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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Simultaneous energy and mass calibration of large-radius jets with the ATLAS detector using a deep neural network

The energy and mass measurements of jets are crucial tasks for the Large Hadron Collider experiments. This paper presents a new calibration method to simultaneously calibrate these quantities for large-radius jets measured with the ATLAS detector using a deep neural network (DNN). To address the specificities of the calibration problem, special loss functions and training procedures are employed, and a complex network architecture, which includes feature annotation and residual connection layers, is used. The DNN-based calibration is compared to the standard numerical approach in an extensive series of tests. The DNN approach is found to perform significantly better in almost all of the tests and over most of the relevant kinematic phase space. In particular, it consistently improves the energy and mass resolutions, with a 30% better energy resolution obtained for transverse momenta $p$ T > $500$ GeV.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Initial in-orbit operation of the soft X-ray spectrometer Resolve onboard the X-ray imaging and spectroscopy mission satellite

The X-Ray Imaging and Spectroscopy Mission satellite was launched on September 6, 2023 (UT). Its Resolve instrument is a high-resolution X-ray spectrometer enabled by a microcalorimeter array thermally anchored to a 50-mK heat sink. Many sensitive, critical sub-systems comprise Resolve, including a multistage cryogenic cooling system, thin-film aperture filters, low-noise electronics, on-board signal processing, and several sources of X-rays for calibration. We summarize the initial on-orbit power-on and checkout of Resolve that commenced immediately after launch. Soon after launch, the cryocoolers were activated, and their operation was successfully established. On October 9, 2023, the first cycle of the adiabatic demagnetization refrigerator was carried out, bringing the sensors to their steady-state operational temperatures. Following this, the energy resolution at 5.9 keV was successfully measured. The energy scale of the system is highly sensitive to the thermal environment surrounding both the sensors and their analog electronics. Gain correction was performed using reference X-ray lines from onboard calibration sources. To optimize cooler frequency settings, noise spectra were collected across a range of frequencies, and the most suitable frequency pair was selected based on the in-orbit environment. During the final phase of the checkout, an attempt was made to open the gate valve, which is designed to protect the Dewar’s interior from external pressure during ground operations and launch. Unfortunately, this attempt was unsuccessful. As a result, the checkout process was temporarily paused, and a stable operational strategy was subsequently developed to enable Resolve to function effectively with the gate valve remaining closed.

X-ray micro-calorimeter↗
DOE OSTI2023

Risk Ratio and Risk Difference Estimation in Case-cohort Studies

Background: In case-cohort studies with binary outcomes, ordinary logistic regression analyses have been widely used because of their computational simplicity. However, the resultant odds ratio estimates cannot be interpreted as relative risk measures unless the event rate is low. The risk ratio and risk difference are more favorable outcome measures that are directly interpreted as effect measures without the rare disease assumption. Methods: We provide pseudo-Poisson and pseudo-normal linear regression methods for estimating risk ratios and risk differences in analyses of case-cohort studies. These multivariate regression models are fitted by weighting the inverses of sampling probabilities. Also, the precisions of the risk ratio and risk difference estimators can be improved using auxiliary variable information, specifically by adapting the calibrated or estimated weights, which are readily measured on all samples from the whole cohort. Finally, we provide computational code in R (R Foundation for Statistical Computing, Vienna, Austria) that can easily perform these methods. Results: Through numerical analyses of artificially simulated data and the National Wilms Tumor Study data, accurate risk ratio and risk difference estimates were obtained using the pseudo-Poisson and pseudo-normal linear regression methods. Also, using the auxiliary variable information from the whole cohort, precisions of these estimators were markedly improved. Conclusion: The ordinary logistic regression analyses may provide uninterpretable effect measure estimates, and the risk ratio and risk difference estimation methods are effective alternative approaches for case-cohort studies. These methods are especially recommended under situations in which the event rate is not low.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

CMIP6-based Multi-model Hydroclimate Projection over the Conterminous US

We present a suite of high-resolution downscaled hydro-climate projections over the conterminous United States (CONUS) based on a six-member General Climate Model (GCM) ensemble from the Coupled Models Intercomparison Project phase 6 (CMIP6). The CMIP6 GCMs are downscaled using two different downscaling approaches (statistical-based DBCCA & dynamical-based RegCM) based on two meteorological reference observations (Daymet & Livneh), and then fed to two calibrated hydrologic models (VIC & PRMS) to simulate projected future hydrologic responses. Each ensemble member covers 1980–2019 in the historic period and 2020–2059 in the near-term future period under the high-end (SSP585) emission scenario. Major variables such as daily maximum temperature (tmax), daily minimum temperature (tmin), daily total precipitation (prcp), daily average wind speed (wind), and daily total runoff (runoff) at 1/24° (~4 km) spatial resolution across the CONUS are provided through this data portal. This dataset is derived to support the SECURE Water Act Section 9505 Assessment for the US Department of Energy (DOE) Water Power Technologies Office (WPTO). Further details of this dataset can be referred to Kao et al. (2022) and Rastogi et al. (2022).

13 HYDRO ENERGY↗
DOE OSTI2024

The Landscape of Thermal Transients from Supernovae Interacting with a Circumstellar Medium

The interaction of supernova ejecta with a surrounding circumstellar medium (CSM) generates a strong shock, which can convert ejecta kinetic energy into observable radiation. Given the diversity of potential CSM structures (arising from diverse mass-loss processes such as late-stage stellar outbursts, binary interaction, and winds), the resulting transients can display a wide range of light-curve morphologies. We provide a framework for classifying the transients arising from interaction with a spherical CSM shell. The light curves are decomposed into five consecutive phases, starting from the onset of interaction and extending through shock breakout and subsequent shock cooling. The relative prominence of each phase in the light curve is determined by two dimensionless quantities representing the CSM-to-ejecta mass ratio η, and the breakout parameter ξ. These two parameters define four light-curve morphology classes, where each class is characterized by the location of the shock breakout and the degree of deceleration as the shock sweeps up the CSM. We compile analytic scaling relations connecting the luminosity and duration of each light-curve phase to the physical parameters. We then run a grid of radiation hydrodynamics simulations for a wide range of ejecta and CSM parameters to numerically explore the landscape of interaction light curves, and to calibrate and confirm the analytic scalings. We connect our theoretical framework to several case studies of observed transients, highlighting the relevance in explaining slow-rising and superluminous supernovae, fast blue optical transients, and double-peaked light curves.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Modeling Heat Pipes with Non-Condensable Gases

The report showcases advancements in modeling heat pipes, considering both scenarios with and without non-condensable gases. To achieve this, two distinct modeling approaches are juxtaposed. Firstly, the effective conduction model, implemented in the MOOSE-based code Sockeye, is employed. Secondly, a first-of-a-kind two-phase Euler-Euler Computational Fluid Dynamics (CFD) model is developed using the STAR-CCM+ code. Both models undergo validation against experimental data, acknowledging the inherent uncertainties associated with each modeling assumption. Interestingly, the non-tuned CFD model surpasses the performance of the calibrated conduction model for heat pipes operating under both conditions: with and without non-condensable gases. It's worth noting, however, that the CFD models entail significantly longer runtimes compared to the conduction models. Nevertheless, the insights garnered from the CFD model shed invaluable light on the intricate operational dynamics of heat pipes. Future work involves broadening the validation scope of these models and continuing their development to enhance their utility as robust tools for heat pipe design and operational support.

42 ENGINEERING↗
DOE OSTI2024

Dark Energy Survey Year 3 results: Simulation-based cosmological inference with wavelet harmonics, scattering transforms, and moments of weak lensing mass maps. Validation on simulations

Beyond-two-point statistics contain additional information on cosmological as well as astrophysical and observational (systematics) parameters. In this methodology paper we provide an end-to-end simulationbased analysis of a set of Gaussian and non-Gaussian weak lensing statistics using detailed mock catalogs of the Dark Energy Survey (DES). Here, we implement: 1) second and third moments; 2) wavelet phase harmonics (WPH); 3) the scattering transform (ST). Our analysis is fully based on simulations, it spans a space of seven $νw$CDM cosmological parameters, and it forward models the most relevant sources of systematics of the data (masks, noise variations, clustering of the sources, intrinsic alignments, and shear and redshift calibration). We implement a neural network compression of the summary statistics, and we estimate the parameter posteriors using a likelihood-free-inference approach. We validate the pipeline extensively, and we find that WPH exhibits the strongest performance when combined with second moments, followed by ST, and then by third moments. The combination of all the different statistics further enhances constraints with respect to second moments, up to 25 percent, 15 percent, and 90 percent for S 8 , Ω m , and the figure-of-merit FoM S8;Ωm , respectively. We further find that non-Gaussian statistics improve constraints on w and on the amplitude of intrinsic alignment with respect to second moments constraints. The methodological advances presented here are suitable for application to Stage IV surveys from Euclid, Rubin-LSST, and Roman with additional validation on mock catalogs for each survey. In a companion paper we present an application to DES Year 3 data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Equation of state and strength of diamond in high-pressure ramp loading

Diamond is used extensively as a component in high-energy-density experiments, but existing equation of state (EOS) models do not capture its observed response to dynamic loading. In particular, in contrast with first-principles theoretical models of equilibrium multiphase EOS, no solid-solid phase changes have been detected, and no general-purpose EOS models match the measured ambient isotherm. We have performed density functional theory (DFT) calculations of the diamond phase to ~10 TPa, well beyond its predicted range of thermodynamic stability, and used these results as the basis of a Mie-Grüneisen EOS. We also performed DFT calculations of the elastic moduli, and calibrated an algebraic elasticity model for use in simulations. We then estimated the flow stress of diamond by comparison with the stress-density relation measured experimentally in ramp-loading experiments. Furthermore, the resulting constitutive model allows us to place a constraint on the Taylor-Quinney factor (the fraction of plastic work converted to heat) from the observation that diamond does not melt on ramp compression.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Toward Complete Characterization: Prospects for Directly Imaging Transiting Exoplanets

High-contrast direct imaging of exoplanets can provide many important observables, including measurements of the orbit, spectra that probe the lower layers of the atmosphere, and phase variations of the planet, but cannot directly measure planet radius or mass. Our future understanding of directly imaged exoplanets will therefore rely on extrapolated models of planetary atmospheres and bulk composition, which need robust calibration. We estimate the population of extrasolar planets that could serve as calibrators for these models. Critically, this population of “standard planets” must be accessible to both direct imaging and the transit method, allowing for radius measurement. We show that the search volume of a direct imaging mission eventually overcomes the transit probability falloff with semimajor axis, so that as long as cold planets are not exceedingly rare, the population of transiting planets and directly imageable planets overlaps. Using current extrapolations of Kepler occurrence rates, we estimate that ∼8 standard planets could be characterized shortward of 800 nm with an ambitious future direct imaging mission like LUVOIR-A and several dozen could be detected at the V band. We show the design space that would expand the sample size and discuss the extent to which ground- and space-based surveys could detect this small but crucial population of planets.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Atomic oxygen density determination in the effluent of the COST reference source using in situ effective lifetime measurements in the presence of a liquid interface

Abstract Spatially resolved, absolute densities of atomic oxygen are measured for several helium-based admixtures in the effluent of the COST Reference Microplasma Jet using two-photon absorption laser induced fluorescence (TALIF). Admixtures investigated include a helium-only admixture, four helium/oxygen admixtures (0.1 % , 0.5 % , 0.6 % , and 1.0 % oxygen), and a helium/water admixture (2500 ppm water), chosen to coincide with previously published characterizations of plasma-treated liquid. The atomic oxygen TALIF signal is calibrated for density using the noble gas xenon, which possesses a very similar two-photon excitation and fluorescence scheme. Measurements are conducted for the jet operating in ambient air with both an open effluent and a liquid surface present, allowing for comparison with liquid phase measurements conducted under similar conditions. The presence of a water surface does not appear to alter the background chemistry in the effluent but reduces O densities close to the liquid interface when compared to a similar distance from the nozzle in an open effluent case. This may be the result of a reduction in flow velocity caused by the liquid obstructing the gas flow. Additionally, measurements near the liquid surface revealed a region of atomic oxygen well outside of where the core of the effluent impinges on the liquid. This is likely relevant for applications as it considerably expands the surface area subject to O absorption. Critically, in situ measurements of the effective lifetimes of the laser-excited 3p 3 P J state of atomic oxygen were recorded in the effluent by employing a picosecond (ps) laser and a nanosecond (ns) ICCD. By experimentally determining the contribution from collisional quenching via the in situ effective lifetime measurements, significant improvements in the accuracy of the atomic oxygen density calibration were made, with differences of approximately 30 % from existing methods of estimating quenching rates at atmospheric pressure. Finally, spatially resolved atomic oxygen densities allow for an investigation of O formation and extinction pathways in the effluent and a comparison between admixtures.

laser diagnostics↗
DOE OSTI2020

Cloud Shortwave Optical Properties

The data set consists of calibrated zenith shortwave spectral radiances (400-950 nm and 940-1665 nm) and cloud optical depth (COD) retrievals every 2 seconds. The field of view is 0.5 degree. Retrievals of cloud droplet effective radius and thermodynamic phase are currently experimental and done offline. Effective radius and phase are not in this data set.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Dark Energy Survey Year 3 results: Simulation-based cosmological inference with wavelet harmonics, scattering transforms, and moments of weak lensing mass maps. II. cosmological results

Here, we present a simulation-based cosmological analysis using a combination of Gaussian and non-Gaussian statistics of the weak lensing mass (convergence) maps from the first three years of the Dark Energy Survey. We implement the following: (1) second and third moments; (2) wavelet phase harmonics; (3) the scattering transform. Our analysis is fully based on simulations, spans a space of seven 𝑤 Cold Dark Matter (𝑤⁢ CDM) cosmological parameters, and forward models the most relevant sources of systematics inherent in the data: masks, noise variations, clustering of the sources, intrinsic alignments, and shear and redshift calibration. We implement a neural network compression of the summary statistics, and we estimate the parameter posteriors using a simulation-based inference approach. Including and combining different non-Gaussian statistics is a powerful tool that strongly improves constraints over Gaussian statistics (in our case, the second moments); in particular, the figure of merit (𝑆 8 , Ω m ) is improved by 70% (Λ ⁢CDM) and 90% (𝑤 ⁢CDM). When all the summary statistics are combined, we achieve a 2% constraint on the amplitude of fluctuations parameter 𝑆 8 ≡ 𝜎 8 ⁢(Ω m /0.3) 0.5 , obtaining 𝑆 8 = 0.794 ±0.017 (Λ⁢ CDM) and 𝑆 8 = 0.817 ±0.021 (𝑤 ⁢CDM), and a ∼10% constraint on Ω m , obtaining Ω m =0.259 ±0.025 (Λ ⁢CDM) and Ω m = 0.273 ±0.029 (𝑤⁢ CDM). In the context of the 𝑤⁢ CDM scenario, these statistics also strengthen the constraints on the parameter 𝑤, obtaining 𝑤 <−0.72. The constraints from different statistics are shown to be internally consistent (with a 𝑝-value>0.1 for all combinations of statistics examined). We compare our results to other weak lensing results from the first three years of the Dark Energy Survey data, finding good consistency; we also compare with results from external datasets, such as planck constraints from the cosmic microwave background, finding statistical agreement, with discrepancies no greater than <2.2⁢𝜎.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Remote sensing of Pu in uranyl nitrate crystals using reflectance spectroscopy and chemometrics

Remote quantification of Pu(VI) (0–5 mol%) co-crystallized with U in uranyl nitrate hexahydrate (UNH) crystals was achieved in a glove box using reflectance spectroscopy coupled with chemometric modeling. Reflectance spectra were also acquired for Pu(IV) and Np(VI) (0–5 mol%) crystallized with UNH; revealing spectral features consistent with their solution-phase analogs. Principal component analysis revealed Pu(IV/VI) and Np(VI) concentrations as the primary source of variation in the data, informing the development of a supervised partial least squares regression model for Pu(VI). The resulting calibration demonstrated robust performance, with replicate root mean square errors near 10% and quantifiable limits near 0.2 mol% Pu(VI) relative to U. The Pu(VI) remained stable in the crystalline UNH matrix for at least one week with minimal reduction to Pu(IV). Notably, Pu(VI) and Np(VI) incorporation in UNH quenched U(VI) fluorescence while Pu(IV) did not. This study presents a noninvasive, spectroscopic approach for solid-state Pu quantification, with direct implications for material accountability and nuclear nonproliferation monitoring.

Sadergaski, Luke R. [Oak Ridge National Laboratory↗
DOE OSTI2020

Thermochemical Property Measurements of FLiNaK and FLiBe in FY 2020

The technical bases and methods developed at Argonne to measure thermochemical properties of molten salt mixtures are summarized and results provided to show the precision achieved. These methods include measurements of phase transition temperatures and heat capacity at temperatures to approximately 700 °C for eutectic mixture of 46.5-11.5-42.0 mol% LiF-NaF-KF (FLiNAK) and 67-33 mol% LiF-BeF 2 (FLiBe). Details of procedures, calibrations and operation of instruments are discussed and results are compared with values available in the literature. Additional discussions address the sources of error and estimated uncertainties in the reported values.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Thermochemical Property Measurements of FLiNaK and FLiBe in FY 2020

The technical bases and methods developed at Argonne to measure thermochemical properties of molten salt mixtures are summarized and results provided to show the precision achieved. These methods include measurements of phase transition temperatures and heat capacity at temperatures to approximately 700°C for eutectic mixture of 46.5-11.5-42.0 mol% LiF-NaF-KF (FLiNaK) and 67-33 mol% LiF-BeF 2 (FLiBe). Details of procedures, calibrations and operation of instruments are discussed, and results are compared with values available in the literature. Additional discussions address the sources of error and estimated uncertainties in the reported values.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Integrated Computational Materials and Mechanical Modeling for Additive Manufacturing of Alloys with Graded Structure Used in Fossil Fuel Power Plants

Wire-arc additive manufacturing (WAAM) has demonstrated its unique capability of producing large-size alloy components with a significantly reduced fabrication time and enhanced geometry design freedom. In this project, the team has developed an ICME (Integrated Computational Materials Engineering) modeling framework, which supports the WAAM of the AUSC (Advanced Ultra-Supercritical) power plant components. The manufacturing design has been applied to Inconel 740H, steel P91, as well as the dissimilar alloy components between steel P91 and Inconel 740H. The ICME model framework is developed by considering two types of modeling. First, mechanistic modeling has been applied to control the printing quality and understand the sequence of the dissimilar printing of the wall structure. The following models have been included in the developed ICME framework: finite element thermal model, grain structure model, residual stress simulation, crystal plasticity model, CALPHAD-based precipitation kinetic model, phase stability prediction, thermal expansion predictive model, and heuristic creep model. Secondary, a physics-based machine learning model has also been developed based on the ICME model structure. The machine learning model development is based on the ICME model prediction with calibration of the experiments. In addition, the WAAM has been utilized as a high-throughput experimental tool rapidly generating a gradient of alloy composition to facilitate experimental database generation for process-structure-property relationships. Such a database directly supported the ICME-enhanced machine learning, which further assisted in intermediate composition block design between P91 and 740H. A high-throughput screening study of the oxidation resistance has been performed based on such high-throughput experimentation. Based on the computational design, several dissimilar alloy manufacturing with post-heat treatment have been performed with a comprehensive evaluation of mechanical performance, including hardness mapping, yield strength, creep resistance. In this project, the single component of P91 and 740H processed by WAAM after heat treatment designed by ICME has demonstrated higher performance in yield strength and creep resistance than the wrought materials. The P91 sample prepared by WAAM with ICME-designed heat treatment performs better than P92 in creep resistance. The designed graded alloy printing with intermediate block shows a promising performance that exceeds the traditional welding. Moreover, the current research indicates the high need for location-specific design analysis with uncertainty quantification, an important topic that deserves more dedicated research. The achievement of this project demonstrated the promising future of WAAM in structural alloy manufacturing for energy power plant development. Successful printing requires synergetic efforts made by manufacturing, mechanical, and materials sciences.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2025

Characterization of Gas-Phase Native(-like) Proteins Using Structures for Lossless Ion Manipulations

High-resolution mobility-based ion separations in Structures for Lossless Ion Manipulations (SLIM) have been useful for ion mobility separations for a variety of molecular classes in the gas phase. Here, in this study, we present multipass SLIM separations for gas-phase proteins in their near-native state exhibiting charge-state-dependent arrival time distributions using carbonic anhydrase (29 kDa), alcohol dehydrogenase (148 kDa), and apo-transferrin (79 kDa). The experimental CCS values were obtained from calibration curves for the arrival times of Agilent Tune Mix ions. For multipass separations, the ATDs were converted to CCS values by deconvoluting the multipass arrival times into accurate single-pass values amenable to the single-pass calibration curves. Mass spectra of carbonic anhydrase (CA) showed three different charge states (z = 9+ to 11+). Their corresponding mobility peaks were baseline-separated by using 8-m single-pass separations. When compared to the corresponding drift tube ion mobility (DTIMS) measurements, the CCS values obtained from DTIMS and SLIM were in agreement within experimental error. Single-pass analysis of alcohol dehydrogenase (ADH) exhibits three predominant charge states (z = 23+ to 25+) with mobility overlap between adjacent charge states. The mobility peak resolution for ADH improved with multipass separations (up to 24-m path length). In addition, CCS distributions obtained for charge states z = 16+ to 18+ of apo-transferrin reveal a transition from a compact unimodal form (z = 18+ and 19+) to broader multimodal CCS distributions for z = 16+. For apo-transferrin, 40-m multipass separations were performed allowing for complete isolation of the selected mobility range corresponding to z = 17+, leading to selective isolation of a narrow arrival time window. The extended mobility separations provided minimal alterations to the structure of the proteins, and the experimentally derived CCS values showed minimal change as a function of the separation time or number of passes. Mobility-based ion separations for native-like proteins, using SLIM, open opportunities for native-IMS applications as well as other manipulations enabled by SLIM-like mobility-selective isolation and collection.

charge state distribution↗
DOE OSTI2024

Data and Scripts associated with “Lambda-PFLOTRAN: Workflow for Incorporating Organic Matter Chemistry Informed by Ultra High Resolution Mass Spectrometry into Biogeochemical Modeling.”

This data package is associated with the publication “Lambda-PFLOTRAN: Workflow for Incorporating Organic Matter Chemistry Informed by Ultra High Resolution Mass Spectrometry into Biogeochemical Modeling” submitted to Geoscientific Model Development (Muller et al., 2024). In this manuscript, organic matter chemistry and thermodynamics are directly connected to reactive transport simulators through the newly developed Lambda-PFLOTRAN (Parallel Reactive Flow and Transport model) workflow tool that succinctly incorporates organic matter chemistry data generated from Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) into reaction networks to simulate aerobic respiration of the organic matter and the resulting biogeochemistry. Lambda-PFLOTRAN is a python-based workflow, executed through a Jupyter Notebook interface, that digests raw FTICR-MS data, develops a representative reaction network based on substrate-explicit thermodynamic modeling (also termed lambda modeling due to its key thermodynamic parameter λ used therein), and completes a biogeochemical simulation with the open source, reactive flow, and transport code PFLOTRAN. This data package contains Jupyter Notebook based workflows for two test cases for running biogeochemical simulations of organic matter oxidation identified by FTICR-MS. It contains four primary folders (workflow, data, src, and analysis), a file-level metadata file (Muller_2024_Lambda_PFLOTRAN_Manuscript_Data_Package_flmd.csv) that lists all the files contained in this data package with a short description of each, and a data dictionary (Muller_2024_Lambda_PFLOTRAN_Manuscript_Data_Package_dd.csv) file that describes the tabular column headers. The ‘workflow’ folder contains the Jupyter Notebook based workflows for running the lambda analysis, PFLOTRAN simulation, sensitivity analysis and parameter estimation. The ‘data’ folder contains the FTICR-MS data, initial conditions, and incubation data for test cases 1 and 2 in folders titled ‘WHONDRS’ and ‘Colloids’, respectively. The data folder also has a ‘Database’ folder containing a reaction network for bulk organic matter (assumed to be CH2O) and a general database for PFLOTRAN (hanford_rxn_network). The CH2O reaction network defines bulk organic matter oxidation. Biogeochemical simulations are completed for both the lambda binned organic matter and bulk organic matter reaction networks. The ‘hanford_rxn_network’ database includes information required for PFLTORAN simulations including ion size, molar mass, and charge of the aqueous species, gases, and minerals phases. The ‘src’ folder contains python source codes for performing lambda analysis, PFLOTRAN simulation, sensitivity analysis and parameter estimation. The ‘analysis’ folder contains outputs from the test cases 1 and 2 including lambda analysis, PFLOTRAN runs and the calibration results.

54 ENVIRONMENTAL SCIENCES↗