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At least 253 records · Page 14

Shifting agricultural practices to produce sustainable, low carbon intensity feedstocks for biofuel production

The carbon intensity (CI) of biofuel's well-to-pump life cycle is calculated by life cycle analysis (LCA) to account for the energy/material inputs of the feedstock production and fuel conversion stages and the associated greenhouse gas (GHG) emissions during these stages. The LCA is used by the California Air Resources Board's Low Carbon Fuel Standard (LCFS) program to calculate CI and monetary credits are issued based on the difference between a given fuel's CI and a reference fuel's CI. Through the Tier 2 certification program under which individual fuel production facilities can submit their own CIs with their facility input data, the LCFS has driven innovative technologies to biofuel conversion facilities, resulting in substantial reductions in GHG emissions as compared to the baseline gasoline or diesel. A similar approach can be taken to allow feedstock petition in the LCFS so that lower-CI feedstock can be rewarded. Here we examined the potential for various agronomic practices to improve the GHG profiles of corn ethanol by performing feedstock-level CI analysis for the Midwestern United States. Our system boundary covers GHG emissions from the cradle-to-farm-gate activities (i.e. farm input manufacturing and feedstock production), along with the potential impacts of soil organic carbon change during feedstock production. We conducted scenario-based CI analysis of ethanol, coupled with regionalized inventory data, for various farming practices to manage corn fields, and identified key parameters affecting cradle-to-farm-gate GHG emissions. The results demonstrate large spatial variations in CI of ethanol due to farm input use and land management practices. In particular, adopting conservation tillage, reducing nitrogen fertilizer use, and implementing cover crops has the potential to reduce GHG emissions per unit corn produced when compared to a baseline scenario of corn–soybean rotation. This work shows a large potential emission offset opportunity by allowing feedstock producers a path to Tier 2 petitions that reward low-CI feedstocks and further reduce biofuels' CI. The prevalence of significant acreage that has not been optimized for CI suggests that policy changes that incentivize optimization of this parameter could provide significant additionality over current trends in farm efficiency and adoption of conservation practice.

09 BIOMASS FUELS↗

AFUE Analysis Software Tool

The Annual Fuel Utilization Efficiency (AFUE) analysis of residential and light commercial furnaces follows ANSI/ASHRAE Standard 103-2017 (i.e., Method of Testing for Annual Fuel Utilization Efficiency of Residential Central Furnaces and Boilers) . The analysis is a complex, comprehensive method based on furnace configuration and specific components equipped, requiring detailed furnace testing and measurement data. For this reason, an AFUE Analysis Tool using Microsoft Excel enabled with Visual Basic for Applications (VBA) was developed with a user-friendly interface and comprehensive coverage. The tool consists of three worksheets: unit and configuration selection, geometry and measurement data input, and AFUE plus key results. This tool can be used to estimate the AFUE of both condensing and noncondensing furnaces with single-stage, two-stage, and step-modulating functions. The tool was validated with experimental data from Oak Ridge National Laboratory’s natural gas furnace projects that are commercially available. The results indicate the tool is reasonably accurate in the evaluation of a new R&D modified furnace unit.

Gao, Zhiming [Oak Ridge National Laboratory (ORNL)↗

Updating Nuclear Energy Cost Estimates for Net Zero World Initiative

Energy modeling of decarbonized scenarios in integrated energy systems requires nuclear energy parameters that are critical for forecasting, modeling and cost structure analysis. Using updated real-world data has always been a challenge to estimate current nuclear reactors costs and deployment scenarios. Given this, an updated set of parameters for overnight capital costs and operation and maintenance costs are estimated for the Net Zero World initiative using recent reports that provided a vast set of open sources data inputs. This paper follows the methodology developed in the Net Zero World report and applies the new ranges estimated in the Gateway for Accelerated Innovation in Nuclear report that address many of the current challenges in obtaining accurate cost data for advanced nuclear concepts. The final goal is to provide new estimates of the overnight capital costs and operational costs for different countries. The present paper improves the earlier capital cost estimations, building on recent literature that aims to obtain accurate data for modeling and simulation to enhance energy system evaluations and support decision-making in areas like de-carbonization and capacity expansion. Finally, the paper compares the new cost estimates with the old cost results.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Deep convolutional neural networks for multi-scale time-series classification and application to tokamak disruption prediction using raw, high temporal resolution diagnostic data

In this paper we discuss recent advances in deep convolutional neural networks (CNN) for sequence learning, which allow identifying long-range, multi-scale phenomena in long sequences, such as those found in fusion plasmas. We point out several benefits of these deep CNN architectures, such as not requiring experts such as physicists to hand-craft input data features, the ability to capture longer range dependencies compared to the more common sequence neural networks (recurrent neural networks like long short-term memory (LSTM) networks), and the comparative computational efficiency. We apply this neural network architecture to the popular problem of disruption prediction in fusion energy tokamaks, utilizing raw data from a single diagnostic, the Electron Cyclotron Emission imaging (ECEi) diagnostic from the DIII-D tokamak. Initial results trained on a large ECEi dataset show promise, achieving an F 1 -score of ~91% on individual time-slices using only the ECEi data. This indicates the ECEi diagnostic by itself can be sensitive to a number of pre-disruption markers useful for predicting disruptions on timescales not only for mitigation but also avoidance. Future opportunities for utilizing these deep CNN architectures with fusion data are outlined, including impact of recent upgrades to the ECEi diagnostic.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Experimental Observations of the Topology of Convolutional Neural Network Activations

Topological data analysis (TDA) is a branch of computational mathematics, bridging algebraic topology and data science, that provides compact, noise-robust representations of complex structures. Deep neural networks (DNNs) learn millions of parameters associated with a series of transformations defined by the model architecture resulting in high-dimensional, difficult to interpret internal representations of input data. As DNNs become more ubiquitous across multiple sectors of our society, there is increasing recognition that mathematical methods are needed to aid analysts, researchers, and practitioners in understanding and interpreting how these models' internal representations relate to the final classification. In this paper we apply cutting edge techniques from TDA with the goal of gaining insight towards interpretability of convolutional neural networks used for image classification. We use two common TDA approaches to explore several methods for modeling hidden layer activations as high-dimensional point clouds, and provide experimental evidence that these point clouds capture valuable structural information about the model's process. First, we demonstrate that a distance metric based on persistent homology can be used to quantify meaningful differences between layers and discuss these distances in the broader context of existing representational similarity metrics for neural network interpretability. Second, we show that a mapper graph can provide semantic insight as to how these models organize hierarchical class knowledge at each layer. These observations demonstrate that TDA is a useful tool to help deep learning practitioners unlock the hidden structures of their models.

topological data analysis, deep learning↗

Modeled Surface-Atmosphere Fluxes From Paired Sites in the Upper Great Lakes Region Using Neural Networks

The eddy covariance (EC) method is one of the most widely used approaches to quantify surface-atmosphere fluxes. However, scaling up from a single EC tower to the landscape remains an open challenge. To address this, we used 63 site years of data to examine simulated annual and growing season sums of carbon fluxes from three paired land-cover type sites of corn, restored-prairie, and switchgrass ecosystems. This was also done across the landscape by modeling fluxes using different land-cover type input data. An artificial neural network (ANN) approach was used to model net ecosystem exchange (NEE), ecosystem respiration (R eco ), and gross primary production (GPP) at one paired site using environmental observations from the second site only. With a mean spatial separation of 11 km between paired sites, we were able to model annual sums of NEE, R eco , and GPP with uncertainties of 20%, 22%, and 8%, respectively, relative to observation sums. When considering the growing season only, model uncertainties were 17%, 22%, and 9%, respectively for the three flux terms. We also show that ANN models can estimate sums of R eco and GPP fluxes without needing the constraint of similar land-cover-type, with annual uncertainties of 12% and 10%. These results provide new insights to scaling up observations from one EC site beyond the footprint of the EC tower to multiple land-cover types across the landscape.

54 ENVIRONMENTAL SCIENCES↗

Comparison of Deterministic and Statistical Models for Water Quality Compliance Forecasting in the San Joaquin River Basin, California

Model selection for water quality forecasting depends on many factors including analyst expertise and cost, stakeholder involvement and expected performance. Water quality forecasting in arid river basins is especially challenging given the importance of protecting beneficial uses in these environments and the livelihood of agricultural communities. In the agriculture-dominated San Joaquin River Basin of California, real-time salinity management (RTSM) is a state-sanctioned program that helps to maximize allowable salt export while protecting existing basin beneficial uses of water supply. The RTSM strategy supplants the federal total maximum daily load (TMDL) approach that could impose fines associated with exceedances of monthly and annual salt load allocations of up to $1 million per year based on average year hydrology and salt load export limits. The essential components of the current program include the establishment of telemetered sensor networks, a web-based information system for sharing data, a basin-scale salt load assimilative capacity forecasting model and institutional entities tasked with performing weekly forecasts of river salt assimilative capacity and scheduling west-side drainage export of salt loads. Web-based information portals have been developed to share model input data and salt assimilative capacity forecasts together with increasing stakeholder awareness and involvement in water quality resource management activities in the river basin. Two modeling approaches have been developed simultaneously. The first relies on a statistical analysis of the relationship between flow and salt concentration at three compliance monitoring sites and the use of these regression relationships for forecasting. The second salt load forecasting approach is a customized application of the Watershed Analysis Risk Management Framework (WARMF), a watershed water quality simulation model that has been configured to estimate daily river salt assimilative capacity and to provide decision support for real-time salinity management at the watershed level. Analysis of the results from both model-based forecasting approaches over a period of five years shows that the regression-based forecasting model, run daily Monday to Friday each week, provided marginally better performance. However, the regression-based forecasting model assumes the same general relationship between flow and salinity which breaks down during extreme weather events such as droughts when water allocation cutbacks among stakeholders are not evenly distributed across the basin. A recent test case shows the utility of both models in dealing with an exceedance event at one compliance monitoring site recently introduced in 2020.

54 ENVIRONMENTAL SCIENCES↗

Feedstock Carbon Intensity Calculator (FD-CIC) Users’ Manual and Technical Documentation

A transparent and easy-to-use tool for feedstock-specific, farm-level CI calculation of feedstocks is helpful. With the ARPA-E support, we have developed a tool–the Feedstock Carbon Intensity Calculator (FD-CIC). The first version of FD-CIC was released with the GREET® model in 2020 (Wang et al., 2020) so that corn feedstock producers could use this publicly available tool (https://greet.es.anl.gov/tool_fd_cic) to quantify corn grain CIs with farm-level input data and management practices. In the 2021 version, we expand the tool’s capabilities by including additional feedstocks such as soybeans, sorghum, and rice. Similar to corn, it calculates the farm-level CI for these feedstocks by allowing user-defined farm-level farming inputs and incorporating the GHG emission intensities of these inputs from GREET (in particular, GREET1, the fuel cycle model of GREET).

09 BIOMASS FUELS↗

PRIMED for the Future: Purposing Raw Intake for Machine Learning-Enabled Detection (Final Report)

The COVID-19 pandemic demonstrated how a novel, elusive, and diffuse biological threat can engender uncertainty and misinformation, and it underscored the need for flexible analytical modalities agnostic to the identity of biological material. Yet even before the pandemic, recognition of the limitations of the current, list-based approach, which focuses on known pathogens and biotoxins, and of the importance of agent-agnostic biodetection was growing within the biosecurity community. In a 2018 report on “Biodefense in the Age of Synthetic Biology,” for example, the National Academy of Sciences stated that “an overreliance on the Select Agent List is a systematic weakness affecting many aspects of the United States’ current biodefense mitigation capability”. More recently, a group of biodefense researchers proposed the identification and adoption of “bioagent-agnostic signatures (BASs)” as a way of detecting and characterizing not only existing agents but also novel ones, an approach they believe will “enable a more flexible and resilient biodefense posture”. Indeed, the future of biodetection requires us to begin developing novel analytics that can identify anomalies and/or characteristics that indicate a potential threat, whether known or unknown, without looking for a specific signature that has been identified previously. To assess potential threats more rapidly, it is critical to develop agnostic artificial intelligence (AI)/machine learning (ML) systems that can be employed for real-time assessment of the nature and source of a perturbation. Such systems should be multi scale and multi-dimensional, integrating sensor data from a range of biological, chemical, and physical application spaces. Emerging deep learning (DL) models demonstrate exceptional promise for identification of discriminatory features within multi-dimensional datasets. DL models have the capacity to recognize and encode highly complex patterns in a wide range of input data modalities, including images, text, and biological/chemical/physical spectra. As such, they can execute a wide range of assessments and determinations that have traditionally required a human operator. The promise of advances in DL is apparent in the realm of human health and medicine. DL models have been validated for evaluating a variety of clinical threats to human health in a range of contexts, including infection and cancer, and they demonstrated improved performance in predicting stroke relative to human neurologists in some categories of data. Continuously evolving advances in AI/ML are expected to support more efficient evaluation of raw sequence, spectroscopy, and spectrometry data. For instance, recent advances and deployment of large language models (LLM) such as Generative Pre training Transformer (GPT) and Bidirectional Encoder Representations from Transformers (BERT) have already motivated application of these models for biological function prediction. As frameworks such as LLMs become larger and more complex in their representations, their capacity to serve as pre-trained models that can be fine-tuned for biological/biodetection purposes will similarly be amplified. While existing and emerging AI/ML have found broad applicability and use cases in the clinical sciences, development for environmental evaluation and biodetection has been limited. Functionalizing such capabilities for this purpose requires an understanding of the existing technical landscape and how the respective tools and algorithms are currently being employed. This landscape awareness then allows an assessment of the current practical capabilities of existing models and the anticipated requirements and development efforts that will be needed to adapt available algorithms for biodetection applications relevant to DHS. Leveraging expertise in biodetection, ML, and operational biodetection, the effort described in this report is comprised of a systematic landscape assessment (Subtask 2.1), comparative evaluation (Subtask 2.2), and formulation of a value proposition (Subtask 2.3) for the prospect of ML-enabled, agnostic biodetection from raw, or minimally-processed, datasets.

59 BASIC BIOLOGICAL SCIENCES↗

PRIMED for the Future: Purposing Raw Intake for Machine Learning-Enabled Detection

The COVID-19 pandemic demonstrated how a novel, elusive, and diffuse biological threat can engender uncertainty and misinformation, and it underscored the need for flexible analytical modalities agnostic to the identity of biological material. Yet even before the pandemic recognition of the limitations of the current, list-based approach, which focuses on known pathogens and biotoxins, and of the importance of agent-agnostic biodetection, was growing within the biosecurity community. In a 2018 report on “Biodefense in the Age of Synthetic Biology,” for example, the National Academy of Sciences stated that “an overreliance on the Select Agent List is a systematic weakness affecting many aspects of the United States’ current biodefense mitigation capability." More recently, a group of biodefense researchers proposed the identification and adoption of “bioagent-agnostic signatures (BASs)” as a way of detecting and characterizing not only existing agents but also novel ones, an approach they believe will “enable a more flexible and resilient biodefense posture." Indeed, the future of biodetection requires us to begin developing novel analytics that can identify anomalies and/or characteristics that indicate a potential threat, whether known or unknown, without looking for a specific signature that has been identified previously. To assess potential threats more rapidly, it is critical to develop agnostic artificial intelligence (AI)/machine learning (ML) systems that can be employed for real-time assessment of the nature and source of a perturbation. Such systems should be multiscale and multi-dimensional, integrating sensor data from a range of biological, chemical, and physical application spaces. Emerging deep learning (DL) models demonstrate exceptional promise for identification of discriminatory features within multi-dimensional datasets. DL models have the capacity to recognize and encode highly complex patterns in a wide range of input data modalities, including images, text, and biological/chemical/physical spectra. As such, they can execute a wide range of assessments and determinations that have traditionally required a human operator.

59 BASIC BIOLOGICAL SCIENCES↗

Application of Machine Learning Algorithms to Identify Problematic Nuclear Data

In this work we aim to show that Machine learning algorithms are promising tools for the identification of nuclear data that contribute to increased errors in transport simulations. We demonstrate this through an application of a machine learning algorithm (Random Forest) to the Whisper/MCNP6 criticality validation library to identify nuclear data that are associated with an increase of the bias (simulated - experimental $k_{eff}$) in the calculations. Specifically, the $k_{eff}$ sensitivity profiles (w.r.t. nuclear data) of 233 U solution benchmarks are used to predict the bias and Shapley Additive Explanations (SHAP) are used to explain how the sensitivities are related to the predicted bias. The SHAP values can be interpreted as sensitivity coefficients of the machine learning model to the $k_{eff}$ sensitivities which are used to make predictions of bias. Using the SHAP values we can identify specific subsets of nuclear data which have the highest probability of influencing bias. We demonstrate the utility of this method by showing how SHAP values were used to identify an inconsistency in the 19 F inelastic scattering nuclear data. The methodology presented here is not limited to transport problems and can be applied to other simulations if there are experimental measurements to compare against, simulations of those experimental measurements, and the ability to calculate sensitivities of the model output with respect to the data inputs.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Detection of Diversion in a Realistic Heat Pipe Microreactor Using Supervised Machine Learning

Microreactors (MRs) pose new challenges for international safeguards. Here, their small size and mass reproducibility make them ideal for deployment in greater numbers and in remote locations, making the job of safeguards inspectors more challenging. Machine learning (ML) is currently being applied to many fields to augment human performance and increase automation; in particular, ML could be used to provide insight for international inspectors to help detect the diversion of nuclear fuel from MR cores. Four ML model types (k-nearest neighbors, decision tree, random forest, and histogram-based gradient boosted ensemble) were trained on integrated flux and critical control drum angle data generated with Serpent 2 for a realistic heat pipe MR design, achieving nearly 100% binary classification accuracy of nominal and diversion core configurations by the end of 1 full power year for three of the four model types. Regression model variants were also trained, using the same input data, for predicting the number of fuel pins diverted. Root-mean-square errors below 5% of the total number of fuel pins were achieved by the 1 full power year mark for all models.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

What drives the variance of galaxy spectra?

We present a study aimed at understanding the physical phenomena underlying the formation and evolution of galaxies following a data-driven analysis of spectroscopic data based on the variance in a carefully selected sample. We apply principal component analysis (PCA) independently to three subsets of continuum-subtracted optical spectra, segregated into their nebular emission activity as quiescent, star-forming, and active galactic nuclei (AGNs). We emphasize that the variance of the input data in this work only relates to the absorption lines in the photospheres of the stellar populations. The sample is taken from the Sloan Digital Sky Survey (SDSS) in the stellar velocity dispersion range 100–150 km s −1 , to minimize the ‘blurring’ effect of the stellar motion. We restrict the analysis to the first three principal components (PCs) and find that PCA segregates the three types with the highest variance mapping SSP-equivalent age, along with an inextricable degeneracy with metallicity, even when all three PCs are included. Spectral fitting shows that stellar age dominates PC1, whereas PC2 and PC3 have a mixed dependence of age and metallicity. The trends support – independently of any model fitting – the hypothesis of an evolutionary sequence from star formation to AGN to quiescence. As a further test of the consistency of the analysis, we apply the same methodology in different spectral windows, finding similar trends, but the variance is maximal in the blue wavelength range, roughly around the 4000 Å break.

79 ASTRONOMY AND ASTROPHYSICS↗

Decreasing wind speed extrapolation error via domain-specific feature extraction and selection

Abstract. Model uncertainty is a significant challenge in the wind energy industry and can lead to mischaracterization of millions of dollars' worth of wind resources. Machine learning methods, notably deep artificial neural networks (ANNs), are capable of modeling turbulent and chaotic systems and offer a promising tool to produce high-accuracy wind speed forecasts and extrapolations. This paper uses data collected by profiling Doppler lidars over three field campaigns to investigate the efficacy of using ANNs for wind speed vertical extrapolation in a variety of terrains, and it quantifies the role of domain knowledge in ANN extrapolation accuracy. A series of 11 meteorological parameters (features) are used as ANN inputs, and the resulting output accuracy is compared with that of both standard log-law and power-law extrapolations. It is found that extracted nondimensional inputs, namely turbulence intensity, current wind speed, and previous wind speed, are the features that most reliably improve the ANN's accuracy, providing up to a 65 % and 52 % increase in extrapolation accuracy over log-law and power-law predictions, respectively. The volume of input data is also deemed important for achieving robust results. One test case is analyzed in depth using dimensional and nondimensional features, showing that the feature nondimensionalization drastically improves network accuracy and robustness for sparsely sampled atmospheric cases.

17 WIND ENERGY↗

Deep nonparametric estimation of intrinsic data structures by chart autoencoders: Generalization error and robustness

Autoencoders have demonstrated remarkable success in learning low-dimensional latent features of high-dimensional data across various applications. Assuming that data are sampled near a low-dimensional manifold, we employ chart autoencoders, which encode data into low-dimensional latent features on a collection of charts, preserving the topology and geometry of the data manifold. Our paper establishes statistical guarantees on the generalization error of chart autoencoders, and we demonstrate their denoising capabilities by considering n noisy training samples, along with their noise-free counterparts, on a d-dimensional manifold. By training autoencoders, we show that chart autoencoders can effectively denoise the input data with normal noise. We prove that, under proper network architectures, chart autoencoders achieve a squared generalization error in the order of n–$\frac{2}{d+2}$log 4 n, which depends on the intrinsic dimension of the manifold and only weakly depends on the ambient dimension and noise level. We further extend our theory on data with noise containing both normal and tangential components, where chart autoencoders still exhibit a denoising effect for the normal component. As a special case, our theory also applies to classical autoencoders, as long as the data manifold has a global parametrization. Furthermore, our results provide a solid theoretical foundation for the effectiveness of autoencoders, which is further validated through several numerical experiments.

97 MATHEMATICS AND COMPUTING↗

Combined Data and Deep Learning Model Uncertainties: An Application to the Measurement of Solid Fuel Regression Rate

In complex physical process characterization, such as the measurement of the regression rate for solid hybrid rocket fuels, where both the observation data and the model used have uncertainties originating from multiple sources, combining these in a systematic way for quantities of interest (QoI) remains a challenge. In this paper, we present a forward propagation uncertainty quantification (UQ) process to produce a probabilistic distribution for the observed regression rate r. We characterized two input data uncertainty sources from the experiment (the distortion from the camera U c and the non-zero-angle fuel placement U Y ), the prediction and model form uncertainty from the deep neural network (U m ), as well as the variability from the manually segmented images used for training it (U s ). Here, we conducted seven case studies on combinations of these uncertainty sources with the model form uncertainty. The main contribution of this paper is the investigation and inclusion of the experimental image data uncertainties involved, and how to include them in a workflow when the QoI is the result of multiple sequential processes.

42 ENGINEERING↗

Deep kernel methods learn better: from cards to process optimization

Abstract The ability of deep learning methods to perform classification and regression tasks relies heavily on their capacity to uncover manifolds in high-dimensional data spaces and project them into low-dimensional representation spaces. In this study, we investigate the structure and character of the manifolds generated by classical variational autoencoder (VAE) approaches and deep kernel learning (DKL). In the former case, the structure of the latent space is determined by the properties of the input data alone, while in the latter, the latent manifold forms as a result of an active learning process that balances the data distribution and target functionalities. We show that DKL with active learning can produce a more compact and smooth latent space which is more conducive to optimization compared to previously reported methods, such as the VAE. We demonstrate this behavior using a simple cards dataset and extend it to the optimization of domain-generated trajectories in physical systems. Our findings suggest that latent manifolds constructed through active learning have a more beneficial structure for optimization problems, especially in feature-rich target-poor scenarios that are common in domain sciences, such as materials synthesis, energy storage, and molecular discovery. The Jupyter Notebooks that encapsulate the complete analysis accompany the article.

97 MATHEMATICS AND COMPUTING↗

Data, figures, animations, and scripts associated with the manuscript "Integrated Effects of Site Hydrology and Vegetation on Exchange Fluxes and Carbon Cycling at the Coastal Terrestrial Aquatic Interface"

This package contains the data, figures, animations, and scripts used in "Integrated Effects of Site Hydrology and Vegetation on Exchange Fluxes and Carbon Cycling at the Coastal Terrestrial Aquatic Interface" (Li et al., 2023). This study examines the interactions between soil, vegetation and hydrologic conditions in coastal areas, with a focus on the Chesapeake Bay region. The researchers used a mechanistic model called ATS-PFLOTRAN to explore how these interactions affect exchange process in different regions and the carbon/nitrogen cycle across the terrestrial-aquatic interface (TAI). Simulation scenarios isolate the effects of control factors and reaction constants derived from laboratory experiments. The results show a carbon cycle "hot zone" in coastal wetlands and in the transition zone between wetlands and uplands. Transpiration enhances fluxes between the surface and subsurface domains and increases dissolved oxygen in TAI. The decomposition of leaf-derived organic carbon provides an additional source of carbon for aerobic respiration and denitrification in the TAI. Microbial activity plays a key role in controlling redox conditions and their variability. This modeling study improves the understanding of complex TAI interactions and facilitates the representation of coastal ecosystems in larger-scale Earth system models.Several files can be found from this data package.1. Readme,md: This file describe the Title, Target Journal, Target submission date, Co-author, Science Questions, Hypotheses, Key words, Key message, Model and Data, Repo Structure. The user can read this file first and then go to details.2. mesh.zip: This file contains the mesh file for simulation cases. 3. Figure.zip: This file contains figures used in the manuscript . 4. animation.zip: This file contains animations used in the manuscript . 5. Data.zip: This file contains all required input data, such as concentration and flow boundaries. Also, it contains the DEM and processes results on area fraction. 6. Simulation_setup_and_results.zip: This file contains setup of cases used in the manuscript . The result files are too large, if you need that data, please contact to the Author. 7. notebooks.zip: This file contains the Jupyter notebooks for performing sensitivity analysis and other pre-process and post-process analyses.

54 ENVIRONMENTAL SCIENCES↗