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NASA NTRS1999

Thermodynamic Modeling and Analysis of Human Stress Response

A novel approach based on the second law of thermodynamics is developed to investigate the psychophysiology and quantify human stress level. Two types of stresses (thermal and mental) are examined. A Unified Stress Response Theory (USRT) is developed under the new proposed field of study called Engineering Psychophysiology. The USRT is used to investigate both thermal and mental stresses from a holistic (human body as a whole) and thermodynamic viewpoint. The original concepts and definitions are established as postulates which form the basis for thermodynamic approach to quantify human stress level. An Objective Thermal Stress Index (OTSI) is developed by applying the second law of thermodynamics to the human thermal system to quantify thermal stress or dis- comfort in the human body. The human thermal model based on finite element method is implemented. It is utilized as a "Computational Environmental Chamber" to conduct series of simulations to examine the human thermal stress responses under different environmental conditions. An innovative hybrid technique is developed to analyze human thermal behavior based on series of human-environment interaction simulations. Continuous monitoring of thermal stress is demonstrated with the help of OTSI. It is well established that the human thermal system obeys the second law of thermodynamics. Further, the OTSI is validated against the experimental data. Regarding mental stress, an Objective Mental Stress Index (OMSI) is developed by applying the Maxwell relations of thermodynamics to the combined thermal and cardiovascular system in the human body. The OMSI is utilized to demonstrate the technique of monitoring mental stress continuously and is validated with the help of series of experimental studies. Although the OMSI indicates the level of mental stress, it provides a strong thermodynamic and mathematical relationship between activities of thermal and cardiovascular systems of the human body.

Boregowda, S. C.↗

DOE OSTI2024

Quantum Thermodynamics of Nonequilibrium Processes in Lattice Gauge Theories

A key objective in nuclear and high-energy physics is to describe nonequilibrium dynamics of matter, e.g., in the early Universe and in particle colliders, starting from the standard model of particle physics. Classical computing methods, via the framework of lattice gauge theory, have experienced limited success in this mission. Quantum simulation of lattice gauge theories holds promise for overcoming computational limitations. Because of local constraints (Gauss’s laws), lattice gauge theories have an intricate Hilbert-space structure. This structure complicates the definition of thermodynamic properties of systems coupled to reservoirs during equilibrium and nonequilibrium processes. We show how to define thermodynamic quantities such as work and heat using strong-coupling thermodynamics, a framework that has recently burgeoned within the field of quantum thermodynamics. Our definitions suit instantaneous quenches, simple nonequilibrium processes undertaken in quantum simulators. To illustrate our framework, we compute the work and heat exchanged during a quench in a Z 2 lattice gauge theory coupled to matter in 1+1 dimensions. Here, the thermodynamic quantities, as functions of the quench parameter, evidence a phase transition. For general thermal states, we derive a simple relation between a quantum many-body system’s entanglement Hamiltonian, measurable with quantum-information-processing tools, and the Hamiltonian of mean force, used to define strong-coupling thermodynamic quantities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Investigation of a U(IV)/U(III) Thermodynamic Reference Electrode for High-Temperature Molten Fluoride Salts

While thermodynamic reference electrodes with known and stable potentials are common in traditional aqueous systems, the high temperature and corrosive environment of a molten fluoride salt makes achieving long term stability with a thermodynamic reference electrode challenging, especially at temperatures of 600°C or higher. In this work, a thermodynamic reference electrode consisting of U(IV)/U(III) in a boron nitride compartment was evaluated for use in FLiBe at temperatures ≥ 600°C. FLiBe used in the study was purified by AlphaTech's proprietary process and characterized by ICP-MS and square wave voltammetry. The free oxide concentration was <2 ppm. Using the purified FLiBe, the U(IV)/U(III) thermodynamic reference electrode was shown to provide a stable, well-defined, and reproducible potential for more than 600+ hours of use in different tests. Moreover, the thermodynamic reference electrode showed a consistent potential with no signs of failure, even after being cooled between tests and then reheated for reuse. Thus, the U(IV)/U(III) reference electrode is suitable for use in rigorous electrochemical studies in molten fluoride salts. As a result, it may be useful as a common standard, facilitating the advancement of nuclear applications such as isotope separation or online monitoring of reactor systems through improved certainty in the measurement of thermodynamic potentials.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS2014

Cantera Integration with the Toolbox for Modeling and Analysis of Thermodynamic Systems (T-MATS)

NASA Glenn Research Center (GRC) has recently developed a software package for modeling generic thermodynamic systems called the Toolbox for the Modeling and Analysis of Thermodynamic Systems (T-MATS). T-MATS is a library of building blocks that can be assembled to represent any thermodynamic system in the Simulink(Registered TradeMark) (The MathWorks, Inc.) environment. These elements, along with a Newton Raphson solver (also provided as part of the T-MATS package), enable users to create models of a wide variety of systems. The current version of T-MATS (v1.0.1) uses tabular data for providing information about a specific mixture of air, water (humidity), and hydrocarbon fuel in calculations of thermodynamic properties. The capabilities of T-MATS can be expanded by integrating it with the Cantera thermodynamic package. Cantera is an object-oriented analysis package that calculates thermodynamic solutions for any mixture defined by the user. Integration of Cantera with T-MATS extends the range of systems that may be modeled using the toolbox. In addition, the library of elements released with Cantera were developed using MATLAB native M-files, allowing for quicker prototyping of elements. This paper discusses how the new Cantera-based elements are created and provides examples for using T-MATS integrated with Cantera.

Systems Analysis↗

NASA NTRS2014

Cantera Integration with the Toolbox for Modeling and Analysis of Thermodynamic Systems (T-MATS)

NASA Glenn Research Center (GRC) has recently developed a software package for modeling generic thermodynamic systems called the Toolbox for the Modeling and Analysis of Thermodynamic Systems (T-MATS). T-MATS is a library of building blocks that can be assembled to represent any thermodynamic system in the Simulink (The MathWorks, Inc.) environment. These elements, along with a Newton Raphson solver (also provided as part of the T-MATS package), enable users to create models of a wide variety of systems. The current version of T-MATS (v1.0.1) uses tabular data for providing information about a specific mixture of air, water (humidity), and hydrocarbon fuel in calculations of thermodynamic properties. The capabilities of T-MATS can be expanded by integrating it with the Cantera thermodynamic package. Cantera is an object-oriented analysis package that calculates thermodynamic solutions for any mixture defined by the user. Integration of Cantera with T-MATS extends the range of systems that may be modeled using the toolbox. In addition, the library of elements released with Cantera were developed using MATLAB native M-files, allowing for quicker prototyping of elements. This paper discusses how the new Cantera-based elements are created and provides examples for using T-MATS integrated with Cantera.

Thermodynamics↗

DOE OSTI2023

Optimized thermodynamic properties of REE aqueous species (REE 3+ and REEOH 2+ ) and experimental database for modeling the solubility of REE phosphate minerals (monazite, xenotime, and rhabdophane) from 25 to 300 °C

Rare earth elements (REE) are critical elements found in monazite, xenotime, and hydrated REE phosphates which typically form in hydrothermal mineral deposits. Accurate predictions of the solubility of these REE phosphates and the speciation of REE in aqueous fluids are both key to understanding the controls on the transport, fractionation, and deposition of REE in natural systems. Previous monazite and xenotime solubility experiments indicate the presence of large discrepancies between experimentally derived solubility constants versus calculated solubilities by combining different data sources for the thermodynamic properties of minerals and aqueous species at hydrothermal conditions. In this study, these discrepancies were resolved by using the program GEMSFITS to optimize the standard partial molal Gibbs energy of formation (Δ f G° 298 ) of REE aqueous species (REE 3+ and REE hydroxyl complexes) at 298.15 K and 1 bar while keeping the thermodynamic properties fixed for the REE phosphates. A comprehensive experimental database was compiled using solubility data available between 25 and 300 °C. The latter permits conducting thermodynamic parameter optimization of Δ f G° 298 for REE aqueous species. Optimal matching of the rhabdophane solubility data between 25 and 100 °C requires modifying the Δ f G° 298 values of REE 3+ by 1–6 kJ/mol, whereas matching of the monazite solubility data between 100 and 300 °C requires modifying the Δ f G° 298 values of both REE 3+ and REEOH 2+ by ~15–31 kJ/mol and ~2–10 kJ/mol, respectively. For xenotime, adjustments of Δ f G° 298 values by 1–26 kJ/mol are only necessary for the REE 3+ species. The optimizations indicate that the solubility of monazite in acidic solutions is controlled by the light (L)REE 3+ species at <150 °C and the LREEOH 2+ species at >150 °C, whereas the solubility of xenotime is controlled by the heavy (H)REE 3+ species between 25 and 300 °C. Based on the optimization results, we conclude that the revised Helgeson-Kirkham-Flowers equation of state does not reliably predict the thermodynamic properties of REE 3+ , REEOH 2+ , and likely other REE hydroxyl species at hydrothermal conditions. We therefore provide an experimental database (ThermoExp_REE) as a basic framework for future updates, extensions with other ligands, and optimizations as new experimental REE data become available. As a result, the optimized thermodynamic properties of aqueous species and minerals are available open access to accurately predict the solubility of REE phosphates in fluid-rock systems.

58 GEOSCIENCES↗

DOE OSTI2025

Thermodynamic properties of “near-perfect” gas

When applied thermodynamics requires simple representations of thermodynamic quantities, one often finds quantities such as pressure and the thermal energy density expressed as a monomial linear product of density and temperature power laws. This is a simple generalization of the product of density and temperature used for the perfect gas that admits a broader range of thermodynamic behavior into analytic fluid calculations or provides an analytic form that is readily fit to tabulated equation-of-state data for an arbitrary material. This paper reviews the thermodynamic properties of this generalized perfect-gas model, treating it as a class of “near-perfect-gas” models that are defined and unified here, for the first time, through a shared Helmholtz free energy. This generalization from perfect to near-perfect-gas models preserves some perfect-gas properties (e.g., constant adiabatic exponents) but not others (e.g., constant specific heats) and is constrained by thermodynamic consistency. It is important to be aware of the properties of this class of near-perfect-gas models when using them as surrogates for real nonperfect materials that may have properties that cannot be captured by near-perfect-gas models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Modeling the thermodynamics of the FeTi hydrogenation under para-equilibrium: An ab-initio and experimental study

We report FeTi-based hydrides have recently re-attracted attention as stationary hydrogen storage materials due to favorable reversibility, good sorption kinetics and relatively low costs compared to alternative intermetallic hydrides. Employing the OpenCalphad software, the thermodynamics of the (FeTi) 1-x H x (0 ≤ x ≤ 1) system were assessed as a key basis for modeling hydrogenation of FeTi-based alloys. New thermodynamic data were acquired from our experimental pressure-composition-isotherm (PCI) curves, as well as first-principles calculations utilizing density functional theory (DFT). The thermodynamic phase models were carefully selected based on critical analysis of literature information and ab-initio investigations. Key thermodynamic properties such as dissociation pressure, formation enthalpies and phase diagrams were calculated in good agreement to our performed experiments and literature-reported data. This work provides an initial perspective, which can be extended to account for higher-order thermodynamic assessments and subsequently enables the design of novel FeTi-based hydrides. In addition, the assessed thermodynamic data can serve as key inputs for kinetic models and hydride microstructure simulations.

08 HYDROGEN↗

DOE OSTI2022

Correlating Thermodynamic and Kinetic Hydricities of Rhenium Hydrides

The kinetics of hydride transfer from Re( R bpy)(CO) 3 H (bpy = 4,4'-R-2,2'-bipyridine; R = OMe, t Bu, Me, H, Br, COOMe, CF 3 ) to CO 2 and seven different cationic N-heterocycles were determined. Additionally, the thermodynamic hydricities of complexes of the type Re( R bpy)(CO) 3 H were established primarily using computational methods. Linear free-energy relationships (LFERs) derived by correlating thermodynamic and kinetic hydricities indicate that, in general, the rate of hydride transfer increases as the thermodynamic driving force for the reaction increases. Kinetic isotope effects range from inverse for hydride transfer reactions with a small driving force to normal for reactions with a large driving force. Hammett analysis indicates that hydride transfer reactions with greater thermodynamic driving force are less sensitive to changes in the electronic properties of the metal hydride, presumably because there is less buildup of charge in the increasingly early transition state. Bronsted α values were obtained for a range of hydride transfer reactions and along with DFT calculations suggest the reactions are concerted, which enables the use of Marcus theory to analyze hydride transfer reactions involving transition metal hydrides. It is notable, however, that even slight perturbations in the steric properties of the Re hydride or the hydride acceptor result in large deviations in the predicted rate of hydride transfer based on thermodynamic driving forces. This indicates that thermodynamic considerations alone cannot be used to predict the rate of hydride transfer, which has implications for catalyst design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Nonlinear thermodynamic computing out of equilibrium

We present the design for a thermodynamic computer that can perform arbitrary nonlinear calculations in or out of equilibrium. Simple thermodynamic circuits, fluctuating degrees of freedom in contact with a thermal bath and confined by a quartic potential, display an activity that is a nonlinear function of their input. Such circuits can therefore be regarded as thermodynamic neurons, and can serve as the building blocks of networked structures that act as thermodynamic neural networks, universal function approximators whose operation is powered by thermal fluctuations. We simulate a digital model of a thermodynamic neural network, and show that its parameters can be adjusted by genetic algorithm to perform nonlinear calculations at specified observation times, regardless of whether the system has attained thermal equilibrium. This work expands the field of thermodynamic computing beyond the regime of thermal equilibrium, enabling fully nonlinear computations, analogous to those performed by classical neural networks, at specified observation times.

Whitelam, Stephen [Lawrence Berkeley National Labo↗

DOE OSTI2025

Thermodynamic consistency and fluctuations in mesoscopic stochastic simulations of reactive gas mixtures

It is essential that mesoscopic simulations of reactive systems reproduce the correct statistical distributions at thermodynamic equilibrium. By considering a compressible fluctuating hydrodynamics (FHD) simulation method of ideal gas mixtures undergoing reversible reactions described by the chemical Langevin equations, we show that thermodynamic consistency in reaction rates and the use of instantaneous temperatures for the evaluation of reaction rates is required for fluctuations for the overall system to be correct. We then formulate the required properties of a thermodynamically consistent reaction (TCR) model. As noted in the literature, while reactions are often discussed in terms of forward and reverse rates, these rates should not be modeled independently because they must be compatible with thermodynamic equilibrium for the system. Using a simple TCR model where each chemical species has constant heat capacity, we derive the explicit condition that the forward and reverse reaction rate constants must satisfy in order for the system to be thermodynamically consistent. We perform equilibrium and non-equilibrium simulations of ideal gas mixtures undergoing a reversible dimerization reaction to measure the fluctuational behavior of the system numerically. We confirm that FHD simulations with the TCR model give the correct static structure factor of equilibrium fluctuations. For the statistically steady simulation of a gas mixture between two isothermal walls with different temperatures, we show using the TCR model that the temperature variance agrees with the corresponding thermodynamic-equilibrium temperature variance in the interior of the system, whereas noticeable deviations are present in regions near walls, where chemistry is far from equilibrium.

Polimeno, Matteo [University of California, Merced↗

DOE OSTI2020

Review of the Nuclear Energy Agency (NEA) Ancillary Thermodynamic Database (TDB) Volume (DRAFT REV. 0)

The Nuclear Energy Agency (NEA) Ancillary data volume comprises thermodynamic data of mineral and aqueous species that, in addition to Auxiliary Data (as referred to in previous NEA thermodynamic data volumes), is necessary to calculations of chemical interactions relevant to radioactive waste management and nuclear energy. This SAND report is a review of the NEA Ancillary data critical reviews volume of thermodynamic data parameters. The review given in this report mainly involves data comparison with other thermodynamic data assessments, analysis of thermodynamic parameters, and examination of data sources. Only new and updated data parameters were considered in this review. Overall, no major inconsistencies or errors were found as allowed by the comparisons conducted in this review. Some remarks were noted, for example, on the consideration of relevant studies and/or comparisons on the analysis and retrieval of thermodynamic data parameters not cited in the respective sections.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2020

Hydrodynamic instabilities and heat transfer characteristics in the duct flow of a fluid in the supercritical thermodynamic regime

The behavior of fluids at supercritical thermodynamic conditions is inherently complex due to large variations in thermodynamic and transport properties. Recent numerical and experimental investigations illustrate ongoing interest for these fluids, especially supercritical CO 2 and supercritical water, for a variety of applications. For example, supercritical water reactors (SCWR) operate in this extreme condition of high-pressure and temperature, resulting in highly dynamic flow fields and unexpected heat transfer regimes. The potential heat transfer benefits in this regime are directly associated with the extreme variations in thermodynamic and transport properties, which occur at, and above, the critical point. This work characterizes the hydrodynamic instabilities that arise for fluids at supercritical thermodynamic conditions when buoyancy forces are significant. Two specific configurations are considered, a natural convection cavity flow, and a mixed convection, heated, horizontal channel flow. Natural convection flow in a cavity is a classical configuration with expected behavior below the critical point. This configuration aids in characterizing the effect of the variable properties in the supercritical thermodynamic regime. Further, limited studies in the existing literature have been conducted for low-Reynolds and intermediate-Rayleigh numbers, mixed-convection channel flows for supercritical water, which is the focus of the channel flow configuration. To investigate the thermally driven hydrodynamic instabilities in this regime, a high-order fully-implicit numerical method is used. Such strong variations in thermophysical properties (in particular, density) are difficult to simulate and an altogether compressible framework is needed. Therefore, the compressible Navier-Stokes equations are solved without any additional assumptions. The fully implicit, high-order in space and time, reconstructed discontinuous Galerkin method as implemented within the multi-physics code called ALE3D (Arbitrary Lagrangian and Eulerian in 2D and 3D), developed at Lawrence Livermore National Laboratory (LLNL), is used. This fully implicit, L-stable method accurately captures the compressible nature of the ow in the limit of very low Mach number. It has been widely accepted that above the critical point, only one phase is observed. However, recent research has indicated the existence of the distinct gas-like and liquid-like regions separated by the Widom line, the locus of the maxima of the specific heat. Along the Widom line, density decreases 6-fold, viscosity drops by a factor of 2, while specific heat spikes by an order of magnitude. These variations, specifically in density and viscosity, produce a thick pseudo-interface and flow dynamics behavior akin to film boiling. A pseudo-film at the heated wall of the cavity and the horizontal channel is observed where buoyancy forces induce mixing through the specific configurations. Further the local Rayleigh and Richardson numbers provide maps of the flow field and the buoyancy forces driving the microscopic mixing. In the first chapter, I describe a background of supercritical fluid and the various applications. The second chapter focuses on the mathematical model and numerical method used for simulations, where a description of the equation of state for supercritical water is described. The third chapter focuses on the natural convection cavity with a heated bottom wall. In this cavity a gas-like and a liquid-like flow within the supercritical thermodynamic regime are observed. The fourth chapter focuses on a forced convection, horizontal channel, distinguishing between the gas-like, liquid-like, and mixed flow regimes. Mixed convection flow, with the addition of gravitational forces in the horizontal channel show the influence of variable properties on the hydrodynamic development, heat transfer, and rising instabilities. The last chapter of this research focuses on characterizing the unstable hydrodynamics through time-averaging processes and analysis of the movement of energy through the developing plumes.

42 ENGINEERING↗

DOE OSTI2023

Thermodynamics of Minerals Stable near Earth's Surface

Project “Thermodynamics of Minerals Stable Near the Earth’s Surface” uses specialized calorimetric techniques to obtain new thermochemical data for solid phases of interest in the Earth’s “critical zone”, the near surface regions of the planet most directly affecting and affected by human activity. Major activity was in three areas: manganese oxide materials, aluminum clusters which are precursors to aluminum oxyhydroxide precipitates, and zeolites. All these classes of minerals are potential carriers of heavy metals and radionuclides in the environment, both within their crystal structures and as adsorbed layers or colloids. Their thermodynamic stability, as well as the sequence of stability of competing phases, governs the aqueous solubility of contaminants (and nutrients) in soil, groundwater, and sediments. The thermodynamics of these phases is strongly affected by particle size and crystallinity, since they often occur as very fine particles which do not coarsen in the near-surface environment. Many of these materials exhibit extensive polymorphism, multicomponent solid solution, and variable hydration states. Thus, one must define and systematize important thermodynamic variables, since one cannot make measurements on each and every possible phase, particle size, and composition. A major finding of the work on manganese oxides was labile water-induced oxidation-reduction reactions. These will be studied further by a combination of thermodynamic and synchrotron-based spectroscopic methods, the latter in collaboration with Peggy O’Day at UC Merced. The adsorption of other species, including simple organics, on such redox-active surfaces will also be investigated by a combination of thermochemical and spectroscopic studies. Studies of the energetics of water adsorption on mineral surfaces will be expanded to emphasize the adsorption of CO2 and small organic molecules, relevant to soil, groundwater, and the subsurface environment. Gas adsorption calorimetry, immersion calorimetry, and solution calorimetry will be combined with appropriate analytical and spectroscopic techniques to obtain a comprehensive picture of the interactions and their energetics. The evolution of aqueous aluminum clusters to form aluminum oxyhydroxide precipitates will be studied in detail by a combination of calorimetric and structural methods applied to aqueous samples aged at room temperature. The energetics of new classes of clusters will be explored. The project addresses several common themes relevant to the broad mission of the Department of Energy. Thermochemical data for minerals stable near the Earth’s surface, though still incomplete, are essential for understanding both natural and anthropogenic processes that affect our very existence on this planet. Such data contribute to the fundamental underpinning for mitigation and management strategies for the extraction and use of energy. Fundamental thermodynamic and mechanistic understanding is required to model processes ranging from heavy metal pollution to nuclear waste disposal to climate change.

58 GEOSCIENCES↗

NASA NTRS2001

CAP: A Computer Code for Generating Tabular Thermodynamic Functions from NASA Lewis Coefficients

For several decades the NASA Glenn Research Center has been providing a file of thermodynamic data for use in several computer programs. These data are in the form of least-squares coefficients that have been calculated from tabular thermodynamic data by means of the NASA Properties and Coefficients (PAC) program. The source thermodynamic data are obtained from the literature or from standard compilations. Most gas-phase thermodynamic functions are calculated by the authors from molecular constant data using ideal gas partition functions. The Coefficients and Properties (CAP) program described in this report permits the generation of tabulated thermodynamic functions from the NASA least-squares coefficients. CAP provides considerable flexibility in the output format, the number of temperatures to be tabulated, and the energy units of the calculated properties. This report provides a detailed description of input preparation, examples of input and output for several species, and a listing of all species in the current NASA Glenn thermodynamic data file.

Zehe, Michael J.↗

NASA NTRS2002

CAP: A Computer Code for Generating Tabular Thermodynamic Functions from NASA Lewis Coefficients

Zehe, Michael J.↗

NASA NTRS2010

Methane on Mars: Thermodynamic Equilibrium and Photochemical Calculations

The detection of methane (CH4) in the atmosphere of Mars by Mars Express and Earth-based spectroscopy is very surprising, very puzzling, and very intriguing. On Earth, about 90% of atmospheric ozone is produced by living systems. A major question concerning methane on Mars is its origin - biological or geological. Thermodynamic equilibrium calculations indicated that methane cannot be produced by atmospheric chemical/photochemical reactions. Thermodynamic equilibrium calculations for three gases, methane, ammonia (NH3) and nitrous oxide (N2O) in the Earth s atmosphere are summarized in Table 1. The calculations indicate that these three gases should not exist in the Earth s atmosphere. Yet they do, with methane, ammonia and nitrous oxide enhanced 139, 50 and 12 orders of magnitude above their calculated thermodynamic equilibrium concentration due to the impact of life! Thermodynamic equilibrium calculations have been performed for the same three gases in the atmosphere of Mars based on the assumed composition of the Mars atmosphere shown in Table 2. The calculated thermodynamic equilibrium concentrations of the same three gases in the atmosphere of Mars is shown in Table 3. Clearly, based on thermodynamic equilibrium calculations, methane should not be present in the atmosphere of Mars, but it is in concentrations approaching 30 ppbv from three distinct regions on Mars.

Levine, J. S.↗

DOE OSTI2026

Data and scripts associated with “Moisture content modulates DOM thermodynamic regulation of oxygen consumption in drying streambed sediments”

This data package is associated with the publication “Moisture content modulates DOM thermodynamic regulation of oxygen consumption in drying streambed sediments” published in Scientific Reports (Garayburu-Caruso et al., 2026). The package contains processed data products and scripts used to quantify how drying and re-inundation of riverbed sediments influence dissolved organic matter (DOM) thermodynamic properties and their relationship with sediment oxygen (O₂) consumption across 33 stream sites in the contiguous United States. The data package contains DOM thermodynamic metrics (e.g., Gibbs free energy of carbon oxidation and thermodynamic efficiency), and O₂ consumption along with watershed-scale climate and land-cover metrics used as explanatory variables in the analyses. Underlying unprocessed and processed ultrahigh-resolution mass spectrometry data, oxygen consumption rates from laboratory moisture-manipulation experiments, within-sample environmental properties, sediment moisture content and contextual field measurements are archived separately at https://data.ess-dive.lbl.gov/datasets/doi:10.15485/2428003 (Laan et al., 2024) and https://data.ess-dive.lbl.gov/datasets/doi:10.15485/1923689 (Forbes et al.,2023). A preliminary version of this data package was published in February 2026 at the time of manuscript submission. It was updated in June 2026, at the time of manuscript acceptance, to include the finalized data and additional metadata (readme, data dictionary, and file level metadata). For details on how to navigate data packages generated by this project, see https://data.ess-dive.lbl.gov/portals/PNNLRiverCorridorSFA/About. In addition to a readme, this data package also includes a file-level metadata (FLMD) file that describes each file and a data dictionary (DD) that describes all column/row headers and variable definitions. At the top level, the data package is organized into five main folders: (1) Data, (2)Figures, (3) Map, (4) GAM_Reulsts, and (5) src. The Data folder contains analysis-ready tabular files with oxygen consumption rates, DOM thermodynamic properties by site and treatment, site-level environmental variables, watershed-scale metrics, and other derived variables referenced in the manuscript. The Figures folder contains static image files associated with the main text and supplemental figures, while the Map folder includes spatial data and map-layer files used to create the sampling-location map. The GAM results folder contains the results for each of the general additive model (GAM).The src folder contains R scripts used to perform data processing, statistical analyses (including clustering, generalized additive models, and threshold analysis), and figure generation. This data package is associated with a GitHub repository found at https://github.com/WHONDRS-Hub/ECA_DOM_Thermodynamics.

Dissolved organic matter↗