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Data and scripts associated with the manuscript "Organic Molecules are Deterministically Assembled in River Sediments"

This data package is associated with the publication "Organic Molecules are Deterministically Assembled in River Sediments" submitted to Scientific Reports (Stegen et al., 2024). The study applies community ecology methods to dissolved organic matter (DOM) chemistry from variably inundated riverbed sediments to uncover principles governing DOM composition at a reach-scale. This data package documents the workflow used to process and generate the main findings in the manuscript. The R scripts reference the raw, unprocessed Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) data from another data package, available on ESS-DIVE at https://data.ess-dive.lbl.gov/view/doi:10.15485/1834208. The scripts then process the raw FTICR-MS data and generate the findings and figures presented in the associated manuscript. In brief, this study demonstrates that DOM assemblages in variably inundated sediments are primarily governed by deterministic variable selection, including sediment moisture effecting the degree of deterministic assembly. See the manuscript for more details pertaining to interpretation and implications of the findings. This data package is associated with the GitHub repository found at https://github.com/WHONDRS-Hub/ECA_2020_Sed.This data package is comprised of 6 scripts and 7 folders. The file-level metadata file (file ending in "flmd.csv") lists all files contained in this data package and descriptions for each. The data dictionary (file ending in "dd.csv) describes all tabular data columns and their respective definitions and units. The FTICR_Processing_Scripts produce the outputs found in the "Processed_Data" folder. The remaining scripts (located in the parent directory) produce the outputs found in the following four folders: (1) "MCD_Dendrograms", "MCD_Randomizations", "MCD_bNTI_Outcomes", and "OM_Null_Modeling". The fifth script additionally takes the three comma-separated values (CSV) files found in the parent directory as input ("VGC_texture.csv", "merged_weights.csv", and "ECA2_FTICR_BetaDisp.csv"). The outputs of each of the five scripts serve as the input to the following script, with the final outputs stored in the folder "OM_Null_Modeling".

54 ENVIRONMENTAL SCIENCES↗

MAFRIT (Multi-Area Frequency Response Integration Tool)

The Multi-Area Frequency Response Integration Tool (MAFRIT) is the only software tool of its kind that integrates primary frequency response (turbine governor control) with secondary frequency response (automatic generation control). It simulates the power system dynamic response in full time spectrum with variable time steps from millisecond to minutes to hours and days. Capable of simulating both normal and event conditions, this tool can represent real power system operations and thus evaluate the primary and secondary reserves adequacy. This unique interaction of a turbine governor model and a novel automatic generation control model places special emphasis on electric power systems with high penetrations of renewable generation.

Himanshu, Jain↗

Influence of Tundra Polygon Type and Climate Variability on CO 2 and CH 4 Fluxes Near Utqiagvik, Alaska

Arctic tundra has the potential to generate significant climate feedbacks, but spatial complexity makes it difficult to quantify the impacts of climate on ecosystem-atmosphere fluxes, particularly in polygonal tundra comprising wetter and drier polygon types on the scale of tens of meters. We measured CO 2 , CH 4 , and energy fluxes using eddy covariance for 7 yr (April to November, 2013–2019) in polygonal tundra near Utqiagvik, Alaska. This period saw the earliest snowmelt, latest snow accumulation, and hottest summer on record. To estimate fluxes by polygon type, we combined a polygon classification with a flux-footprint model. Methane fluxes were highest in the summer months but were also large during freeze-up and increased with the warming trend in August–November temperatures. While CO 2 respiration had a consistent, exponential relationship with temperature, net ecosystem exchange was more variable among years. CO 2 and CH 4 exchange (June–September) ranged between -0.83 (Standard error [SE] = 0.03) and -1.32 (SE = 0.04) μmol m -2 s-1 and 13.92 (SE = 0.26)—23.42 (SE = 0.45) nmol m -2 s -1 , respectively, and varied interannually (p ≤ 0.05). The maximum-influence method effectively attributed fluxes to polygon types. Areas dominated by low-centered polygons had higher CO 2 fluxes except in 2016–2017. Methane fluxes were highest in low-centered polygons 2013–2015 and in flat-centered polygons in subsequent years, possibly due to increasing temperature and precipitation. Sensible and latent heat fluxes also varied significantly among polygon types. Accurate characterization of Arctic fluxes and their climate dependencies requires spatial disaggregation and long term observations.

54 ENVIRONMENTAL SCIENCES↗

Impact of climate change on water availability and its propagation through the Western U.S. power grid

Climate impact assessment for power systems has tended to focus on the effects of water availability on generation without explicitly considering how these impacts propagate through the interconnected grid to affect generation in other locations. We investigate the impact of projected water availability on the operations of the contemporary Western U.S. power grid, focusing specifically on regional interdependencies. Hydrologic simulations derived from three GCMs (CCSM4, INMCM4 and GFDL-CM3) and two radiative scenarios (RCP4.5 and RCP8.5) are used to force a large-scale, distributed water management model (MOSART-WM), which translates water availability into power generation constraints at hydropower plants and water-dependent thermo-electric plants. Power system dynamics are evaluated using the production cost model PLEXOS. We find that the inter-regional connections across the Western U.S. electricity infrastructure are key in managing drastic variations in regional water availability. Net generation in the Northwest and Northern California is substantially sensitive to local water availability. Generation from the Desert Southwest emerges as a critical resource to compensate for variations in water availability in those regions. Climate change impacts on Northwestern water availability therefore drive future changes in other regions’ generation and regional power flows. The large inter-annual hydrological variability of Northern California exacerbates grid stress arising from long-term changes in water availability in the Northwest. While the regional power flow directions seem insensitive to long-term variations in water availability, the analysis highlights the need to consider other compounding regional factors such as changes in Southern California net load or changes in regional fuel prices.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

A process optimization framework for laser direct energy deposition: Densification, microstructure, and mechanical properties of an Fe-Cr alloy

Laser Direct Energy Deposition (DED) is a metal additive manufacturing technique with the ability to fabricate large and complex parts through deposition of metal powders. However, achieving high-density parts and targeted build heights using DED can be challenging due to the large number of highly sensitive process variables. This work proposes a robust fabrication parameter optimization framework to generate process maps for primary parameters in DED, including laser power, scan speed, mass flow rate, hatch spacing, and layer height. Simple single-track experiments were utilized to map out the parameter space, and a combination of geometric criteria for hatch spacing and layer height were proposed to determine parameter sets that achieve both targeted build heights and mitigate porosity formation. Using this framework, specimens with >99 % density and consistent mechanical properties were successfully fabricated over a wide range of process parameters for an Fe-9wt.%Cr (Fe9Cr) alloy, a surrogate for radiation damage-resistant reduced activation ferritic/martensitic (RAFM) steels. Processing these materials using DED is of particular interest in the development of plasma facing components for nuclear fusion applications. The microstructure and mechanical properties of as-printed Fe9Cr were characterized using optical and electron microscopy, X-ray diffraction, and uniaxial tensile tests. As-printed Fe9Cr displayed ~25 % elongation and ultimate tensile strengths of up to 475 MPa which is comparable to similar wrought alloys. Finally, the proposed framework will allow for accelerated DED parameter optimization for novel alloy systems, as well as open the possibility for local microstructure control while simultaneously mitigating defect formation.

42 ENGINEERING↗

US building energy efficiency and flexibility as an electric grid resource

Buildings consume 75% of U.S. electricity; therefore, improving the efficiency and flexibility of building operations could increase the reliability and resilience of the rapidly-changing electricity system. We estimate the technical potential near- and long-term impacts of best available building efficiency and flexibility measures on annual electricity use and hourly demand across the contiguous U.S. Co-deployment of building efficiency and flexibility avoids up to 742 TWh of annual electricity use and 181 GW of daily net peak load in 2030, rising to 800 TWh and 208 GW by 2050; at least 59 GW and 69 GW of the peak reductions are dispatchable. Implementing efficiency measures alongside flexibility measures reduces the potential for off-peak load increases, underscoring limitations on load shifting in efficient buildings. Overall, however, we find a substantial building-grid resource that could reduce future fossil-fired generation needs while also reducing dependence on energy storage with increasing variable renewable energy penetration.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Multi-model Hydroclimate Projections for the Alabama-Coosa-Tallapoosa River Basin in the Southeastern United States

Abstract This study uses a high-resolution, process-based modeling framework to assess the impacts of changing climate on water resources for the Alabama-Coosa-Tallapoosa River Basin in the southeastern United States. A 33-member ensemble of hydrologic projections was generated using 3 distributed hydrologic models (Precipitation-Runoff Modeling System, Variable Infiltration Capacity, and Distributed Hydrology Soil Vegetation Model) of different complexity. These hydrologic models were driven by dynamically downscaled and bias-corrected future climate simulations from 11 Coupled Model Intercomparison Project Phase 5 global climate models under Representative Concentration Pathway 8.5 emission scenario, with 40 years each in baseline (1966–2005) and future (2011–2050) periods. The hydroclimate response, in general, projects an increase in mean seasonal precipitation, runoff, and streamflow. The high and low flows are projected to increase and decrease, respectively, in general, suggesting increased likelihood of extreme rainfall events and intensification of the hydrologic cycle. The uncertainty associated with the ensemble hydroclimate response, analyzed through an analysis of variance technique, suggests that the choice of climate model is more critical than the choice of hydrologic model for the studied region. This study provides in-depth insights of hydroclimate response and associated uncertainties to support informed decisions by water resource managers.

54 ENVIRONMENTAL SCIENCES↗

Exploring the interplay between distributed wind generators and solar photovoltaic systems

This study investigates the spatial and temporal dynamics of wind and solar energy generation across the continental United States, focusing on energy availability, reliability, variability, and cooperation. Using data from the National Renewable Energy Laboratory, we analyze the performance of wind turbines and photovoltaic systems, revealing distinct patterns in energy production and reliability. The classification of wind and solar zones based on energy availability and reliability provides valuable insights for renewable energy planning and grid integration strategies. Overall, this methodology contributes to understanding wind and solar interactions, which will lead to informing effective renewable energy deployment and grid integration efforts.

14 SOLAR ENERGY↗

Barrier penetration in a discrete-basis formalism

The dynamics of a many-particle system are often modeled by mapping the Hamiltonian into a Schrödinger equation. An alternative approach is to solve the Hamiltonian equations directly in a model space of many-body configurations. In a previous paper the numerical convergence of the two approaches was compared with a simplified treatment of the Hamiltonian representation. Here, we extend the comparison to the nonorthogonal model spaces that would be obtained by the generator-coordinate method. With a suitable choice of the collective-variable grid, a configuration-interaction Hamiltonian can reproduce the Schrödinger dynamics very well. Furthermore, the method as implemented here requires that the barrier height is not much larger than the zero-point energy in the collective coordinates of the configurations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

GRAF-Plan for Vietnam

Evaluates the reserve requirements for power system balancing areas based on variability and uncertainty of load as well as wind and solar generation scenarios. The tool uses minute‐by‐minute site‐specific generation and load information, as well as information from generation and load forecasting algorithms used in the balancing areas. The Balancing‐Plan Tool can be used directly by utility planners and operators to aid in the integration of intermittent renewable resources. The tool provides reserve requirements of various kinds, such as day‐ahead, load following and regulation, as well as estimates the capacity of the generation fleet to provide the require reserves.

Campbell, Allison↗

2004-2006 Puget Sound Traffic Choices Study

The 2004-2006 Puget Sound Traffic Choices Study tested the hypothesis that time-of-day variable road tolling in Seattle, Washington, could reduce traffic congestion and generate revenue. In 2002, the Puget Sound Regional Council received a grant from the Federal Highway Administration for a pilot project on congestion-based tolling. To test the hypothesis, the study placed global positioning system data loggers into the vehicles of about 275 households in the Seattle metropolitan area. The project recorded roughly 18 months of trip data (from November 2004 to April 2006) and included more than 400 vehicles. For most vehicles, the tolling influence experiment phase of the study began in July 2005 and lasted for 32 weeks. The three months immediately preceding the experiment period for each vehicle served as the control period.

1Hz data↗

Load Control for Frequency Response - A Literature Review

As electricity grids employ greater fractions of renewable energy, which introduce additional variability and uncertainty in the net load, balancing electrical load and generation becomes more challenging. This paper reviews the literature documenting physical simulations and real systems that employ load control (LC) for frequency response and other grid services, which balance net load on the grid and prevent unwanted frequency excursions. Apart from academic and simulation studies, few sources exist on large-scale laboratory hardware testing or actual real-world systems that employ LC for frequency response, and we review them here. Four types of systems that we consider are: 1) Laboratory-based LC experiments, 2) Isolated microgrids that employ LC, 3) Larger grids that employ LC and 4) vehicle-to-grid (V2G) technology, using electric vehicles (EVs). In general, these systems have successfully used LC to meet their objectives, which are often keeping grid frequency within a required band. However, LC struggled to balance grid frequency in an isolated system powered by a single wind turbine, and V2G technology requires refinement in communication and control to provide optimal regulation that adheres to industry standards. As LC grows in the energy industry, we have three main recommendations: 1) encouraging system operators who use LC to publish system characteristics and lessons learned; 2) transitioning more LC theoretical/simulated systems to physical experiments, and physical experiments to real-world pilot systems; 3) demonstrating load control to support isolated, high-wind-contribution systems.

17 WIND ENERGY↗

A Demonstration System for Geological Thermal Energy Storage of Concentrating Solar Thermal

Energy storage is increasingly necessary as variable energy technologies are deployed. Seasonal energy storage can shift energy generation from the summer to the winter, but these technologies must have extremely large energy capacities and low costs. Geological Thermal Energy Storage (GeoTES) is proposed as a solution for long-term energy storage [1]. Excess thermal energy can be stored in permeable reservoirs such as aquifers and depleted hydrocarbon reservoirs for several months. The energy capacity cost of GeoTES is very low which makes it suitable for both daily- and seasonal storage of Concentrating Solar Thermal (CST) energy, thus enabling CST to provide value to electricity markets and thermal energy off-takers. A CST-GeoTES demonstration system has been funded by the U.S. Department of Energy, Solar Energy Technology Office. In this article, we will describe this demonstration system and progress that has been made in its development. The demonstration system will comprise a 2 MWth parabolic trough with an 8m aperture developed by Gossamer Space Frames, seven wells, and a 100 kWe power cycle. The demonstration system will be deployed in Kern County, California by Premier Resource Management. A techno-economic model for CST-GeoTES systems has also been developed [3] and is applied to the demonstration system and its planned future expansion. The model integrates the output of specialist models of each subsystem, which enables the performance and cost of both the subsurface and surface systems to be captured. Off-design models enable the performance to be evaluated at each hour of the year, before being aggregated to evaluate the economic potential of CST-GeoTES. Initial analysis indicates that CST-GeoTES can provide long duration energy storage capabilities with low marginal costs of energy capacity - leading to a low value of Levelized Cost of Storage (LCOS) compared to alternative technologies, see Figure 2. In this article, we investigate the cost and performance of the specific demonstration site being developed by PRM and explore a range of operational profiles that can deliver different value streams, such as daily and seasonal storage, capacity, and resiliancy.

14 SOLAR ENERGY↗

Joint Modeling of Quasar Variability and Accretion Disk Reprocessing Using Latent Stochastic Differential Equations

Quasars are bright active galactic nuclei powered by the accretion of matter around supermassive black holes at the center of galaxies. Their stochastic brightness variability depends on the physical properties of the accretion disk and black hole. The upcoming Rubin Observatory Legacy Survey of Space and Time (LSST) is expected to observe tens of millions of quasars, so there is a need for efficient techniques like machine learning that can handle the large volume of data. Quasar variability is believed to be driven by an X-ray corona, which is reprocessed by the accretion disk and emitted as UV/optical variability. We are the first to introduce an auto-differentiable simulation of the accretion disk and reprocessing. We use the simulation as a direct component of our neural network to jointly model the driving variability and reprocessing, trained with supervised learning on simulated LSST-like 10 yr quasar light curves. We encode the light curves using a transformer encoder, and the driving variability is reconstructed using latent stochastic differential equations, a physically motivated generative deep learning method that can model continuous-time stochastic dynamics. By embedding the physical processes of the driving signal and reprocessing into our network, we achieve a model that is more robust and interpretable. We demonstrate that our model outperforms a Gaussian process regression baseline and can infer accretion disk parameters and time delays between wave bands, even for out-of-distribution driving signals. Our approach provides a powerful framework that can be adapted to solve other inverse problems in multivariate time series.

Fagin, Joshua [City Univ. of New York (CUNY), NY (↗

KGML-ag: a modeling framework of knowledge-guided machine learning to simulate agroecosystems: a case study of estimating N<sub>2</sub>O emission using data from mesocosm experiments

Abstract. Agricultural nitrous oxide (N2O) emission accounts for a non-trivial fraction of global greenhouse gas (GHG) budget. To date, estimating N2O fluxes from cropland remains a challenging task because the related microbial processes (e.g., nitrification and denitrification) are controlled by complex interactions among climate, soil, plant and human activities. Existing approaches such as process-based (PB) models have well-known limitations due to insufficient representations of the processes or uncertainties of model parameters, and due to leverage recent advances in machine learning (ML) a new method is needed to unlock the “black box” to overcome its limitations such as low interpretability, out-of-sample failure and massive data demand. In this study, we developed a first-of-its-kind knowledge-guided machine learning model for agroecosystems (KGML-ag) by incorporating biogeophysical and chemical domain knowledge from an advanced PB model, ecosys, and tested it by comparing simulating daily N2O fluxes with real observed data from mesocosm experiments. The gated recurrent unit (GRU) was used as the basis to build the model structure. To optimize the model performance, we have investigated a range of ideas, including (1) using initial values of intermediate variables (IMVs) instead of time series as model input to reduce data demand; (2) building hierarchical structures to explicitly estimate IMVs for further N2O prediction; (3) using multi-task learning to balance the simultaneous training on multiple variables; and (4) pre-training with millions of synthetic data generated from ecosys and fine-tuning with mesocosm observations. Six other pure ML models were developed using the same mesocosm data to serve as the benchmark for the KGML-ag model. Results show that KGML-ag did an excellent job in reproducing the mesocosm N2O fluxes (overall r2=0.81, and RMSE=3.6 mgNm-2d-1 from cross validation). Importantly, KGML-ag always outperforms the PB model and ML models in predicting N2O fluxes, especially for complex temporal dynamics and emission peaks. Besides, KGML-ag goes beyond the pure ML models by providing more interpretable predictions as well as pinpointing desired new knowledge and data to further empower the current KGML-ag. We believe the KGML-ag development in this study will stimulate a new body of research on interpretable ML for biogeochemistry and other related geoscience processes.

54 ENVIRONMENTAL SCIENCES↗

System and method for controlling an energy beam of an additive manufacturing system

An additive manufacturing system includes an energy beam generator that generates an energy beam to melt and fuse raw materials for a part and a computing device that controls operation of the energy beam generator. The computing device includes a memory element that stores or access a three-dimensional model of the part, and a processing element that receives at least a portion of the three-dimensional model and controls a parameter of the energy beam generator according to a gradient function so as to apply a variable amount of heat to the raw material that forms an overhang on the part.

42 ENGINEERING↗

In situ Detection of Plasma Induced Surface Interaction based on Deep Learning based Visual Diagnostics (Technical Report)

It is characteristic for many plasma devices to undergo plasma-material interaction leading to surface erosion. These processes, often not easily detectable, lead to changes in device performance and lifespan. State-of-the-art lifetime tests and wear experiments require over 1000s hours. A self-consistent model for accurately predicting the erosion's effects is not available. In situ detection of these processes is not a trivial task since the surface variations at the early stages have a micron scale. Such limitations not only restrict testing and prediction capabilities but also slow the development of new thrusters and limit mission duration. To address these challenges, an in-situ diagnostic for real-time erosion assessment has been developed, aiming to expedite lifetime testing and broaden experimental campaigns. Several works were dedicated to real-time and in situ monitoring of material erosion during plasma exposure using laser holography, microscopy, and with telemicroscopes. However, the applicability of these approaches is limited due to complexity, cost and less flexibility as they often require placing diagnostic equipment inside the vacuum chamber. In collaboration with Princeton Collaborative Research Facility (PCRF), Princeton Plasma Physics Laboratory (PPPL), a new diagnostic approach is developed, where geometry modifications to the ceramic channel walls were introduced that would result in accelerated channel erosion. We employed Long-distance microscope (LDM) imagery, combined with Deep-Learning based Shape from focus or depth from focus (DFF or SFF) approach, that provides an accessible and cost-effective solution. LDM employs focus variation techniques to continuously capture multiple images of the target object at distinct focal planes. DFF, an optical focus variation method, generates a 3D topographical surface depth map from a sequence of variably focused images. Combined with the developed diagnostic, this approach offers a controllable means to study erosion under accelerated conditions. In this work, we develop Neural Network-based DFF algorithm applicable for LDM data to quantitatively evaluate plasma induced surface modification from LDM data. Next, we develop Deep Learning-based super-resolution depth map image reconstruction technique to increase the resolution of depth maps obtained from DFF algorithm to improve the accuracy of erosion measurements. Thirdly, we develop several image processing techniques to remove noise and improve the quality of depth map image. Here we report the results of initial tests for this approach. An experimental setup designed and built in PPPL was employed that consists of a 3-cm gridded ion source that produces a neutralized argon beam with energies up to 600 eV. A hexagonal boron nitride (h-BN) ceramic target, designed based on computational predictions, was used. Tests were conducted to reconstruct the complex geometry of the target under the lighting conditions of the operated ion source.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Enhancing Interpretability in Generative Modeling: Statistically Disentangled Latent Spaces Guided by Generative Factors in Scientific Datasets

This study addresses the challenge of statistically extracting generative factors from complex, high-dimensional datasets in unsupervised or semi-supervised settings. We investigate encoder-decoder-based generative models for nonlinear dimensionality reduction, focusing on disentangling low-dimensional latent variables corresponding to independent physical factors. Introducing Aux-VAE, a novel architecture within the classical Variational Autoencoder framework, we achieve disentanglement with minimal modifications to the standard VAE loss function by leveraging prior statistical knowledge through auxiliary variables. These variables guide the shaping of the latent space by aligning latent factors with learned auxiliary variables. We validate the efficacy of Aux-VAE through comparative assessments on multiple datasets, including astronomical simulations.

97 MATHEMATICS AND COMPUTING↗