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DOE OSTI2024

Application of Modified Meshgraphnets for Subsurface Prediction during CO2 Sequestration

In the face of the increasingly dire consequences of anthropogenic climate change, capturing and storing carbon dioxide is paramount. However, several impediments exist to the safe and effective subsurface storage of CO2, such as cost of transport, identification of suitable sites for subsurface storage, and assessment of long-term risk from storage in subsurface aquifers. Accurate subsurface modeling is necessary to ensure that CO2 storage is both safe and effective. Still, such modeling has traditionally required either substantial time and computational power (numerical simulation) or a substantial amount of pre-existing data for training (machine learning models). Additionally, these models lack flexibility in dealing with both changes in discretization of the input data and generalizability beyond the data on which they are trained. In order to address these issues, this research applies graph neural networks (GNNs) to predict subsurface saturation and pressure during CO₂ injection in a model of the Illinois Basin-Decatur Project (IBDP). GNNs provide a flexible, intuitive method for representing and manipulating complex unstructured data, which is often found in many practical domain problems such as fluid flow and subsurface characterization. These unstructured grids are easily represented in GNNs by representing spatially-localized features such as permeability, porosity, saturation, and pressure as nodes in a graph and relationships between these properties as edges connecting these nodes. This research applies a specific GNN model called MeshGraphNets (MGN) to model the change in CO2 saturation and pressure over a 50-month time period (36 months of injection, 14 months post-injection). The MGN model leverages a message passing process that allows the network to learn both the spatial and temporal dynamics of this system simultaneously. Additionally, training on a limited dataset (64 realizations, 20 time points each) resulted in a high degree of accuracy in saturation prediction both within the same timeframe as the training (20 months, 0.039 average RMSE) and when projecting out to the end of injection (36 months, 0.053 average RMSE). Temporal predictions such as those generated by MGNs and other similar models are prone to accumulated error over time; in order to address this, a multi-step rollout (MSR) training process was applied to calculate training loss. This method mimics the forward prediction during inference by “rolling out” multiple time points in a single training step using the previous prediction as input to the MGN model. By calculating the loss several time steps forward from the current prediction, the model is forced to find a more stable state over time. Application of MSR to the MGN model resulted in an average 15% reduction in inference error over time during forward prediction. This study showcases the immense potential of GNNs as a game-changing methodology for predicting pressure and saturation evolution in CCS projects, ultimately paving the way for more sustainable and effective carbon storage solutions. Presentation prepared for the 2024 AiChE Annual Meeting, October 27 to November 1 2024, San Diego, CA.

Holcomb, Paul↗

DOE OSTI2020

The Influence of Aqueous Dispersivity on Transport of Radiological Material at LANL MDA G - 20450

Aqueous dispersivity is a phenomenon by which a solute moving in groundwater mixes with water that does not contain the solute and becomes diluted. Solutes take paths of varying lengths through pore networks or experience slower velocities due to interactions with pore walls. Aqueous dispersivity leads to breakthrough curves with earlier arrival than expected in purely advective systems and persistent 'tails,' or late-arriving, dilute concentrations of the solute. Dispersivity can be longitudinal (in the direction of flow) or transverse (orthogonal to flow). LANL has disposed of radioactive material at Material Disposal Area (MDA) G since the late 1950's. Most of the disposed materials at MDA G are low-level waste (LLW), but other types of radioactive wastes are disposed or stored at the site. For example, there is a collection of remote-handled transuranic waste (RH-TRU) waste in 33 shafts, which were intended to be stored retrievably. Aqueous-phase radionuclides included in models of contaminant transport at MDA G are subject to dispersive processes in porous media of the vadose zone and saturated zone. To model dispersivity at MDA G probabilistically, we created site-specific distributions of aqueous dispersivity. First, we performed a comprehensive review of peer-reviewed publications, reports from other performance assessments of MDA G, and documentation from sites that were considered similar based on expert opinion, such as Yucca Mountain. Data were included from a wide range of sources, so that distributions developed based on the data reflect the current state of knowledge in properties of the subsurface environment. Data were grouped based on value type (e.g., determined via experiment or used in a different model), rock type, zone type (saturated or unsaturated), and site, and were weighted in the distributions according to their relevance to the site and zone type. We combined Monte Carlo simulation and bootstrapping techniques to produce approximate distributions of mean aqueous dispersivity. Distributions of dispersivity for saturated and unsaturated zone transport are differentiated by data weight and the length scales over which transport occurs. We find that underestimating or disregarding transverse dispersivity may lead to overstating simulated well capture in the saturated zone at MDA G. Neglecting transverse dispersivity is a common assumption due in part to use of one-dimensional transport models that do not consider solute spreading orthogonal to flow. Also, we find that variability in longitudinal dispersivity is associated with substantial travel time alterations in the MDA G unsaturated zone and in simulated contaminant breakthrough times at a downstream observation plane in the MDA G saturated zone. Finally, at large scales (>1000 m), a linear trend between the dispersivity coefficient and length over which transport occurs may overestimate the dispersivity coefficient. Future modeling work with application to solute spreading could include interacting advective and diffusive zones in the highly fractured basalt below MDA G. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

Enhancing predictive understanding and accuracy in geological carbon dioxide storage monitoring: Simulation and history matching of tracer transport dynamics

Co-injection of conservative tracers with carbon dioxide (CO 2 ) is a viable tool for monitoring subsurface processes during geological CO 2 storage (GCS). This research investigates the simulation and history-matching of a gas tracer (sulfur hexafluoride, SF 6 ) during CO 2 flooding, employing a core flooding result in Berea sandstone. Four extensively used saturation functions are assessed for their efficacy in history matching of CO 2 /SF 6 injection at the core scale. The history-matching process incorporates particle swarm optimization (PSO) to fine-tune constitutive relationships parameters. Next, employing transport models at the aquifer scale, we interrogate the impact on tracer transport and mixing of saturation function uncertainties, arising from the non-uniqueness of constitutive relationships parameters and saturation function types. To assess the effects of geological heterogeneity on behavior of tracer breakthrough curves (BTCs), we employ two normalized parameters assessing the degree of mixing and SF 6 breakthrough time. The aquifer-scale investigation encompasses both homogeneous and heterogeneous systems with and without capillary heterogeneity effects. Our findings underscore the critical importance of addressing saturation function uncertainties, emphasizing the significance of auxiliary experiments and innovative methodologies to enhance predictive accuracy. The findings highlight significant disparities in arrival times, BTC peaks, tails, and mixing levels, even under optimal conditions. Heterogeneity, with or without capillary heterogeneity, plays a crucial role in shaping BTC variations, resulting in accelerated SF 6 breakthrough times and reduced BTC peaks. Evaluation of monitoring points distant from the injector reveals a dampening effect on the SF6 BTC peak, particularly in heterogeneous systems with capillary heterogeneity, where the peak is halved. These insights underscore the challenges associated with tracer monitoring and the necessity for enhanced methodologies to improve predictive accuracy in subsurface processes during GCS.

58 GEOSCIENCES↗

DOE OSTI2020

Catalytic consequences of hydrogen addition events and solvent-adsorbate interactions during guaiacol-H 2 reactions at the H 2 O-Ru(0 0 0 1) interface

Catalytic reactions of biomass-derived phenolics and H 2 occur on transition metal surfaces via competitive C–O cleavage and ring saturation pathways, with both requiring multiple hydrogen addition events before forming their respective rate limiting transition states. These events are markedly affected by solvent chemical identity, with polar protic solvents ionizing hydrogen adatoms (H*) to interfacial protons (H + ) and opening up new catalytic routes. Here, we establish the reaction coordinate space for guaiacol-H 2 reactions on Ru(0 0 0 1) using density functional theory and describe the atomic-scale effect of a polar protic solvent, H 2 O. Coupled H + and H* attack leads to quasi-equilibrated enol and keto intermediates as the precursors for C–O cleavage and ring saturation, respectively. For C–O cleavage, H 2 O solvent enables a lower energy pathway via concomitant transfer of the hydroxyl H + to the methoxy oxygen during C–OCH 3 cleavage, forming a charge separated [Ru(s)–(C 6 H 5 O – )…(H + )…OCH 3 ] transition state and reducing the barrier by up to 0.8 eV as compared to unassisted C–OCH 3 cleavage. For ring saturation, H* attack onto an unsaturated meta carbon is rate limiting with no direct solvent participation, suggesting that protic polar solvents selectively promote the C–O cleavage pathway. Taken together, we show that activating guaiacol for either C–O bond cleavage or ring saturation product formation depends on the reactive hydrogen identity (H* or H + ), enol/keto isomerization equilibrium, and accessibility of the proton assisted Car–OCH 3 cleavage transition state. Here, all such factors are tunable via changes to the solvent or metal identity.

09 BIOMASS FUELS↗

DOE OSTI2023

A hydrogeophysical framework to assess infiltration during a simulated ecosystem-scale flooding experiment

This study presents a framework to quantify changes in soil saturation in response to flooding caused by extreme hydrologic perturbation on coastal ecosystems at the interfaces and transition between terrestrial and aquatic systems. Subsurface heterogeneity limits the use of in situ measurements to quantify subsurface flow during flooding due to the spatial discontinuity in the measured data. While geophysical methods, including time-lapse electrical resistivity imaging (ERI), are increasingly used to monitor soil hydrological processes, their abilities to parameterize flow models have been underutilized. This study combines background ERI, ground penetrating radar (GPR), time-lapse ERI, soil characterization, and a numerical flow model developed using an Advanced Terrestrial Simulator (ATS) code to quantify the infiltration pathway and describe the hydrological dynamics during a simulated flooding experiment. We assessed the use of two conceptual models developed using [1] ERI and GPR data that described the stratigraphic distribution, and time-lapse ERI that mapped permeability contrast, and [2] information from a national soil database for capturing changes in saturation. Combining the ERI and GPR results with soil core data revealed the stratigraphic heterogeneity at the site with a silty clay layer from 1 to 2 m between an overlying loamy topsoil and an underlying saturated silty sand. This silty clay layer could restrict deep infiltration. The time-lapse ERI showed up to a 35% decrease in resistivity, which correlated with soil moisture data (R 2 value > 0.53) and revealed preferential infiltration zones used to inform the flow model. Numerical simulation results from both the geophysics- and soil database-informed models quantified changes in soil saturation with calculated soil moistures that agreed with field data. The geophysics-informed model captured more of the system’s variability, reflective of shallow subsurface heterogeneities. The framework presented will serve as a precursor for a robust ecohydrological model that can describe the impacts of extreme events induced by climate change on coastal ecosystems.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

The quantum evolutions of the diffractive transverse-momentum dependent gluon distribution

Using the Colour Glass Condensate description of electron-nucleus collisions at high energy, we study the diffractive production of a pair of jets with transverse momenta much larger than the nuclear saturation momentum Q s . At leading order in the QCD coupling, the di-jet cross-section exhibits transverse-momentum dependent (TMD) factorisation, with a gluon diffractive TMD distribution (DTMD) which is controlled by gluon saturation and describes the transverse-momentum imbalance between the produced jets. The next-to-leading corrections generate the various quantum evolutions of the diffractive gluon distribution. We focus on the Collins-Soper-Sterman (CSS) evolution which describes the change in the gluon DTMD when increasing the “hard scale” (the typical transverse momentum of the di-jets). We consider two different representations for this equation, one in transverse-momentum space, the other one in transverse-coordinate space. They are not fully equivalent with each other (despite being related by a Fourier transform) because of the respective boundary conditions. These conditions encode the essential physics of gluon saturation together with the effects of two other types of quantum evolution: the BK/JIMWLK evolution over the rapidity gap (“inside the Pomeron”) and the DGLAP evolution outside the rapidity gap (“within the diffractive system”). We demonstrate that, due to gluon saturation, one can compute both the boundary conditions and the CSS solutions mostly from first principles, without the need for a non-perturbative Sudakov. We numerically find a good agreement between the CSS solutions in the two aforementioned representations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

The solubility of titanite in silicate melt determined from growth and dissolution experiments

The solubility of titanite (CaTiSiO 5 ) in Si-rich melts was measured experimentally through growth experiments at 800–1000 °C, 0.5–1.0 GPa, log fO 2 ~ CCO–0.8, t = 72–168 h, and H 2 O = 0 to 4 wt.%, and in dissolution experiments at 925–1300 °C, 0.8 GPa, t = 18–118 h, and H 2 O = 1–10 wt.% in a piston-cylinder apparatus. Run product glasses in growth experiments were homogeneous, and iron loss suppressed ilmenite crystallization. Saturation concentrations in dissolution experiments were estimated by fitting measured diffusion profiles. Titanite solubility increases with increasing temperature and melt composition parameter $M = {\text{ molar }}\left( {{\text{Na }} + {\text{ K }} + {\text{ 2Ca}}} \right)/\left( {{\text{Al }} \times {\text{ Si}}} \right)$ . Multiple linear regression of glass composition data from growth and dissolution experiments ( n = 29) plus 39 experiments from the LEPR database (Hirschmann et al. 2008 ) yielded the titanite solubility equation (adj. r 2 = 0.95): $\left( {TiO_{2} } \right)^{melt} \left( {wt.\% } \right) = 0.978 \times M + 0.0048 \times T\left( K \right){-}5.90$ . This model correctly predicted undersaturation in 95% of 2344 experiments from the LEPR database that did not have titanite or rutile. Application to natural rocks yields saturation temperatures that are similar to independent temperature estimates. Finally, this equation should be useful for constraining the temperatures of titanite-saturated melts, for determining whether titanite saturation in magmatic source regions is likely, and for determining when titanite can crystallize and begin to exert an influence on melt geochemistry.

58 GEOSCIENCES↗

DOE OSTI2023

Water-Weakening and Time-Dependent Deformation of Organic-Rich Chalks

Abstract The Ghareb Formation is a shallowly buried porous chalk in southern Israel that is being considered as a host rock for a geologic nuclear waste repository. Setup and operation of a repository will induce significant mechanical, hydrological and chemical perturbations in the Ghareb. Developing a secure repository requires careful characterization of the rock behavior to different loads. To characterize hydromechanical behavior of the Ghareb, several short- and long-term deformation experiments were conducted. Hydrostatic loading tests were conducted both dry and water-saturated, using different setups to measure elastic properties, time-dependent behavior, and permeability. A set of triaxial tests were conducted to measure the elastic properties and rock strength under differential loading at dry and water-saturated conditions. The hydrostatic tests showed the Ghareb began to deform inelastically around 12–15 MPa, a relatively low effective pressure. Long-term permeability measurements demonstrated that permeability declined with increasing effective pressure and was permanently reduced by ~ 1 order of magnitude after unloading pressure. Triaxial tests showed that water saturation significantly degrades the rock properties of the Ghareb, indicating water-weakening is a significant risk during repository operation. Time-dependent deformation is observed during hold periods of both the hydrostatic and triaxial tests, with deformation being primarily visco-plastic. The rate of deformation and permeability loss is strongly controlled by the effective pressure as well. Additionally, during holds of both hydrostatic and triaxial tests, it is observed that when water-saturated, radial strain surpassed axial strain when above effective pressures of 13–20 MPa. Thus, deformation anisotropy may occur in situ during operations even if the stress conditions are hydrostatic when above this pressure range.

58 GEOSCIENCES↗

DOE OSTI2022

The role of microstructural evolution during spark plasma sintering on the soft magnetic and electronic properties of a CoFe–Al2O3 soft magnetic composite

Abstract For transformers and inductors to meet the world’s growing demand for electrical power, more efficient soft magnetic materials with high saturation magnetic polarization and high electrical resistivity are needed. This work aimed at the development of a soft magnetic composite synthesized via spark plasma sintering with both high saturation magnetic polarization and high electrical resistivity for efficient soft magnetic cores. CoFe powder particles coated with an insulating layer of Al 2 O 3 were used as feedstock material to improve the electrical resistivity while retaining high saturation magnetic polarization. By maintaining a continuous non-magnetic Al 2 O 3 phase throughout the material, both a high saturation magnetic polarization, above 1.5 T, and high electrical resistivity, above 100 μΩ·m, were achieved. Through microstructural characterization of samples consolidated at various temperatures, the role of microstructural evolution on the magnetic and electronic properties of the composite was elucidated. Upon consolidation at relatively high temperature, the CoFe was to found plastically deform and flow into the Al 2 O 3 phase at the particle boundaries and this phenomenon was attributed to low resistivity in the composite. In contrast, at lower consolidation temperatures, perforation of the Al 2 O 3 phase was not observed and a high electrical resistivity was achieved, while maintaining a high magnetic polarization, ideal for more efficient soft magnetic materials for transformers and inductors.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Optimal Wetting Angles in Lattice Boltzmann Simulations of Viscous Fingering

We conduct pore-scale simulations of two-phase flow using the 2D Rothman–Keller colour gradient lattice Boltzmann method to study the effect of wettability on saturation at breakthrough (sweep) when the injected fluid first passes through the right boundary of the model. We performed a suite of 189 simulations in which a “red” fluid is injected at the left side of a 2D porous model that is initially saturated with a “blue” fluid spanning viscosity ratios M=ν r /ν b ∈[0.001,100] and wetting angles θ w ∈[0°,180°]. As expected, at low-viscosity ratios M=ν r /ν b $\ll$1 we observe viscous fingering in which narrow tendrils of the red fluid span the model, and for high-viscosity ratios M$\gg$1, we observe stable displacement. The viscous finger morphology is affected by the wetting angle with a tendency for more rounded fingers when the injected fluid is wetting. However, rather than the expected result of increased saturation with increasing wettability, we observe a complex saturation landscape at breakthrough as a function of viscosity ratio and wetting angle that contains hills and valleys with specific wetting angles at given viscosity ratios that maximize sweep. This unexpected result that sweep does not necessarily increase with wettability has major implications to enhanced oil recovery and suggests that the dynamics of multiphase flow in porous media has a complex relationship with the geometry of the medium and the hydrodynamical parameters.

Engineering↗

DOE OSTI2026

Oil in Alaska North Slope Gas Hydrate Reservoir: Micro-CT and Flow Simulation Insights into Permeability

Gas hydrate-bearing sands on the Alaska North Slope (ANS) host minor volumes of crude oil whose impact on formation permeability has never been quantified relative to a gas hydrate reservoir system. Here, we combine in situ pressure-core microcomputed-tomography (μ-CT), thermogravimetric analysis (TGA), gas-chromatography–mass-spectrometry (GC–MS), scanning-electron microscopy coupled with energy-dispersive spectroscopy (SEM-EDS), and Stokes-flow simulation to (i) quantify oil saturation, (ii) infer its source, and (iii) evaluate its influence on permeability after gas-hydrate dissociation. μ-CT and SEM-EDS imaging identify the host sediment as silty, with some grain-coating clay present. Eight representative 3003-voxel subvolumes extracted from a preserved pressure core (Core 15P-3c, from the B1 sand (unit B), HYDRATE 02 Geo Data Well (GDW), 886.96–887.29 m measured depth, MD) exhibit porosities of 0.34–0.37 and an average oil saturation of 0.09 ± 0.03, in comparison to an independent TGA-based estimate of 0.16. GC-MS fingerprints obtained from an adjacent depressurized core (Core 17P-1, 891.37–891.44 m MD), together with oil pore habit revealed by μ-CT, suggest that the oil is partly native but also includes contributions from mineral oil-based drilling fluid contamination. Further analysis of oil–porewater interactions and flushing tests confirms that native oil saturation in the analyzed samples ranges from 0.04 to 0.08 with an average of approximately 0.06, and the oil is highly immobile. Flow simulations demonstrate that the native oil saturation of ≈0.06 reduces permeability by approximately 50% due to both pore blockage and increased flow-path tortuosity. These findings reveal the potential presence of native oil within the ANS gas hydrate reservoir and suggest that future simulation models may need to account for its impact on permeability to improve long-term performance predictions of gas and water production.

02 PETROLEUM↗

DOE OSTI2022

Hydrobiological Mechanism Controlling the Synergistic Effects of Unsaturated Flow and Soil Organic Matter on the Degradation of Emerging Organic Contaminants in Soils

We report hydrology is a key factor influencing microbial degradation of emerging organic contaminants (EOCs) in soils, but the underlying mechanisms are not clear. In this study, biotic and abiotic column experiments were performed to investigate the removal and degradation of five EOCs in soils with different soil organic matter (SOM) contents under saturated and unsaturated flow conditions. In biotic experiments, 54–90% of bisphenol A (BPA) and 9–22% of ibuprofen (IBU) were removed from the aqueous phase of saturated columns due to adsorption and biodegradation. The biodegradation removed 26–65% of BPA and 1–22% of IBU. Decreasing soil pore water saturation from 100 to 80% increased BPA removal to 97–100% and IBU removal to 42–43% due to increased biodegradation (67–81% for BPA and 36–39% for IBU). No significant removal of BPA and IBU was observed in SOM-removed soils under saturated and unsaturated flow conditions. The desaturation did not influence sorptive losses of BPA (< 27%) and IBU (< 7%), suggesting their negligible adsorption at air–water interfaces but increased biodegradation of BPA and IBU sorbed at SOM–water interfaces. The study shows that soil drying and SOM can synergistically degrade BPA and IBU but have no effect on recalcitrant carbamazepine, tetracycline, and ciprofloxacin.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Anthraquinone Flow Battery Reactants with Nonhydrolyzable Water-Solubilizing Chains Introduced via a Generic Cross-Coupling Method

Water-soluble anthraquinones (AQs) hold great promise serving as redox-active species in aqueous organic flow batteries. Systematic investigations into how the properties of redox molecules depend on the water-solubilizing groups (WSGs) and the way in which they are bound to the redox core are, however, still lacking. We introduce WSGs linked to anthraquinone by C=C bonds via a cross-coupling reaction and convert C=C to C–C bonds through hydrogenation. The anthraquinone and the WSGs are connected via (un)branched chains with (un)saturated bonds. We investigate the influence of chains and ionic ending groups on the redox potentials of the molecules and identify three important trends: (1) The electron-withdrawing ending groups can affect the redox potentials of AQs with two unsaturated hydrocarbons on the chains through π-conjugation. (2) For chains with two (un)saturated straight hydrocarbons, WSGs increase the redox potentials of the AQs in the order PO 3 2– < CO 2 – < SO 3 – . (3) AQs with (un)saturated chains at high pH possess desirably low redox potentials, high solubilities, and high stability. Disproportionation leads to the formation of anthrone, which can be regenerated to anthraquinone. Tautomerization results in the saturation of alkene chains, stabilizing the structure. Here, we utilize these observations to identify a potentially low-cost and long-lifetime negative electrolyte that demonstrates a temporal fade rate as low as 0.0128%/day when paired with a potassium ferrocyanide positive electrolyte.

25 ENERGY STORAGE↗

DOE OSTI2026

Integration of the Biot–Gassmann Fluid Substitution Method and Machine Learning-Based Velocity–Stress Relationship for Estimating In Situ Stresses

Recent advancements have shown that in situ stresses can be reliably estimated through an integrated machine/deep learning (ML/DL)-based framework, which relies on models trained and validated using true triaxial ultrasonic velocity (TUV) experimental data that involve measurements of ultrasonic velocity in saturated rocks under varying stress configurations. However, when the goal is to interpret lower frequency measurements, it may be more appropriate to run experiments on dry rocks and then obtain Biot–Gassmann-derived equivalent saturated velocities (low-frequency approximation) and employ these quantities for training ML/DL models to predict in situ stress. Whether the dispersion effect of frequency on the velocity–stress relationship substantially impacts in situ stress prediction is an important and unresolved question. This work presents an enhancement of ML/DL-based workflow by training and implementing ML/DL models using equivalent saturated acoustic velocities (low-frequency) obtained by applying Biot–Gassmann fluid substitution on the ultrasonic velocities of dry cores. The models were trained on TUV data sets derived from three subsurface cores extracted from the geothermal well 16B(78)-32 at the Utah FORGE site. Each core was subjected to 75 unique stress configurations for velocity measurement in the dry state. The ML/DL trained on the TUV data set with equivalent saturated velocities demonstrated promising performance to predict in situ stress in subsurface geological rocks using velocity–stress relationships with R 2 of 0.86, 0.971, and 0.975 and root mean squared error (RMSE) of 2.59, 1.92, and 1.80 for validation/testing phases of vertical, minimum horizontal, and maximum horizontal stress models, respectively. Additionally, interpretation and explanation by Shapley additive explanations (SHAP) analysis further improved scientific validation and model reliability for estimating in situ stresses.

colloids↗

DOE OSTI2024

Impacts of Topography‐Driven Water Redistribution on Terrestrial Water Storage Change in California Through Ecosystem Responses

Abstract Lateral subsurface flow plays an essential role in sustaining the terrestrial ecosystem, but it is not explicitly represented in most Earth System Models. In this study, we implemented an explicit lateral saturated flow model into the E3SM land model (ELM). The model explicitly describes lateral flow in the saturated zone by representing, for each model grid, an idealized hillslope consisting of five hydrologically connected soil columns. We conducted three model experiments driven by 0.125° atmospheric forcing data during 1980–2015 over California using models of the default ELM, a modified version of ELM to enhance infiltration, and the model with the lateral saturated flow model. The simulated runoff, evapotranspiration, and terrestrial water storage anomaly (TWSA) from the three simulations were evaluated against available observations, and the model explicitly representing lateral flow performs best. The new model produces greater gridcell‐averaged evapotranspiration especially over the mountainous regions with moderate relief and seasonally dry climates. Most importantly, it improves the modeled seasonal variations, interannual variabilities, and the recent decadal decline of TWSA. Many of these improvements can be attributed to the enhanced ecosystem resilience to droughts as demonstrated by transpiration increases caused by lateral flow. Model sensitivity experiments suggest that subsurface runoff is most sensitive to the ratio between horizontal and vertical saturated hydraulic conductivity, followed by hillslope planforms (convergent, divergent, and uniform), number of columns, and lower boundary conditions. Future work should effectively characterize hillslopes in global models and explore the long‐term influences of lateral water movement on modeled biogeochemical cycle.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Microbial polyphenol metabolism is part of the thawing permafrost carbon cycle

Abstract With rising global temperatures, permafrost carbon stores are vulnerable to microbial degradation. The enzyme latch theory states that polyphenols should accumulate in saturated peatlands due to diminished phenol oxidase activity, inhibiting resident microbes and promoting carbon stabilization. Pairing microbiome and geochemical measurements along a permafrost thaw-induced saturation gradient in Stordalen Mire, a model Arctic peatland, we confirmed a negative relationship between phenol oxidase expression and saturation but failed to support other trends predicted by the enzyme latch. To inventory alternative polyphenol removal strategies, we built CAMPER, a gene annotation tool leveraging polyphenol enzyme knowledge gleaned across microbial ecosystems. Applying CAMPER to genome-resolved metatranscriptomes, we identified genes for diverse polyphenol-active enzymes expressed by various microbial lineages under a range of redox conditions. This shifts the paradigm that polyphenols stabilize carbon in saturated soils and highlights the need to consider both oxic and anoxic polyphenol metabolisms to understand carbon cycling in changing ecosystems.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

A Novel Relative Permeability Model for Gas and Water Flow in Hydrate-Bearing Sediments With Laboratory and Field-Scale Application

In a producing gas hydrate reservoir the effective porosity available for fluid flow constantly changes with dissociation of gas hydrate. Therefore, accurate prediction of relative permeability using legacy models (e.g. Brooks-Corey (B-C), van Genuchten, etc.) that were developed for conventional oil and gas reservoirs would require empirical parameters to be calibrated at various S h over its range of variation, but such calibrations are precluded because of lack of experimental relative permeability data. This study proposes a new relative permeability model for gas hydrate-bearing media that is a function of maximum capillary pressure, capillary entry pressure, pore size distribution index, residual saturations, hydrate saturation, and four other constants. The three novel features of the proposed model are: (i) requires fitting its six empirical parameters only once using experimental data from any single S h , and the same set of empirical parameters predict relative permeability at all S h , (ii) includes the effect of capillarity, and (iii) includes the effect of pore-size distribution. From practical standpoint, the model can be used to simulate multiphase flow in gas hydrate-bearing sediments where the proposed relative permeability can account for the evolving hydrate saturation. The proposed model is implemented in a numerical simulator and the wall time required to perform simulations using the proposed model is shown to be similar to the time it takes to run same simulations with the B-C model. The proposed model is a step forward towards achieving the goal of physically accurate modeling of multiphase flow for gas hydrate-bearing sediments that accounts for the effect of gas hydrate saturation change on relative permeability.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

A highly efficient uranium grabber derived from acrylic fiber for extracting uranium from seawater

Acrylic fiber can be chemically converted to an am- idoxime and carboxylate containing chelating adsorbent for extraction of uranium from seawater. At an optimized ratio of amidoxime:carboxylate, the chelating fiber in real seawater shows a higher uranium, shorter saturation time and lower vanadium adsorption capacity relative to similar high-surface area chelating fibers developed recently using a radiation-induced grafting method. This simple and low-cost synthesis method can be scaled up to mass produce the chelating fiber for recovering metals from aquatic environments including production of uranium from seawater.

Pan, H B.↗