles and do not influence the fluid flow. Despite this limitation, the model offers a computationally efficient means to explore the vast parameter space typically encountered in industrial applications, allowing, e.g., identifying critical ejection regions and estimating the number of cycles required for particle release. These qualitative insights are valuable for guiding and complement fully two-way coupled simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

First evaluation of the main parameters in the dynamics of the Small Expendable Deployer System (SEDS) for a tethered satellite

The dynamics of the motion of the Small Expendable Deployer System (SEDS) is studied by using a simplified model in which no external forces (except the gravity gradient field) are applied on the tethered body and the tether is assumed massless. The dynamics of SEDS operation is modeled as a sequence of two phases: the deployment phase and the swing phase. For the first one the velocity dependent forces are found to force the tether forward from the local vertical. When the deployment ends, Coriolis effects vanish and the swing phase begins, which is characterized by a wide free libration. The time duration as well as velocity, acceleration and tension of the tethered body are estimated for both deployment and swing phases.

Deluca, Luigi↗

Exploring an ‘ideal hill': how lithology and transport mechanisms affect the possibility of a steady state during weathering and erosion

We introduce a model of chemical reaction within hills to explore how evolving porosity (and by inference, permeability) affects flow pathways and weathering. The model consists of hydrologic and reactive-transport equations that describe alteration of ferrous minerals and feldspar. These reactions were chosen because previous work emphasized that oxygen- and acid-driven weathering affects porosity differently in felsic and mafic rocks. A parameter controlling the order of the fronts is presented. In the absence of erosion, the two reaction fronts move at different velocities and the relative depths depend on geochemical conditions and starting composition. In turn, the fronts and associated changes in porosity drastically affect both the vertical and lateral velocities of water flow. For these instances, estimates of weathering advance rates based on simple models that posit unidirectional constant-velocity advection do not apply. In the model hills, weathering advance rates diminish with time as the Darcy velocities decrease with depth. The system can thus attain a dynamical steady state at any erosion rate where the regolith thickness is constant in time and velocities of both fronts become equal to one another and to the erosion rate. The slower the advection velocities in a system, the faster it attains a steady state. For example, a massive rock with relatively fast-dissolving minerals such as diabase -- where solute transport across the reaction front mainly occurs by diffusion -- can reach a steady state more quickly than granitoid rocks in which advection contributes to solute transport. The attainment of a steady state is controlled by coupling between weathering and hydrologic processes that force water to flow horizontally above reaction fronts where permeability changes rapidly with depth and acts as a partial barrier to fluid flow.

54 ENVIRONMENTAL SCIENCES↗

Thermodynamics of Restricted Boltzmann Machines and Related Learning Dynamics

We investigate the thermodynamic properties of a restricted Boltzmann machine (RBM), a simple energy-based generative model used in the context of unsupervised learning. Assuming the information content of this model to be mainly reflected by the spectral properties of its weight matrix W, we try to make a realistic analysis by averaging over an appropriate statistical ensemble of RBMs. First, a phase diagram is derived. Otherwise similar to that of the Sherrington–Kirkpatrick (SK) model with ferromagnetic couplings, the RBM’s phase diagram presents a ferromagnetic phase which may or may not be of compositional type depending on the kurtosis of the distribution of the components of the singular vectors of W. Subsequently, the learning dynamics of the RBM is studied in the thermodynamic limit. A “typical” learning trajectory is shown to solve an effective dynamical equation, based on the aforementioned ensemble average and explicitly involving order parameters obtained from the thermodynamic analysis. In particular, this let us show how the evolution of the dominant singular values of W, and thus of the unstable modes, is driven by the input data. At the beginning of the training, in which the RBM is found to operate in the linear regime, the unstable modes reflect the dominant covariance modes of the data. In the non-linear regime, instead, the selected modes interact and eventually impose a matching of the order parameters to their empirical counterparts estimated from the data. Finally, we illustrate our considerations by performing experiments on both artificial and real data, showing in particular how the RBM operates in the ferromagnetic compositional phase.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Plant-wide modeling and techno-economic analysis of a direct non-oxidative methane dehydroaromatization process via conventional and microwave-assisted catalysis

Direct non-oxidative methane dehydroaromatization (DHA) process via conventional and microwave (MW)-assisted thermo-catalytic catalysis is studied. Rate models for methane DHA reactions, including the effect of catalyst deactivation, are developed by using the in-house experimental data. Model results for gas concentration profile and catalyst deactivation are in good agreement with the experimental data. This rate model is then used for the development of dynamic multi-scale, multi-physics commercial-scale reactor models. Total number of fixed bed reactors desired for a cyclic steady state process is estimated. Plant-wide models are then developed for conventional and MW-assisted processes for producing products of desired specifications. Techno-economic analysis of the methane DHA process is undertaken. Economics of these methane DHA processes are compared with the typical multi-step natural gas to aromatics production process via methanol synthesis. Sensitivity of internal rate of return (IRR) and net present value (NPV) to various economic and process parameters such as plant scale, desired rate of return, reactor cost, feedstock and utility cost, catalyst variable cost, and MW reactor cost is studied. Here, electric equivalent efficiency of the conventional methane DHA process is found to be 69.2 % and 67.3 % at 750 °C and 800 °C, respectively, while the MW-assisted methane DHA process has the electric equivalent efficiency of 48.9 % at 800 °C. IRRs of the conventional methane DHA process at 750 °C and 800 °C, and MW-assisted process are 15.2 %, 17.5 %, and 18.8 %, respectively for a methane feed flowrate of 19,782 kg/h, while the IRR of the multi-step natural gas to aromatics production process is estimated to be 0 % for the same plant scale. Impact of change in the methane price, electricity price, and catalyst cost is found to be considerable on the process economics, while the cost of the MW reactor is found to have negligible impact.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Towards modeling phage therapy

Patients infected with life-threatening multi-drug resistant (MDR) bacteria have been treated with cocktails of bacteriophages. This is a complicated form of personalized medicine as the phages given to a patient have to be selected beforehand on the basis of their lytic capacity of the infecting bacteria. Because bacteria rapidly become resistant, the evolution of resistance to a diverse cocktail of phages is a complicated dynamical process, during which competing bacterial strains replace one another by accumulating several resistance mechanisms, each of which may involve a fitness cost. As a consequence, it is typically not known why a particular phage therapy succeeded or failed, and how one can optimize the composition of the cocktails to maximize the rate of success. To improve upon this, we extend an existing in vivo -calibrated mouse model into a novel mathematical model for the human situation, and include multiple phages infecting multiple bacterial strains, differing in their resistance to each of the phages. We adjust several parameter estimates of the bacterial model to the human situation, and use the model to describe a successful case of phage therapy involving several cocktails, each containing several phages. In the model, treatment success crucially depended on pretreatment resistance levels, and on the diversity and the timing of the cocktails. Once an appropriate cocktail is found, it is less important to further optimize the infection rates of the phages. Resistant bacterial strains expand rapidly when sensitive strains decline, and the higher the infectivity of the phages, the faster resistant strains expand. Because resistance evolves rapidly, it is best to provide a diverse set of phages right from the start of therapy, i.e., to hit hard and early, and create a high genetic barrier to bacterial resistance.

59 BASIC BIOLOGICAL SCIENCES↗

Quantum-Inspired Bayesian Sampling for Uncertainty Quantification and Machine Learning (Final Technical Report)

With increasing simulation and measurement data, machine learning and artificial intelligence have been widely used in computational decision-making of complex engineering systems. The resulting tools, such as uncertainty quantification solvers, reinforcement learning, and physics-informed machine learning, have achieved great success in critical DOE tasks such as material discovery and design, energy system modeling and control, and numerical weather and climate prediction. A core topic in scientific machine learning and artificial intelligence is Bayesian inference: given an observed data set, people want to estimate the posterior distribution of a (possibly large) number of hidden parameters. Due to the flexibility and weak assumptions, Bayesian sampling has been the mainstream Bayesian inference solvers despite the rapid progress of approximate Bayesian inference. Classical Bayesian sampling methods such as Markov-chain Monte Carlo suffer from a low-acceptance rate due to the random walk nature, therefore state-of-the-art techniques use Hamiltonian Monte Carlo and its variants to efficiently draw posterior samples in a high dimension. The key idea of Hamiltonian Monte Carlo and its variants is to simulate the Hamiltonian dynamics of a classical particle with a fixed mass, and their performance significantly degrades when the posterior distribution is highly spiky or has multiple modes. Leveraging the idea of quantum physics, this project has investigated new theory, algorithms and applications of Bayesian inference (especially Bayesian sampling). The main results include: (1) novel quantum-inspired Bayesian sampling methods that can lead to better accuracy for challenging multi-modal or spiky distributions, (2) more scalable machine learning framework leveraging tensor-compressed Bayesian inference, and (3) Bayesian and sampling approaches for verifying the robustness of continuous and binary neural networks.

97 MATHEMATICS AND COMPUTING↗

Quantifying the role of moss in terrestrial ecosystem carbon dynamics in northern high latitudes

Mosses are ubiquitous in northern terrestrial ecosystems, and play an important role in regional carbon, water and energy cycling. Current global land surface models that do not consider mosses may bias the quantification of regional carbon dynamics. Here we incorporate mosses as a new plant functional type into the process-based Terrestrial Ecosystem Model (TEM 5.0), to develop a new model (TEM_Moss). The new model explicitly quantifies the interactions between vascular plants and mosses and their competition for energy, water, and nutrients. Compared to the estimates using TEM 5.0, the new model estimates that the regional terrestrial soils currently store 132.7 Pg more C and will store 157.5 and 179.1 Pg more C under the RCP8.5 and RCP2.6 scenarios, respectively, by the end of the 21st century. Ensemble regional simulations forced with different parameters for the 21st century with TEM_Moss predict that the region will accumulate 161.1±142.1 Pg C under the RCP2.6 scenario and 186.7±166.1 Pg C under the RCP8.5 scenario over the century. Our study highlights the necessity of coupling moss into Earth system models to adequately quantify terrestrial carbon–climate feedbacks in the Arctic.

54 ENVIRONMENTAL SCIENCES↗