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At least 919 records · Page 51

Jet Noise Physics and Modeling Using First-principles Simulations

An extensive analysis of our jet DNS database has provided for the first time the complex correlations that are the core of many statistical jet noise models, including MGBK. We have also for the first time explicitly computed the noise from different components of a commonly used noise source as proposed in many modeling approaches. Key findings are: (1) While two-point (space and time) velocity statistics are well-fitted by decaying exponentials, even for our low-Reynolds-number jet, spatially integrated fourth-order space/retarded-time correlations, which constitute the noise "source" in MGBK, are instead well-fitted by Gaussians. The width of these Gaussians depends (by a factor of 2) on which components are considered. This is counter to current modeling practice, (2) A standard decomposition of the Lighthill source is shown by direct evaluation to be somewhat artificial since the noise from these nominally separate components is in fact highly correlated. We anticipate that the same will be the case for the Lilley source, and (3) The far-field sound is computed in a way that explicitly includes all quadrupole cancellations, yet evaluating the Lighthill integral for only a small part of the jet yields a far-field noise far louder than that from the whole jet due to missing nonquadrupole cancellations. Details of this study are discussed in a draft of a paper included as appendix A.

Freund, Jonathan B.↗

Comprehensive Kinetics on the C 7 H 7 Potential Energy Surface under Combustion Conditions

The automated kinetics workflow code, KinBot, was used to explore and characterize the regions of the C 7 H 7 potential energy surface that are relevant to combustion environments and especially soot inception. We first explored the lowest-energy region, which includes the benzyl, fulvenallene + H, and cyclopentadienyl + acetylene entry points. We then expanded the model to include two higher-energy entry points, vinylpropargyl + acetylene and vinylacetylene + propargyl. The automated search was able to uncover the pathways from the literature. In addition, three important new routes were discovered: a lower-energy pathway connecting benzyl with vinylcyclopentadienyl, a decomposition mechanism from benzyl that results in side-chain hydrogen atom loss to produce fulvenallene + H, and shorter and lower energy routes to the dimethylene-cyclopentenyl intermediates. We systematically reduced the extended model to a chemically relevant domain composed of 63 wells, 10 bimolecular products, 87 barriers, and 1 barrierless channel and constructed a master equation using the CCSD(T)-F12a/cc-pVTZ//ωB97X-D/6-311++G(d,p) level of theory to provide rate coefficients for chemical modeling. Our calculated rate coefficients show excellent agreement with measured ones. We also simulated concentration profiles and calculated branching fractions from the important entry points to provide an interpretation of this important chemical landscape.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Monolayer Molecular Functionalization Enabled by Acid–Base Interaction for High-Performance Photochemical CO 2 Reduction

We report the development of a hybrid catalyst consisting of carbon nitride (CN x ) and cobalt phthalocyanine tetracarboxylic acid (CoPc-COOH), which converts CO 2 to CO with high reaction rate (1067 μmol/g·h) and high selectivity (over 98%), under simulated solar irradiation. The carboxylic acid substituents on the phthalocyanine ligands play a critical role as they bind to the amine groups of CN x to enable nearly ideal monolayer coverage of the molecular co-catalyst on the semiconductor surface and promote catalytic activity from the molecular complex. Specifically, the CN x /CoPc-COOH hybrid material achieves a reaction rate 16 times higher than a CN x material containing unsubstituted CoPc molecules. We further show that activation and deactivation of the CN x /CoPc-COOH composite, which are associated with the reduction and decomposition of CoPc-COOH, respectively, both proceed at a nearly constant rate regardless of the CO 2 reduction reaction rate. Here, the decoupling of charge carrier injection and CO 2 reduction catalysis has important mechanistic implications for future performance optimization and materials design of photocatalysts for CO 2 reduction.

14 SOLAR ENERGY↗

Predicting Flow in Fracture Networks With Quantum Algorithms

Uncertainty quantification plays a crucial role in the modeling of subsurface flow. For instance, uncertainties in the properties of geologic fracture networks significantly impact flow, requiring numerous simulations to accurately estimate quantities of interest. However, each simulation is computationally expensive because it requires solving a large linear system to capture features that involve both small and large fractures. An example is in percolation, where the interaction of many small fractures (which cumulatively can have a large surface area) with the rock matrix must be modeled precisely. Quantum computing is an emerging tool with the potential to address this issue. Quantum algorithms offer a significant speedup in solving linear systems, achieving efficiencies that are challenging to match with classical approaches. These classical approaches include direct solvers, such as LU decomposition, and iterative methods, notably preconditioned conjugate gradient, commonly used in subsurface modeling to solve large sparse systems. However, applying quantum algorithms to geologic fracture flow requires careful attention to algorithmic and problem-specific constraints to fully realize this quantum advantage. In this work we describe a quantum algorithm for generalized Monte Carlo applications with a quadratic speedup over the classical approaches which can be combined with the quantum speedup, currently under investigation, for solving quantum linear systems for subsurface flow. We show that for quantum algorithms the computational cost of estimating a quantity of interest for a statistical ensemble of networks is roughly the same as that of a single realization, essentially implying that one can get uncertainty quantification for free.

58 GEOSCIENCES↗

Box codes of lengths 48 and 72

A self-dual code length 48, dimension 24, with Hamming distance essentially equal to 12 is constructed here. There are only six code words of weight eight. All the other code words have weights that are multiples of four and have a minimum weight equal to 12. This code may be encoded systematically and arises from a strict binary representation of the (8,4;5) Reed-Solomon (RS) code over GF (64). The code may be considered as six interrelated (8,7;2) codes. The Mattson-Solomon representation of the cyclic decomposition of these codes and their parity sums are used to detect an odd number of errors in any of the six codes. These may then be used in a correction algorithm for hard or soft decision decoding. A (72,36;15) box code was constructed from a (63,35;8) cyclic code. The theoretical justification is presented herein. A second (72,36;15) code is constructed from an inner (63,27;16) Bose Chaudhuri Hocquenghem (BCH) code and expanded to length 72 using box code algorithms for extension. This code was simulated and verified to have a minimum distance of 15 with even weight words congruent to zero modulo four. The decoding for hard and soft decision is still more complex than the first code constructed above. Finally, an (8,4;5) RS code over GF (512) in the binary representation of the (72,36;15) box code gives rise to a (72,36;16*) code with nine words of weight eight, and all the rest have weights greater than or equal to 16.

Solomon, G.↗

Real-number codes for fault-tolerant matrix operations on processor arrays

A generalization of existing real number codes is proposed. It is proven that linearity is a necessary and sufficient condition for codes used for fault-tolerant matrix operations such as matrix addition, multiplication, transposition, and LU decomposition. It is also proven that for every linear code defined over a finite field, there exists a corresponding linear real-number code with similar error detecting capabilities. Encoding schemes are given for some of the example codes which fall under the general set of real-number codes. With the help of experiments, a rule is derived for the selection of a particular code for a given application. The performance overhead of fault tolerance schemes using the generalized encoding schemes is shown to be very low, and this is substantiated through simulation experiments.

Nair, V. S. S.↗

Assessment of a One-Dimensional Finite Element Charring Ablation Material Response Model for Phenolic-Impregnated Carbon Ablator

In this study, mathematical formulations to model charring ablation problems were numerically implemented using finite element analysis (FEA) with ABAQUS, which account for the material decomposition and progressive surface removal in the heat conduction and the surface energy balance equations. FEA was performed for a one-dimensional model to predict the temperature and ablation histories of a phenolic-impregnated carbon ablator sample (i.e., a common heat shield material for hypersonic vehicles and spacecraft) subjected to oxy-acetylene torch flame (i.e., 0.8 SLPM acetylene gas to 2.7 SLPM oxygen gas). The recovery enthalpy and convective heat transfer coefficient for the ablation model were calculated based on gas compositions and two assumed surface conditions (i.e., equilibrium and frozen). Simulations using the calculated recovery enthalpy and convective heat transfer coefficient resulted in a recession rate of 6.38 times (equilibrium) and 14.08 times (frozen) higher than the experimental data, despite fair agreement of the surface temperature. In addition, the effect of the heat transfer coefficient was investigated through a steady-state ablation analysis. The results of the analysis indicate that there is not one single value for the heat transfer coefficient that would allow the prediction to match both measured recession rate and surface temperature. Possible reasons for such an inconsistency are provided and discussed.

Thermal Protection System↗

A Multiphysics Study to Improve Specific Energy of Primary Batteries for Low Temperature Operation for Deep Space Missions

Several lander missions on the outer planets such as Europa, Enceladus, and Titan require electrical power to operate scientific and communication equipment. The traditional power generation methods, such as a photovoltaic array, are not feasible as their efficiency drops significantly at these vast distances. The novel radioisotope power systems are not practical today based on current lander designs and the effectiveness of these systems. To perform in situ science on distant planets, a high specific energy battery (>700 Wh/kg) needs to operate for about 480 hours under cold temperatures (-40C or 0C) [1]. While a primary battery such as Li-CFx can provide high specific energy at room temperature, its specific capacity decreases significantly at low temperatures. One of the causes for this drop is low ion and electrical conductivity, and slower reaction kinetics. Slower transport and facile kinetics lead to an increase in the battery’s resistance and higher voltage drops during the cell operation, thus reducing specific capacity. Both the transport and kinetics show a strong dependence on temperature. Thus, a small temperature rise can lead to an increase in the reaction rate and ion conductivity; since the temperature, cell resistance, and specific capacity are interdependent. A conventional battery model accounts for ohmic, thermodynamic, and, electrochemical, and chemical decomposition heating. The ohmic heating can be controlled by designing a resistive microstructure and varying the ratios of the active materials [2]. The kinetics can be improved by increasing the surface area, reducing the particle size, or adding a catalyst. These parameters are often optimized to achieve high specific energy at room temperatures. A similar optimization study is not available at low temperatures and for a primary (high specific energy) battery. For this presentation, we will explore the effect of geometrical, microstructural, and material properties on optimal specific capacity at low temperatures through multiphysics simulations. The ion transport resistance depends on the porosity and the tortuosity of an electrode and the separator.

M. Mehta↗

Ensemble Kalman filter for data assimilation coupled with low-resolution computations techniques applied in fluid dynamics

This paper presents an innovative Reduced-order model (ROM) for merging experimental and simulation data using data assimilation (DA) to estimate the "True" state of a fluid dynamics system, leading to more accurate predictions. Our methodology introduces a novel approach by implementing the ensemble Kalman filter (EnKF) within a reduced-dimensional framework, grounded in a robust theoretical foundation and applied to fluid dynamics. To address the substantial computational demands of DA, the proposed ROM employs low-resolution (LR) techniques to drastically reduce computational costs. This innovative approach involves downsampling datasets for DA computations, followed by an advanced reconstruction technique based on low-cost singular value decomposition (lcSVD). The lcSVD method, a key innovation in this paper, has never been applied to DA before and offers a highly efficient way to enhance resolution with minimal computational resources. Our results demonstrate significant reductions in both computation time and RAM usage through these LR techniques without compromising the accuracy of the estimations. For instance, in a turbulent test case, for a data compression rate of 15.9, the LR approach can achieve a speed-up of 13.7 and a RAM compression of 90.9% while maintaining a low relative root mean square error (RRMSE) of 2.6%, compared to 0.8% in the high-resolution (HR) reference. Furthermore, we highlight the effectiveness of the EnKF in estimating and predicting the state of fluid flow systems based on limited observations and given low-fidelity numerical data. This paper highlights the potential of the proposed DA method in fluid dynamics applications, particularly for improving computational efficiency in CFD and related fields. Its ability to balance accuracy with low computational and memory costs makes it especially suitable for large-scale and real-time applications, such as environmental monitoring or engineering design. This method will be incorporated into ModelFLOWs-app.

Data Assimilation↗

Investigation of the role of hydrogen molecules in 1D simulation of divertor detachment

The role of neutral and charged hydrogenic molecules in detached regimes of tokamak plasmas is investigated using a simplified 1D numerical model. Using MAST Upgrade like conditions, simulations are implemented to study the rollover of target flux Γ in upstream density scan. It is found that if H 2 and H 2 + are considered in simulations a lower target temperature and a larger upstream density will be required to trigger divertor detachment under the same input power and particle flux, and the critical detachment threshold (the critical ratio of upstream static pressure to the power entering the recycling region) is found to be $^{ρ_{up}}_{ρ_{recl}}$ ~ 8.1 NMW -1 at rollover. Molecule–plasma interactions are found to be as crucial as atom–plasma interactions during divertor detachment, both of which account for the majority of plasma momentum loss in the cases studied here. Further analysis of the momentum loss decomposition shows molecule-plasma elastic collisions dominate molecule-plasma interactions, while molecular charge exchange cannot effectively reduce plasma momentum. In terms of H alpha emission, a strong rise of H alpha signal is found to be due to molecular excitation channels when the upstream density further increases after rollover.

SD1D↗

On closures for reduced order models - A spectrum of first-principle to machine-learned avenues

For over a century, reduced order models (ROMs) have been a fundamental discipline of theoretical fluid mechanics. Early examples include Galerkin models inspired by the Orr–Sommerfeld stability equation and numerous vortex models, of which the von Karman vortex street is one of the most prominent. Subsequent ROMs typically relied on first principles, like mathematical Galerkin models, weakly nonlinear stability theory, and two- and three-dimensional vortex models pioneered the data-driven proper orthogonal decomposition (POD) modeling. In early POD modeling, available data were used to build an optimal basis, which was then utilized in a classical Galerkin procedure to construct the ROM, but data have made a profound impact on ROMs beyond the Galerkin expansion. In this paper, we take a modest step and illustrate the impact of data-driven modeling on one significant ROM area. Specifically, we focus on ROM closures, which are correction terms that are added to the classical ROMs in order to model the effect of the discarded ROM modes in under-resolved simulations. Through simple examples, we illustrate the main modeling principles used to construct the classical ROMs, motivate and introduce modern ROM closures, and show how data-driven modeling, artificial intelligence, and machine learning have changed the standard ROM methodology over the last two decades. Finally, we outline our vision on how the state-of-the-art data-driven modeling can continue to reshape the field of reduced order modeling.

42 ENGINEERING↗

Direct Comparison of the Activity and Selectivity of Rh 1 Cu and Ni 1 Cu Single-Atom Alloy Sites for Ethanol Decomposition

Ethanol is an important source of clean hydrogen, acetaldehyde, acetic acid, acetate esters, and light hydrocarbons. Controlling the divergent reaction pathways to these products requires understanding how different active sites influence the elementary steps involved. Herein, we present a combined surface science, theory, and nanoparticle catalysis study demonstrating how two single-atom dopants (Rh and Ni) in a Cu host can distinctively alter the selectivity of alcohol conversion. Specifically, our model studies reveal that ethanol reacts on Ni 1 Cu single-atom alloys to selectively produce acetaldehyde, whereas methane and CO are also formed on Rh 1 Cu single-atom alloys. Interestingly, these different reactivities are in contrast to the behavior of the pure metals as Ni(111) and Rh(111) surfaces favor methane/CO and surface carbon/CO, respectively. DFT calculations of reaction pathways and simulated product desorption based on microkinetic analyses explain these reactivity differences, demonstrating that C–C cleavage leading to methane formation has a lower barrier on Rh single-atom sites. To test the catalytic relevance of these fundamental results we synthesized and characterized supported Ni 1 Cu and Rh 1 Cu single-atom alloy nanoparticles with dopant:Cu ratios of 1:200. Flow reactor results revealed that both Ni and Rh increased ethanol conversion over Cu and that Ni 1 Cu catalysts were >99.9% selective to acetaldehyde, while Rh 1 Cu also produced 0.6%–2.6% of equimolar methane and CO between 433 and 493 K, demonstrating that C–C bond cleavage is enabled by isolated Rh sites. Furthermore, these catalytic results bridge the pressure and materials gaps, and together, this study provides insights into how different isolated dopant sites promote different catalytic pathways.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Microbial seasonality promotes soil respiratory carbon emission in natural ecosystems: A modeling study

Seasonality is a key feature of the biosphere and the seasonal dynamics of soil carbon (C) emissions represent a fundamental mechanism regulating the terrestrial–climate interaction. We applied a microbial explicit model—CLM-Microbe—to evaluate the impacts of microbial seasonality on soil C cycling in terrestrial ecosystems. Additionally, the CLM-Microbe model was validated in simulating belowground respiratory fluxes, that is, microbial respiration, root respiration, and soil respiration at the site level. On average, the CLM-Microbe model explained 72% (n = 19, p < 0.0001), 65% (n = 19, p < 0.0001), and 71% (n = 18, p < 0.0001) of the variation in microbial respiration, root respiration, and soil respiration, respectively. We then compared the model simulations of soil respiratory fluxes and soil organic C content in top 1 m between the CLM-Microbe model with (CLM-Microbe) and without (CLM-Microbe_wos) seasonal dynamics of soil microbial biomass in natural biomes. Removing soil microbial seasonality reduced model performance in simulating microbial respiration and soil respiration, but led to slight differences in simulating root respiration. Compared with the CLM-Microbe, the CLM-Microbe_wos underestimated the annual flux of microbial respiration by 0.6%–32% and annual flux of soil respiration by 0.4%–29% in natural biomes. Correspondingly, the CLM-Microbe_wos estimated higher soil organic C content in top 1 m (0.2%–7%) except for the sites in Arctic and boreal regions. Our findings suggest that soil microbial seasonality enhances soil respiratory C emissions, leading to a decline in SOC storage. An explicit representation of soil microbial seasonality represents a critical improvement for projecting soil C decomposition and reducing the uncertainties in global C cycle projection under the changing climate.

59 BASIC BIOLOGICAL SCIENCES↗

The Delta(dot) B = O Constraint vs. Minimization of Numerical Errors in MHD Simulations

The MHD equations are a system of non-strictly hyperbolic conservation laws. The non-convexity of the inviscid flux vector resulted in corresponding Jacobian matrices with undesirable properties. On the other hand, the MHD equations can be derived from basic principles in either conservative or non-conservative form. The non-conservative system has a better conditioned eigensystem. The Delta(dot)B = 0 constraint of the A4HD equations is only an initial condition constraint. One does not need the Delta(dot)B condition to close the MHD system. We formulate our new low dissipative high order scheme together with the Cargo & Gallice (1997) form of the MHD approximate Riemann solver in curvilinear grids for both versions of the MHD equations. A novel feature of our new method is that the well-conditioned eigen-decomposition of the non-conservative MHD equations is used to solve the conservative equations. This new feature of the method provides well-conditioned eigenvectors for the conservative formulation, so that correct wave speeds for discontinuities are assured. The justification for using the non-conservative eigen-decomposition to solve the conservative equations is that our scheme has a better control of the numerical error associated with the Delta(dot)B condition. Consequently, computing both forms of the equations with the same eigen-decomposition is almost equivalent. It will be shown that this approach, using the non-conservative eigensystem when solving the conservative equations, also works well in the context of standard shock-capturing schemes.

Yee, H. C.↗

WellPINN: Accurate Well Representation for Transient Fluid Pressure Diffusion in Subsurface Reservoirs With Physics‐Informed Neural Networks

Accurate representation of pumping wells is essential for reliable reservoir characterization and simulation of operational scenarios in subsurface flow models. Physics-informed neural networks (PINNs) are emerging as a promising alternative to numerical models for reservoir modeling, offering seamless integration of monitoring data and governing physical equations. However, existing PINN-based studies face major challenges in capturing fluid pressure near wells when using a source/sink term, particularly during the early stages after pumping begins. We address this problem by introducing WellPINN, a workflow in which an initially trained PINN infers fluid pressure across the entire reservoir domain using a large equivalent well radius. This initial PINN solution is then locally refined around the well by a set of subdomain PINNs that are trained for smaller equivalent well radii. Continuity across these subdomain interfaces as well as at the initial condition is ensured by hard-constraining each PINN on its subdomain boundary. Our results demonstrate WellPINN as the first workflow of its kind to focus on accurate inference of fluid pressure from pumping rates throughout the entire injection period, significantly advancing the potential of PINNs for inverse modeling and operational scenario simulations. All data and code for this paper are openly available at https://doi.org/10.20350/DIGITALCSIC/17260.

58 GEOSCIENCES↗

Small-Signal Angle Stability-Oriented False Data Injection Cyber-Attacks on Power Systems

The small-signal angle stability (SSAS) of a power system is determined by the property of operation points. The widely applied false data injection (FDI) cyber-attack, however, is able to stealthily mislead the optimal power flow (OPF) and thus compromise operation points, leading to damages to the SSAS margin. Here, to provide insights for cyber defenders, this paper proposes and investigates a stealthy SSAS-oriented FDI cyber-attack focusing on two attacking purposes, i.e., the SSAS margin and operation cost, with higher priority on the former one. First, this paper establishes a novel bi-level model with an implicit SSAS constraint based on a structure preserving model to compromise operation points. Then, for the SSAS interarea mode in a typical two-area system, this paper formulates closed-form expressions of how the SSAS margin and operation cost behave with respect to stealthy injections. By comparison, for the SSAS local mode in general power systems, this paper proposes a moving target cyber-attack-based hierarchical solution algorithm. Simulation results on a two-area system, a Kundur 11 bus system, and a modified IEEE 14 bus system demonstrate the significant damaging effects of the proposed SSAS-oriented FDI cyber-attack and the conflict between the two attacking purposes.

Benders decomposition↗

Nutrient Dynamics in a Coupled Terrestrial Biosphere and Land Model (ELM-FATES-CNP)

We present a representation of nitrogen and phosphorus cycling in the Functionally Assembled Terrestrial Ecosystem Simulator, a demographic vegetation model within the Energy Exascale Earth System land model. This representation is modular, and designed to allow testing of multiple hypothetical approaches for carbon-nutrient coupling in plants. Novel model hypotheses introduced in this work include, (a) the controls on plant acquisition of aqueous mineralized nutrients in the soil and (b) fairly straight forward methods of allocating nutrients to specific plant organs and their losses through live plant turnover as well as litter fluxes generated through plant mortality. This combines the new with pre-existing hypotheses (such as nitrogen fixation and soil decomposition) into a system that can accommodate plant-soil dynamics for a large number of size- and functional-type-resolved plant cohorts within a time-since-disturbance-resolved ecosystem. Root uptake of nutrients is governed by fine root biomass, and plants vary in their fine root biomass allocation in order to balance carbon and nutrient limitations to growth. We test the sensitivity of the model to a wide range of parameter variations and structural representations, and in the context of observations at Barro Colorado Island, Panama. A key model prediction is that plants in the high-light-availability canopy positions allocate more carbon to fine roots than plants in low-light understory environments, given the widely different carbon versus nutrient constraints of these two niches within a given ecosystem. This model provides a basis for exploring carbon-nutrient coupling with vegetation demography within Earth system models.

54 ENVIRONMENTAL SCIENCES↗

Extracting Independent Local Oscillatory Geophysical Signals by Geodetic Tropospheric Delay

Zenith Tropospheric Delay (ZTD) due to water vapor derived from space geodetic techniques and numerical weather prediction simulated-reanalysis data exhibits non-linear and non-stationary properties akin to those in the crucial geophysical signals of interest to the research community. These time series, once decomposed into additive (and stochastic) components, have information about the long term global change (the trend) and other interpretable (quasi-) periodic components such as seasonal cycles and noise. Such stochastic component(s) could be a function that exhibits at most one extremum within a data span or a monotonic function within a certain temporal span. In this contribution, we examine the use of the combined Ensemble Empirical Mode Decomposition (EEMD) and Independent Component Analysis (ICA): the EEMD-ICA algorithm to extract the independent local oscillatory stochastic components in the tropospheric delay derived from the European Centre for Medium-Range Weather Forecasts (ECMWF) over six geodetic sites (HartRAO, Hobart26, Wettzell, Gilcreek, Westford, and Tsukub32). The proposed methodology allows independent geophysical processes to be extracted and assessed. Analysis of the quality index of the Independent Components (ICs) derived for each cluster of local oscillatory components (also called the Intrinsic Mode Functions (IMFs)) for all the geodetic stations considered in the study demonstrate that they are strongly site dependent. Such strong dependency seems to suggest that the localized geophysical signals embedded in the ZTD over the geodetic sites are not correlated. Further, from the viewpoint of non-linear dynamical systems, four geophysical signals the Quasi-Biennial Oscillation (QBO) index derived from the NCEP/NCAR reanalysis, the Southern Oscillation Index (SOI) anomaly from NCEP, the SIDC monthly Sun Spot Number (SSN), and the Length of Day (LoD) are linked to the extracted signal components from ZTD. Results from the synchronization analysis show that ZTD and the geophysical signals exhibit (albeit subtle) site dependent phase synchronization index.

Botai, O. J.↗