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At least 829 records · Page 46

Methane Hydrate Formation from Enhanced Organic Carbon Burial During Glacial Lowstands: Examples from the Gulf of Mexico

Methane hydrates in fine-grained marine sediments are often found within veins and fractures occupying discrete depth intervals that are surrounded by hydrate-free sediments. As they are not connected with gas sources beneath the base of the methane hydrate stability zone (MHSZ), these isolated hydrate-bearing intervals have been interpreted as formed by in situ microbial methane. We investigate here the hypothesis that these hydrate deposits form in sediments that were deposited during glacial lowstands and contain higher amounts of labile particulate organic carbon (POC), leading to enhanced microbial methanogenesis. During Pleistocene lowstands, river loads are deposited near the steep top of the continental slope and turbidity currents transport organic-rich, fine-grained sediments to deep waters. Faster sedimentation rates during glacial periods result in better preservation of POC because of decreased exposure times to oxic conditions. The net result is that more labile POC enters the methanogenic zone and more methane is generated in these sediments. To test this hypothesis, we apply an advection-diffusion-reaction model with a time-dependent deposition of labile POC at the seafloor controlled by glacioeustatic sea level variations in the last 250 kyr. The model is run for parameters estimated at three sites drilled by the 2009 Gulf of Mexico Joint Industry Project: Walker Ridge in the Terrebonne Basin (WR313-G and WR313-H) and Green Canyon near the canyon embayment into the Sigsbee Escarpment (GC955-H). In the model, gas hydrate forms in sediments with higher labile POC content deposited during the glacial cycle between 230 and 130 kyr (marine isotope stages 6 and 7). The corresponding depth intervals in the three sites contain hydrates, as shown by high bulk electrical resistivities and resistive subvertical fracture fills. This match supports the hypothesis that enhanced POC burial during glacial lowstands can result in hydrate formation from in situ microbial methanogenesis. Our results have implications for carbon cycling during glacial/interglacial cycles and for hydrate accumulation in the MHSZ. In particular, once hydrate-bearing intervals formed during glacial periods are buried beneath the MHSZ and dissociate, gas bubbles can rise and recycle microbial methane into the MHSZ.

Malinverno, Alberto↗

Smart Methane Emission Detection System Development (Final Report)

Working with the Department of Energy's National Energy Technology Laboratory, Southwest Research Institute® (SwRI®) developed a system to identify methane leaks reliably, accurately, and autonomously at critical midstream sections of the natural gas distribution network in real-time for the purpose of mitigating methane emissions using Optical Gas Imaging (OGI) cameras. SwRI's Smart Leak Detection – Methane (SLED/M) adds a high degree of automation to the process of methane leak detection to minimize sources of human error, minimize response time to a leak event, and maximize midstream visibility. Furthermore, SwRI has been working towards integrating Quantitative OGI (QOGI) capabilities into this existing technology. By leveraging Deep Learning, SwRI now has the capability to estimate fugitive emission leak rates quickly and reliably, which allows operators to detect emissions, quantify leak rate, prioritize repairs, and validate the repairs in a single instrument. The next generation QOGI technology leverages the same cameras used in Leak Detection and Repair (LDAR) programs, with improvements in safety and speed for traditional quantification-based repairs, ultimately leading to less overhead cost for the operators. The goals for this research were to develop two types of models with the following goals: Run in real-time on the edge (≥ 12 Hz), Classification: Achieve less than 5% false positive detection, Classification: Achieve ≥ 95% methane plume detection rate, Regression: achieve ≤ 10 standard cubic feet per hour (scfh) prediction > 70% of the time. In order to achieve these results, multiple infrared (IR) and other sensors were investigated in tandem with the midwave IR (MWIR) OGI to provide additional information to train the underlying models. Information on atmospheric conditions including humidity, temperature, pressure, and solar radiation was provided by a weather station. Several machine learning and deep learning architectures and methods, including looking at quantized classification networks and regressions networks, were explored. As further data was collected, curated, and labeled, it allowed for more refined regressive networks to be adequately trained, leading to better insight into the true flow rates being observed. An important valuable deliverable of this research effort was the development of an advanced network which underwent multiple iterations capable of giving a continuous output. The current network has a predicted mean average percentage error (MAPE) of 12.3% just outside our target goal of 10.00%, but an accuracy of 97.78% at ±50 scfh, well within the overall goal for the Department of Energy (DOE) program. Upon closer inspection, it was observed that more than 10% of datapoints contributing to the MAPE predictions were the result of low flow rate predictions and are beyond the sensitivity of instrument measurement as a result of normal operational variation and noise.

03 NATURAL GAS↗

Smart Methane Emission Detection System Development (Final Report)

Working with the Department of Energy’s National Energy Technology Laboratory, Southwest Research Institute® (SwRI®) developed a system to identify methane leaks reliably, accurately, and autonomously at critical midstream sections of the natural gas distribution network in real- time for the purpose of mitigating methane emissions using Optical Gas Imaging (OGI) cameras. SwRI’s Smart Leak Detection – Methane (SLED/M) adds a high degree of automation to the process of methane leak detection to minimize sources of human error, minimize response time to a leak event, and maximize midstream visibility. Furthermore, SwRI has been working towards integrating Quantitative OGI (QOGI) capabilities into this existing technology. By leveraging Deep Learning, SwRI now has the capability to estimate fugitive emission leak rates quickly and reliably, which allows operators to detect emissions, quantify leak rate, prioritize repairs, and validate the repairs in a single instrument. The next generation QOGI technology leverages the same cameras used in Leak Detection and Repair (LDAR) programs, with improvements in safety and speed for traditional quantification-based repairs, ultimately leading to less overhead cost for the operators. The goals for this research were to develop two types of models with the following goals: 1. Run in real-time on the edge (≥ 12 Hz) 2. Classification: Achieve less than 5% false positive detection 3. Classification: Achieve ≥ 95% methane plume detection rate 4. Regression: achieve ≤ 10 standard cubic feet per hour (scfh) prediction > 70% of the time In order to achieve these results, multiple infrared (IR) and other sensors were investigated in tandem with the midwave IR (MWIR) OGI to provide additional information to train the underlying models. Information on atmospheric conditions including humidity, temperature, pressure, and solar radiation was provided by a weather station. Several machine learning and deep learning architectures and methods, including looking at quantized classification networks and regressions networks, were explored. As further data was collected, curated, and labeled, it allowed for more refined regressive networks to be adequately trained, leading to better insight into the true flow rates being observed. An important valuable deliverable of this research effort was the development of an advanced network which underwent multiple iterations capable of giving a continuous output. The current network has a predicted mean average percentage error (MAPE) of 12.3% just outside our target goal of 10.00%, but an accuracy of 97.78% at ±50 scfh, well within the overall goal for the Department of Energy (DOE) program. Upon closer inspection, it was observed that more than 10% of datapoints contributing to the MAPE predictions were the result of low flow rate predictions and are beyond the sensitivity of instrument measurement as a result of normal operational variation and noise.

03 NATURAL GAS↗

Influence of Superparameterization and a Higher-Order Turbulence Closure on Rainfall Bias Over Amazonia in Community Atmosphere Model Version 5

In this work, we evaluate the Community Atmosphere Model Version 5 (CAM5) with a higher-order turbulence closure scheme, named Cloud Layers Unified By Binomials (CLUBB), and a Multiscale Modeling Framework (MMF) with two different microphysics configurations to investigate their influences on rainfall simulations over Southern Amazonia. The two different microphysics configurations in MMF are the one-moment cloud microphysics without aerosol treatment (SAM1MOM) and two-moment cloud microphysics coupled with aerosol treatment (SAM2MOM). Results show that both MMF-SAM2MOM and CLUBB effectively reduce the low biases of rainfall, mainly during the wet season. The CLUBB reduces low biases of humidity in the lower troposphere with further reduced shallow clouds. The latter enables more surface solar flux, leading to stronger convection and more rainfall. MMF, especially MMF-SAM2MOM, unstablizes the atmosphere with more moisture and higher atmospheric temperatures in the atmospheric boundary layer, allowing the growth of more extreme convection and further generating more deep convection. MMF-SAM2MOM significantly increases rainfall in the afternoon, but it does not reduce the early bias of the diurnal rainfall peak; LUBB, on the other hand, delays the afternoon peak time and produces more precipitation in the early morning, due to more realistic gradual transition between shallow and deep convection. MMF appears to be able to realistically capture the observed increase of relative humidity prior to deep convection, especially with its two-moment configuration. In contrast, in CAM5 and CAM5 with CLUBB, occurrence of deep convection in these models appears to be a result of stronger heating rather than higher relative humidity.

58 GEOSCIENCES↗

Multicomponent Equilibrium Models for Testing Geothermometry Approaches

Geothermometry is an important tool for estimating deep reservoir temperature from the geochemical composition of shallower and cooler waters. The underlying assumption of geothermometry is that the waters collected from shallow wells and seeps maintain a chemical signature that reflects equilibrium in the deeper reservoir. Many of the geothermometers used in practice are based on correlation between water temperatures and composition or using thermodynamic calculations based a subset (typically silica, cations or cation ratios) of the dissolved constituents. An alternative approach is to use complete water compositions and equilibrium geochemical modeling to calculate the degree of disequilibrium (saturation index) for large number of potential reservoir minerals as a function of temperature. We have constructed several “forward” geochemical models using The Geochemist’s Workbench to simulate the change in chemical composition of reservoir fluids as they migrate toward the surface. These models explicitly account for the formation (mass and composition) of a steam phase and equilibrium partitioning of volatile components (e.g., CO2, H2S, and H2) into the steam as a result of pressure decreases associated with upward fluid migration from depth. We use the synthetic data generated from these simulations to determine the advantages and limitations of various geothermometry and optimization approaches for estimating the likely conditions (e.g., temperature, pCO2) to which the water was exposed in the deep subsurface. We demonstrate the magnitude of errors that can result from boiling, loss of volatiles, and analytical error from sampling and instrumental analysis. The estimated reservoir temperatures for these scenarios are also compared to conventional geothermometers. These results can help improve estimation of geothermal resource temperature during exploration and early development.

15 GEOTHERMAL ENERGY↗

L-PBF High-Throughput Data Pipeline Approach for Multi-modal Integration

Abstract Metal-based additive manufacturing requires active monitoring solutions for assessing part quality. Multiple sensors and data streams, however, generate large heterogeneous data sets that are impractical for manual assessment and characterization. In this work, an automated pipeline is developed that enables feature extraction from high-speed camera video and multi-modal data analysis. The framework removes the need for manual assessment through the utilization of deep learning techniques and training models in a weakly supervised paradigm. We demonstrate this pipeline’s capability over 700,000 high-speed camera frames. The pipeline successfully extracts melt pool and spatter geometries and links them to corresponding pyrometry, radiography, and processparameter information. 715 individual prints are examined to reveal melt pool areas that exceeds 0.07 mm 2 and pyrometry signal over a threshold (375 pyrometry units) were more likely to have defects. These automated processes enable massive throughput of characterization techniques.

36 MATERIALS SCIENCE↗

Advancing stream temperature prediction with a generalizable large-sample framework across CONUS river reaches

Accurately predicting stream temperature in ungauged basins remains a critical challenge for water resource management, thermoelectric power plant cooling, and ecosystem conservation. Large-sample machine learning models trained on hundreds of well-monitored river basins have shown remarkable performance; however, such models have yet to be developed solely using forcing data that can be readily extracted to simulate stream temperatures anywhere in the contiguous United States (CONUS). In this study, we present a scalable, large-sample deep learning framework using Long Short-Term Memory (LSTM) networks to simulate daily stream temperatures in ungauged basins across the CONUS. The framework leverages both modeled reanalysis of meteorological and streamflow inputs as well as static attributes available for all 2.7 million CONUS river reaches in the National Hydrography Dataset Plus (NHDPlusV2). By generating dynamical inputs from predefined thermally relevant upstream contributing areas, rather than the entire upstream basin, the model also offers improvements in very large basins where full-basin averaging can dilute the most important influences on stream temperature. Evaluated across 300 basins, the model achieves a median Mean Absolute Error (MAE) of 1.1 °C and a Nash-Sutcliffe Efficiency (NSE) of 0.95 on temporally and spatially distinct test folds—comparable to models trained exclusively using meteorological and streamflow observational data. The flexible, high-performing framework generalizes to any unmonitored river reach without significant regulation or unnatural thermal input immediately upstream, substantially expanding predictive capabilities in data-scarce regions.

Hydrology↗

A transfer learning approach for acoustic emission zonal localization on steel plate-like structure using numerical simulation and unsupervised domain adaptation

The detection and localization of damage in metallic structures using acoustic emission (AE) monitoring and artificial intelligence technology such as deep learning has been widely studied. However, a current challenge of this approach is the difficulty of obtaining sufficient labeled historical AE signals for the training process of deep learning models. This problem can be approached through the implementation of transfer learning. The innovation of this paper lies in the development of a transfer learning approach for AE source localization on a stainless-steel structure when no historical labeled AE signals are available for training. A finite element model is developed to generate numerical AE signals for the training. Unsupervised domain adaptation (UDA) technology is utilized to reduce the distribution difference between the numerical and the realistic AE signals and to derive the localization results of the unlabeled realistic AE signals. Finally, the results suggest that the proposed approach is capable of localizing AE signals with high accuracy in the absence of labeled training data.

42 ENGINEERING↗

Mechanisms Governing the Development of the North Atlantic Warming Hole in the CESM-LE Future Climate Simulations

A warming deficit in North Atlantic sea surface temperatures is a striking feature in global climate model future projections. This North Atlantic warming hole has been related to a slowing of the Atlantic meridional overturning circulation (AMOC); however, the detailed mechanisms involved in its generation remain an open question. An analysis of the Community Earth System Model Large Ensemble simulations is conducted to obtain further insight into the development of the warming hole and its relationship to the AMOC. It is shown that increasing freshwater fluxes through the Arctic gates lead to surface freshening and reduced Labrador Sea deep convection, which in turn act to cool Labrador Sea sea surface temperatures. Furthermore, the resulting changes in surface ocean circulation lead to enhanced transport of cooled Labrador Sea surface waters into the interior of the subpolar gyre and a more zonal orientation of the North Atlantic Current. As a result, there is an increase in ocean advective heat flux divergence within the center of the subpolar gyre, causing this warming deficit in North Atlantic sea surface temperatures. These local changes to the ocean circulation affect the AMOC and lead to its slowdown.

54 ENVIRONMENTAL SCIENCES↗

A Model-based Approach to Reactive Self-Configuring Systems

This paper describes Livingstone, an implemented kernel for a self-reconfiguring autonomous system, that is reactive and uses component-based declarative models. The paper presents a formal characterization of the representation formalism used in Livingstone, and reports on our experience with the implementation in a variety of domains. Livingstone's representation formalism achieves broad coverage of hybrid software/hardware systems by coupling the concurrent transition system models underlying concurrent reactive languages with the discrete qualitative representations developed in model-based reasoning. We achieve a reactive system that performs significant deductions in the sense/response loop by drawing on our past experience at building fast prepositional conflict-based algorithms for model-based diagnosis, and by framing a model-based configuration manager as a prepositional, conflict-based feedback controller that generates focused, optimal responses. Livingstone automates all these tasks using a single model and a single core deductive engine, thus making significant progress towards achieving a central goal of model-based reasoning. Livingstone, together with the HSTS planning and scheduling engine and the RAPS executive, has been selected as the core autonomy architecture for Deep Space One, the first spacecraft for NASA's New Millennium program.

Williams, Brian C.↗

The Porous Microstructure Analysis (PuMA) software

The open-source Porous Microstructure Analysis (PuMA) software was created to offer an efficient framework for determining material properties from 3D microstructures. Its development was inspired by progress in X-ray microtomography, an imaging technology that captures the internal structure of materials in 3D, and even in a 4D temporal context. Over recent years, this method has transformed the domain of materials science due to its capability to non-destructively examine material microstructures while presenting digital data about their geometrical details. It has provided insights into materials relevant to several NASA missions, including heatshields, parachute fabrics, meteorites, and other advanced composites. PuMA, in its current version 3, delivers an array of features, spanning from basic geometric insights of a microstructure to intricate anisotropic thermo-elastic and chemical behavior. Specifically, the software evaluates morphological attributes (specific surface area, volume fractions, mean intercept lengths, orientation) and physical characteristics (conductivity, elasticity, permeability, and tortuosity). Additionally, it can model material degradation processes, such as oxidation and surface chemistry interactions. The software can generate synthetic microstructures, from straightforward geometrical designs to intricate woven and non-woven geometries. Coupling material generation and characterization enables parametric studies and sensitivity analysis to optimize the microstructural performance and inform design decisions and reliability assessment based on uncertainty quantification. A recent addition to PuMA includes the TomoSAM plugin, devised to incorporate the cutting-edge Segment Anything Model (SAM) into our image segmentation workflow. SAM is a promptable deep learning model that can identify objects and create image masks in a zero-shot manner, based only on a few user clicks. The synergy between these tools aids in the segmentation of complex 3D datasets from tomography and other imaging techniques, which would otherwise require a laborious manual segmentation process.

Tomography↗

Scaling Building Energy Audits through Machine Learning Methods on Novel Drone Image Data

Building energy audits are time-consuming and labor-intensive. This paper describes a new method using machine learning (ML) techniques on novel data sources (drone images) to improve the identification of building characteristics and retrofit opportunities, and thereby reduce the effort for audits. The new ML method includes: (1) Building footprint extraction using line extraction, polygonization, and polygon-merging, (2) Building envelope extraction using PIX4d modeling software to reconstruct a building 3D model, (3) Visualization tool for viewing images from the 3D model, (4) Window-to-wall ratio (WWR) using state-of-art deep neural network semantic segmentation, (5) Envelope thermal anomaly detection using an unsupervised machine learning clustering algorithm, and (6) Rooftop energy equipment detection based on an object detection algorithm. The testing of this method involved a comparison of additional ML-generated information overlaid on current ‘state-of-practice’ audit and remote assessment baselines using evaluation metrics: labor time and associated cost, marginal benefits of using ML-generated information in workflows for audits and remote assessments, integration potential with existing processes and tools, and replicability/scalability of the method. In two test buildings in California that had comprehensive drawings and meter data available, the ML method effectively generated a building footprint, envelope, rooftop equipment, WWR, and locations of envelope thermal anomalies. Projected target segments of the ML method are sites with minimal drawings and energy data, and underserved sectors such as multistoried housing, disadvantaged communities, and schools for which the ML method can enable identification of building asset characteristics and prioritization of envelope retrofits and decentralized energy equipment retrofits.

Singh, Reshma↗

Finding Every Root of a Broad Class of Real, Continuous Functions in a Given Interval

One of the most pervasive needs within the Deep Space Network (DSN) Metric Prediction Generator (MPG) view period event generation is that of finding solutions to given occurrence conditions. While the general form of an equation expresses equivalence between its left-hand and right-hand expressions, the traditional treatment of the subject subtracts the two sides, leaving an expression of the form Integral of(x) = 0. Values of the independent variable x satisfying this condition are roots, or solutions. Generally speaking, there may be no solutions, a unique solution, multiple solutions, or a continuum of solutions to a given equation. In particular, all view period events are modeled as zero crossings of various metrics; for example, the time at which the elevation of a spacecraft reaches its maximum value, as viewed from a Deep Space Station (DSS), is found by locating that point at which the derivative of the elevation function becomes zero. Moreover, each event type may have several occurrences within a given time interval of interest. For example, a spacecraft in a low Moon orbit will experience several possible occultations per day, each of which must be located in time. The MPG is charged with finding all specified event occurrences that take place within a given time interval (or pass ), without any special clues from operators as to when they may occur, for the entire spectrum of missions undertaken by the DSN. For each event type, the event metric function is a known form that can be computed for any instant within the interval. A method has been created for a mathematical root finder to be capable of finding all roots of an arbitrary continuous function, within a given interval, to be subject to very lenient, parameterized assumptions. One assumption is that adjacent roots are separated at least by a given amount, xGuard. Any point whose function value is less than ef in magnitude is considered to be a root, and the function values at distances xGuard away from a root are larger than ef, unless there is another root located in this vicinity. A root is considered found if, during iteration, two root candidates differ by less than a pre-specified ex, and the optimum cubic polynomial matching the function at the end and at two interval points (that is within a relative error fraction L at its midpoint) is reliable in indicating whether the function has extrema within the interval. The robustness of this method depends solely on choosing these four parameters that control the search. The roots of discontinuous functions were also found, but at degraded performance.

Tausworthe, Robert C.↗

Computational investigation of water glasses using machine-learning potentials

The molecular origins of water’s anomalous properties have long been a subject of scientific inquiry. The liquid–liquid phase transition hypothesis, which posits the existence of distinct low-density and high-density liquid states separated by a first-order phase transition terminating at a critical point, has gained increasing experimental and computational support and offers a thermodynamically consistent framework for many of water’s anomalies. However, experimental challenges in avoiding crystallization near the postulated liquid–liquid critical point have focused attention to water’s canonical glassy states: low-density and high-density amorphous ice. Here, we use two Deep Potential machine-learning models, trained on the Strongly Constrained and Appropriately Normed density functional and the highly accurate Many-Body Polarizable potential, to conduct an investigation of water’s glassy phenomenology based on quantum mechanical calculations. Despite not being explicitly trained on amorphous ices, both models accurately capture the structure and transformation of the water glasses, including their interconversion along different thermodynamic paths. Isobaric quenching of liquid water at various pressures generates a continuum of intermediate amorphous ices and density fluctuations increase near the liquid–liquid critical pressure. The glass transition temperatures of the amorphous ices produced at different pressures exhibit two distinct branches, corresponding to low-density and high-density amorphous ice behaviors, consistent with experiment and the liquid–liquid transition hypothesis. Extrapolating transformation pressures from isothermal compressions to experimental compression rates brings our simulations into excellent agreement with data. Our findings demonstrate that machine-learning potentials trained on equilibrium phases can effectively model nonequilibrium glassy behavior and pave the way for studying long-timescale, out-of-equilibrium processes with quantum mechanical accuracy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Deep Learning-Based Data Forgery Detection in Automatic Generation Control

Automatic Generation Control (AGC) is a key control system in the power grid. It is used to calculate the Area Control Error (ACE) based on frequency and tie-line power flow between balancing areas, and then adjust power generation to maintain the power system frequency in an acceptable range. However, attackers might inject malicious frequency or tie-line power flow measurements to mislead AGC to do false generation correction which will harm the power grid operation. Such attacks are hard to be detected since they do not violate physical power system models. In this work, we propose algorithms based on Neural Network and Fourier Transform to detect data forgery attacks in AGC. Different from the few previous work that rely on accurate load prediction to detect data forgery, our solution only uses the ACE data already available in existing AGC systems. In particular, our solution learns the normal patterns of ACE time series and detects abnormal patterns caused by artificial attacks. Evaluations on the real ACE dataset show that our methods have high detection accuracy.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Deep Learning Experiments for Tropical Cyclone Intensity Forecasts

Reducing tropical cyclone (TC) intensity forecast errors is a challenging task that has interested the operational forecasting and research community for decades. To address this, we developed a deep learning (DL)-based multilayer perceptron (MLP) TC intensity prediction model. The model was trained using the global Statistical Hurricane Intensity Prediction Scheme (SHIPS) predictors to forecast the change in TC maximum wind speed for the Atlantic basin. In the first experiment, a 24-h forecast period was considered. To overcome sample size limitations, we adopted a leave one year out (LOYO) testing scheme, where a model is trained using data from all years except one and then evaluated on the year that is left out. When tested on 2010–18 operational data using the LOYO scheme, the MLP outperformed other statistical–dynamical models by 9%–20%. Additional independent tests in 2019 and 2020 were conducted to simulate real-time operational forecasts, where the MLP model again outperformed the statistical–dynamical models by 5%–22% and achieved comparable results as HWFI. The MLP model also correctly predicted more rapid intensification events than all the four operational TC intensity models compared. In the second experiment, we developed a lightweight MLP for 6-h intensity predictions. When coupled with a synthetic TC track model, the lightweight MLP generated realistic TC intensity distribution in the Atlantic basin. Therefore, the MLP-based approach has the potential to improve operational TC intensity forecasts, and will also be a viable option for generating synthetic TCs for climate studies.

58 GEOSCIENCES↗

Underwater thermomagnetic generator for remote marine thermal energy harvesting and sensing

Thermomagnetic generators offer a promising approach for sustainable power generation in remote marine environments. Here, this study presents the design, thermal modeling, and experimental validation of a passively driven underwater thermomagnetic generator developed for powering ocean observation and monitoring sensors. The generator was evaluated under varying working fluids, thermal boundary conditions, and extended operation to assess real-world applicability. Two fluids, deionized water and silicone-based Thermal C5, were tested under simulated shallow- and deep-ocean conditions. Deionized water outperformed Thermal C5, especially in colder environments (~5°C), achieving a peak output of 2.7 mW due to larger temperature gradients and enhanced convective-evaporative heat transfer. Long-duration tests revealed a transient evaporation-condensation cycle that temporarily reduced rotor immersion and performance before stabilizing. The generator powered commercial marine sensors for over 6 h without external batteries, demonstrating the viability of compact, passively cooled thermomagnetic systems for autonomous, off-grid marine sensing.

13 HYDRO ENERGY↗

Condensed Phase Water Molecular Multipole Moments from Deep Neural Network Models Trained on Ab Initio Simulation Data

Ionic solvation phenomena in liquids involve intense interactions in the inner solvation shell. For interactions beyond the first shell, the ion–solvent interaction energies result from the sum of many smaller-magnitude contributions that can still include polarization effects. Deep neural network (DNN) methods have recently found wide application in developing efficient molecular models that maintain near-quantum accuracy. In this work, we extend the DeePMD-kit code to produce accurate molecular multipole moments in the bulk and near interfaces. The new method is validated by comparing the DNN moments with those generated by ab initio simulations. The moments are used to compute the electrostatic potential at the center of a molecular-sized hydrophobic cavity in water. The results show that the fields produced by the DNN models are in quantitative agreement with the AIMD-derived values. These efficient methods will open the door to more accurate solvation models for large solutes such as proteins.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗