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DOE OSTI2024

Advancing quantitative models of soil microbiology, ecology, and biochemistry

Rapid advances in soil biology are increasingly reflected in mathematical models. From molecular to global scales, models contribute to fundamental understanding and prediction of critical soil processes, such as carbon sequestration. Recent models explicitly incorporate microbial control over soil carbon and nutrient cycling, an approach that offers greater biological realism but raises new challenges in model parameterization and stability. Although they have proliferated at community and ecosystem scales, microbial-explicit models have yet to be incorporated into most Earth system models. Applying soil models across scales requires integration with data to support parameterization and validation using approaches such as Bayesian data assimilation. In conclusion, to catalyze future progress, we recommend breaking down barriers between modeling and empirical disciplines while broadening access to the computational infrastructure that supports soil biological modeling.

Xie, Wally↗

DOE OSTI2021

Bed form-induced hyporheic exchange and geochemical hotspots

Small-scale bed form topographies control hyporheic exchange and biogeochemical processes within aquatic sediments, which ultimately affect water quality and nutrient cycling at the watershed scale. The impact of three-dimensional and small-scale bed form topographies on hyporheic exchange and solute mixing is investigated in the present work. The effect of bed form morphologies on the development of zones of enhanced reaction rates (i.e., hotspots) is also studied. A computational fluid dynamics model to simulate river flow over bed forms is combined with a subsurface flow and multicomponent reactive solute transport model. A wide variety of bed form topographies are generated using geometric models by varying parameters controlling curvature as well as bed form wavelength and amplitude. The results in this research suggest that out-of-phase bed forms generate more complex hyporheic flow patterns which reduce the efficiency of solute transformations. Higher phase shifts in bed form shapes result in overall higher average velocity, larger zones of enhanced pressure and reaction rates, and higher amounts of solute exchange. Moreover, the bed form shapes control the reaction process for a wide range of sediment conductivities. Here this study advances the understanding of the effects of complex and small scale morphological features on hyporheic exchange processes including the rate and spatio-temporal distribution of reaction hotspots.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Site-specific field management adaptation is key to feeding the world in the 21st century

Rapid climate change and growing population threaten global food security across the globe. Several studies have proposed early planting, increased irrigation, and increased fertilizer applications as climate adaptation strategies, yet none have considered combined and site-specific field management strategies as a comprehensive solution. Here, we analyzed non-irrigated wheat yield responses to climate change and field management adaptation using a mechanistic crop model evaluated against observed global non-irrigated wheat-yield over 3-year intervals spanning 13 years at 3749 sites (RMSE = 36 gC m -2 ). Early planting with later-maturing varieties provided the most benefit to future yields among the proposed field management adaptation strategies. Improved water use efficiency from increased CO 2 led to relatively low benefits of additional irrigation. Here we estimated that spatially heterogeneous adaption strategies had the potential to improve global wheat yields by 91% by 2100 compared to the present day. The yield improvements from combined field adaptation strategies were larger than the sum of improvements from the individual strategies. These synergistic benefits were shown to result from complementary processes regulating nutrient and water uptake, physiological tolerance to heat stress, and internal carbon and nutrient cycling.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Direct root contact among neighboring plants influences activity of soil extracellular enzymes

Composition and diversity of vegetation systems can influence soil microbial activity and extracellular enzyme (EE) dynamics, which are crucial for soil carbon (C) accrual and nutrient cycling. Yet, the impact of plant interactions and competition on EE activities remains a notable knowledge gap. This study examines how direct root contact and neighboring plant identity affect the activity and spatial distribution of four key soil EEs: β-glucosidase (BGlu), chitinase, acid phosphatase (AcidP), and alkaline phosphatase (AlkP). Using three-compartment rhizoboxes with switchgrass (Panicum virgatum L.) grown alongside bush clover (Lespedeza capitata Michx.), and black-eyed Susan (Rudbeckia hirta L.), we assessed enzyme activities using zymography under conditions that either allowed or restricted direct root contact by root barriers. Results show that root proliferation and species interactions significantly influenced EE activity. While BGlu and AcidP activities were strongly correlated with root biomass, AlkP activity was consistently higher in the absence of root barriers, indicating a pronounced microbial response to plant interactions via direct/close root contacts. Additionally, soil phosphorus availability modulated enzyme activity, with higher phosphatase activities in low-P soils. Furthermore, these findings highlight the importance of root-root interactions and plant species composition in shaping soil biochemical processes.

enyzme activity↗

DOE OSTI2022

Probing the initial stages of iron surface corrosion: Effect of O 2 and H 2 O on surface carbonation

Iron plays a vital role in natural processes such as water, mineral, iron, and nutrient cycles. Iron undergoes reduction-oxidation and catalytic reactions to produce various corrosion films depending on its chemical environment. Near ambient pressure X-ray photoelectron spectroscopy, polarized modulated infrared reflection absorption spectroscopy, and Auger electron spectroscopy were used to study the key reactants, from O 2 (g), H 2 O vapor, Na + and Cl – on the initial stages of iron surface corrosion. Here, with increasing the ratio of O 2 and H 2 O, surface hydrocarbons were shown to oxidize into carbonates, while the Cl – was found to migrate into the interface. The effect of each individual reactant was measured separately and water was shown to have a first order rate dependence on the carbonate growth at low pressures, with little dependence for O 2 . Near ambient pressures, both H 2 O and O 2 were found to increase the carbonate growth, which was estimated using the Langmuir isotherm model, yielding Gibbs energies between –9.8 to –8.5 kJ/mol. A mechanism is suggested to explain the oxidation is catalyzed by NaCl on iron surfaces and the adventitious hydrocarbons served as the source for surface carbonation. These findings have implications for understanding other surface catalytic and redox interface chemistry in complex environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Organic matter sulfurization and organic carbon burial in the Mesoproterozoic

Throughout the Proterozoic Era, sedimentary organic carbon burial helped set the pace of global oxygenation and acted as a major modulator of atmospheric CO 2 and climate. Although Proterozoic rocks generally contain low concentrations of organic matter (OM), there are key exceptions to this rule, including the relatively OM-rich Arctic Bay shales from Baffin Island, Canada (Bylot Supergroup, Borden Basin, ~1.05 Ga). The mechanisms driving elevated OM concentrations in these and other Proterozoic shales remain poorly understood. In the Mesozoic and Cenozoic, organic matter sulfurization can be a major driver of enhanced OM burial across a range of redox conditions comparable to those inferred for many Proterozoic environments. Therefore, in this study, we evaluate the role of sulfurization in driving OM preservation in the Mesoproterozoic Borden Basin and discuss its relevance to Proterozoic systems in general. We present the first evidence for syngenetic-to-early-diagenetic OM sulfurization in a Proterozoic basin, which begins to fill a several-billion-year gap in our record of organic S across Earth history. We find that OM sulfurization was particularly extensive in shales from a relatively shallow-water section (Alpha River) but less extensive in shales deposited in deeper water (Shale Valley), which is consistent with models that infer sulfidic ‘wedges’ or O 2 -minimum-zone-type structures on shelf margins at least intermittently at this time. At the shallower site, organic S and pyrite are similarly 34 S-depleted and thus likely formed at roughly the same time near the sediment–water interface under conditions previously interpreted to have been ferruginous to intermittently sulfidic. In contrast, at the deeper-water site, large S-isotope differences between pyrite and organic S along with low apparent OM sulfurization intensities indicate that pyrite formation was favored over OM sulfurization during early sedimentation under variable but primarily ferruginous conditions. Although Mesoproterozoic biomass can be substantially sulfurized, indicators of sulfurization intensity are not correlated with OM concentrations, and therefore sulfurization does not appear to have been the primary driver of enhanced OM concentrations in Arctic Bay Formation shales. The link between sulfurization and total OM preservation may have been modulated during the deposition of Arctic Bay Formation shales by differences in iron availability, nutrient cycling, and particle dynamics in the Mesoproterozoic.

58 GEOSCIENCES↗

DOE OSTI2023

Influence of clay mineral weathering on green rust formation at iron-reducing conditions

Green rusts (GR) are important drivers for trace metal and nutrient cycling in suboxic environments. We investigated whether green rusts would incorporate aluminum (Al) or other elements from naturally-formed clay minerals containing easily-weatherable clay minerals (e.g. mica, interlayered clays). We isolated the clay minerals from a Matapeake silt loam soil by removal of silt and sand, organic matter, and reducible oxides to study mechanisms of interaction between Fe(II) and soil-sourced clay minerals. We conducted batch Fe(II) sorption experiments at multiple near-neutral pHs (6.5–7.5) and reaction times (2h–365 days). Mineral transformations were characterized by selective extractions, X-ray diffraction (XRD), and Fe X-ray absorption spectroscopy (XAS) analyzed by shell-fitting and linear combination fitting (LCF) with natural and synthetic standards. Clay mineral fraction contained a mixture of quartz, kaolinite, interlayered vermiculite, mica, and chlorite with significant structural Fe (2.6% wt). Uptake of Fe(II) increased with pH and kinetics were rapid until 5 days, followed by slow continuous Fe(II) uptake. Citrate-bicarbonate desorption kinetics from Fe(II) sorbed clay released more Al and silicon (Si) compared with unreacted soil clay fraction whereas magnesium (Mg) and potassium (K) were unaffected. Citrate-bicarbonate extracted Fe contained more Fe(II) than an ideal GR with an Fe(II)/Fe(III) molar ratio of 5.50. Analysis of the Fe EXAFS by both LCF and shell fitting was best modeled as a combination of Fe(III)-clay reduction to Fe(II) and precipitation of GR and Fe(II)-Al LDH. After 7 days of Fe(II) sorption, LCF identified 55.2% total Fe in clay, 33.4% GR(Cl) and 11.4% Fe(II)-Al LDH. Further, these results provide novel evidence of Fe(II)-Al LDHs precipitating on naturally-formed soil clay minerals as a minor phase to GR. The geochemical implications are that GRs formed in soils and sediments should be considered to have Al and Si as well as Mg substitutions affecting their structure and reactivity.

58 GEOSCIENCES↗

DOE OSTI2023

Unlocking the magic in mycelium: Using synthetic biology to optimize filamentous fungi for biomanufacturing and sustainability

Filamentous fungi drive carbon and nutrient cycling across our global ecosystems, through its interactions with growing and decaying flora and their constituent microbiomes. The remarkable metabolic diversity, secretion ability, and fiber-like mycelial structure that have evolved in filamentous fungi have been increasingly exploited in commercial operations. The industrial potential of mycelial fermentation ranges from the discovery and bioproduction of enzymes and bioactive compounds, the decarbonization of food and material production, to environmental remediation and enhanced agricultural production. Despite its fundamental impact in ecology and biotechnology, molds and mushrooms have not, to-date, significantly intersected with synthetic biology in ways comparable to other industrial cell factories (e.g. Escherichia coli,Saccharomyces cerevisiae, and Komagataella phaffii). In this review, we summarize a suite of synthetic biology and computational tools for the mining, engineering and optimization of filamentous fungi as a bioproduction chassis. A combination of methods across genetic engineering, mutagenesis, experimental evolution, and computational modeling can be used to address strain development bottlenecks in established and emerging industries. These include slow mycelium growth rate, low production yields, non-optimal growth in alternative feedstocks, and difficulties in downstream purification. In the scope of biomanufacturing, we then detail previous efforts in improving key bottlenecks by targeting protein processing and secretion pathways, hyphae morphogenesis, and transcriptional control. Bringing synthetic biology practices into the hidden world of molds and mushrooms will serve to expand the limited panel of host organisms that allow for commercially-feasible and environmentally-sustainable bioproduction of enzymes, chemicals, therapeutics, foods, and materials of the future.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

Climate-eutrophication-anoxia interactions in Late Glacial Soppensee, Switzerland: Forcings, non-linear responses and recovery

Combined effects of climate warming and anthropogenic nutrient loadings lead to lake eutrophication and anoxia globally. Because of chemical feedbacks, lakes under multiple stressors often respond in non-linear ways. However, it remains unclear whether climate change alone can lead to non-linear lake responses in the absence of anthropogenic nutrient disturbances. Here, we investigate the interactions between climate variability, nutrient cycling and trophic state changes, mixing regimes, anoxia and related chemical feedback in a small kettle-hole lake in Switzerland during Late Glacial times (15.2–12.6 cal ka BP), a period known for high-amplitude climate change in pre-anthropogenic times. After its formation during Heinrich Stadial 1 (>15 cal ka BP), Soppensee was oligotrophic and well-mixed. Soppensee became eutrophic and developed anoxia at 14.25 cal ka BP. Phosphorus (P) was released from sediments through the reductive dissolution of Fe-oxyhydroxides, fuelling eutrophication. Eutrophication lagged the Bølling warming (14.65 cal ka BP) by 400 years, suggesting that rising temperatures were not the trigger for eutrophication. Instead, eutrophication responded non-linearly to forest closure (threshold at 76 % arboreal pollen AP), which shielded Soppensee from wind mixing, enhancing lake stratification, anoxia and P release, intensifying eutrophication. These conditions ended during the 200-years cold period of the Aegelsee Oscillation (GI-1d, ca. 14.0 cal ka BP) when the landscape regionally opened (AP<76 %); the lake became well-mixed, oxygenated and P was efficiently sequestered. Throughout the Allerød (13.9–12.8 cal ka BP), enhanced Fe input prompted diagenetic vivianite formation, sequestering P in sediments, naturally remediating lake eutrophication despite closed forests, warm temperatures, lake stratification and anoxia.

Environmental sciences↗

DOE OSTI2023

Uncovering the dominant role of root metabolism in shaping rhizosphere metabolome under drought in tropical rainforest plants

Plant-soil-microbe interactions are crucial for driving rhizosphere processes that contribute to metabolite turnover and nutrient cycling. With the increasing frequency and severity of water scarcity due to climate warming, understanding how plant-mediated processes, such as root exudation, influence soil organic matter turnover in the rhizosphere is essential. In this study, we used 16S rRNA gene amplicon sequencing, rhizosphere metabolomics, and position-specific 13 C-pyruvate labeling to examine the effects of three different plant species (Piper auritum, Hibiscus rosa sinensis, and Clitoria fairchildiana) and their associated microbial communities on soil organic carbon turnover in the rhizosphere. Here, our findings indicate that in these tropical plants, the rhizosphere metabolome is primarily shaped by the response of roots to drought rather than direct shifts in the rhizosphere bacterial community composition. Specifically, the reduced exudation of plant roots had a notable effect on the metabolome of the rhizosphere of P. auritum, with less reliance on neighboring microbes. Contrary to P. auritum, H. rosa sinensis and C. fairchildiana experienced changes in their exudate composition during drought, causing alterations to the bacterial communities in the rhizosphere. This, in turn, had a collective impact on the rhizosphere's metabolome. Furthermore, the exclusion of phylogenetically distant microbes from the rhizosphere led to shifts in its metabolome. Additionally, C. fairchildiana appeared to be associated with only a subset of symbiotic bacteria under drought conditions. These results indicate that plant species-specific microbial interactions systematically change with the root metabolome. As roots respond to drought, their associated microbial communities adapt, potentially reinforcing the drought tolerance strategies of plant roots. These findings have significant implications for maintaining plant health and preference during drought stress and improving plant performance under climate change.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Bioaccumulation of contaminants in Scarabaeidae and Silphidae beetles at sites polluted by coal combustion residuals and radiocesium

Anthropogenic contamination from coal-fired power plants and nuclear reactors is a pervasive issue impacting ecosystems across the globe. As a result, it is critical that studies continue to assess the accumulation and effects of trace elements and radionuclides in a diversity of biota. In particular, bioindicator species are a powerful tool for risk assessment of chemically contaminated habitats. Using inductively coupled plasma mass spectrometry (ICP-MS) and auto-gamma counting, we analyzed trace element and radiocesium contaminant concentrations in Scarabaeidae and Silphidae beetles (Order: Coleoptera), important taxa in decomposition and nutrient cycling, at contaminated and reference sites on the Savannah River Site, South Carolina, U.S. Our results revealed variability in trace element concentrations between Scarabaeidae and Silphidae beetles at uncontaminated and contaminated sites. Compared to Scarabaeidae, Silphidae had higher levels of chromium (Cr), copper (Cu), iron (Fe), manganese (Mn), nickel (Ni), and zinc (Zn). Unexpectedly, concentrations of Cr, Cu, and Ni were higher in both taxa at the uncontaminated sites. Scarabaeidae and Silphidae beetles at the coal combustion waste site consistently had high concentrations of arsenic (As), and Scarabaeidae had high concentrations of selenium (Se). Of the 50 beetles analyzed for radiocesium levels, two had elevated radioactivity concentrations, both of which were from a site contaminated with radionuclides. Furthermore, our results suggest carrion beetles may be particularly sensitive to bioaccumulation of contaminants due to their trophic position and role in decomposition, and thus are useful sentinels of trace element and radionuclide contamination.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

From pixels to patterns: Coupling Optical Coherence Tomography and machine learning for monitoring coastal wetland root systems

Coastal wetlands are crucial in shoreline stabilization, carbon sequestration, and storm protection. Yet, due to limitations in traditional destructive sampling techniques, the belowground biomass (live root mass) and necromass (dead and decaying roots) remain difficult to assess in coastal wetlands, limiting our understanding on coastal resilience, nutrient cycling, and soil structure. This study employs Optical Coherence Tomography (OCT) as a high-resolution imaging technique to analyze root biomass and necromass in the Terrebonne Basin, Louisiana. A Random Forest (RF) model was developed to classify root health states based on OCT-derived features, achieving an accuracy of 70% in distinguishing live from dead root segments. The results demonstrate that OCT, combined with ML, offers a promising novel approach to root analysis, providing fine-scale insights into root morphology and decay patterns that are not easily captured by conventional methods. This research lays the foundation for future integration of OCT with complementary imaging modalities such as X-ray Computed Tomography (XCT) and advanced ML algorithms to enhance classification accuracy and scalability. Future work aims to expand the dataset diversity across different wetland types and apply the methodology for large-scale, repeatable assessments of root biomass turnover and accumulation, with important implications for wetland monitoring, conservation, and restoration under changing environmental conditions.

AI/ML↗

DOE OSTI2020

Global biogeography of fungal and bacterial biomass carbon in topsoil

Bacteria and fungi, representing two major soil microorganism groups, play an important role in global nutrient biogeochemistry. Biogeographic patterns of bacterial and fungal biomass are of fundamental importance for mechanistically understanding nutrient cycling. We synthesized 1323 data points of phospholipid fatty acid-derived fungal biomass C (FBC), bacterial biomass C (BBC), and fungi:bacteria (F:B) ratio in topsoil, spanning 11 major biomes. The FBC, BBC, and F:B ratio display clear biogeographic patterns along latitude and environmental gradients including mean annual temperature, mean annual precipitation, net primary productivity, root C density, soil temperature, soil moisture, and edaphic factors. At the biome level, tundra has the highest FBC and BBC densities at 3684 (95% confidence interval: 1678–8084) mg kg -1 and 428 (237–774) mg kg -1 , respectively; desert has the lowest FBC and BBC densities at 16.92 (14.4–19.89) mg kg -1 and 6.83 (6.1–7.65) mg kg -1 , respectively. The F:B ratio varies dramatically, ranging from 1.8 (1.6–2.1) in savanna to 8.6 (6.7–11.0) in tundra. An empirical model was developed for the F:B ratio and it is combined with a global dataset of soil microbial biomass C to produce global maps for FBC and BBC in 0–30 cm topsoil. Across the globe, the highest FBC is found in boreal forest and tundra while the highest BBC is in boreal forest and tropical/subtropical forest, the lowest FBC and BBC are in shrub and desert. Global stocks of living microbial biomass C were estimated to be 12.6 (6.6–16.4) Pg C for FBC and 4.3 (0.5–10.3) Pg C for BBC in topsoil. These findings advance our understanding of the global distribution of fungal and bacterial biomass, which facilitates the incorporation of fungi and bacteria into Earth system models. The global maps of bacterial and fungal biomass serve as a benchmark for validating microbial models in simulating the global C cycle under a changing climate.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

Manganese Oxidation during Vegetation Burning

Redox recycling of manganese (Mn) plays a key role in organic matter decomposition and nutrient cycling in terrestrial vegetated ecosystems, and it is expected to be changed by fires. This study revealed how Mn is oxidized during vegetation burning, by characterizing the chemical speciation of Mn in fire ash from wildland fires and laboratory burning and evaluating the factors governing its average oxidation state (AOS) and speciation. Manganese in wildland fire ash from different ecosystems showed variable AOS that ranges from 2.5 to 3.3. Laboratory burning experiments showed that Mn oxidation was primarily controlled by fire thermal intensity (temperature × duration) and burning completeness. As heating time increased from 5 min to 5 h at 550 and 700 °C, Mn AOS in the lab-burned vegetation ash increased from 2.7 to 4.0 and the oxidation rate was faster at higher temperature. Diverse Mn species can present in wildland fire ash and differ structurally from biogenic Mn oxides. The oxidized Mn species enable fire ash to mediate oxidative degradation of catechol, demonstrating its potential in mediating organic matter decomposition. This study revealed a new paradigm of Mn redox recycling, as compared to the microbe-mediated Mn redox cycling in the absence of fires.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Probing Pore Size and Connectivity in Porous Silicas Using 13C MAS NMR Spectroscopy of Supercritical Methane

Measuring the pore size and pore-size distributions and exploring the fluid-exchange dynamics between different types of pores in porous materials remains a significant experimental challenge but is critical to understanding catalysis, chromatography, nutrient cycling, and a whole range of geochemical phenomena, including shale gas and tight gas extraction. Here, we present the results of 1D 13 C NMR and 2D exchange spectroscopy (EXSY) NMR investigations of a porous silica using supercritical methane (scCH 4 ) as a direct probe of pore size and fluid exchange between pore types. The results show that the 13 C chemical shift of scCH 4 adsorbed in nanometer-scale silica pores becomes more negative with increasing pore diameter, in agreement with trends reported for gas hydrates, zeolites, MOFs, and clays and other microporous (<10 nm pores) geochemical materials. These 13 C chemical shifts follow a natural log–linear trend with pore size in the vacuum-dried porous silicas studied here, allowing one to predict pore size based on the 13 C chemical shift in dry silica nanopores. The EXSY and 1D 13 C NMR results both show that CH 4 exchanges between pore and bulk fluid environments over rate scales from 0.01 to 1 kHz in vacuum-dried samples and that exchange dynamics must be considered when interpreting 13 C NMR of pore-adsorbed CH 4 . Introducing H 2 O to the system causes the 13 C chemical shift to become more negative with increasing H 2 O content as a result of H 2 O preferentially filling small pores, forcing CH 4 to occupy larger pores that are better connected to the bulk environment. Likewise, the 1D 13 C data show a decreased distribution of exchange rates between pore-adsorbed and bulk CH 4 in the presence of H 2 O.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Linking Hydrology and Dissolved Organic Matter Characteristics in a Subtropical Wetland: A Long-Term Study of the Florida Everglades

Dissolved organic matter (DOM) acts as an important biogeochemical component of aquatic ecosystems that controls nutrient cycling, influences water quality, and links terrestrial and oceanic carbon pools, yet long-term studies of how changing environmental drivers alter its abundance and composition are rare. Using a ten-year, spatially explicit dataset from Everglades National Park (ENP), a globally significant wetland, we investigated the relationships between DOM quality/quantity and hydrologic/climatic drivers along two contrasting marsh-estuarine transects based on generalized linear modeling and a cumulative sums analysis. Analyses revealed distinct spatial, seasonal, and interannual patterns in variability of DOC and optical properties. Landscape-scale seasonal patterns showed an enrichment in microbial-like and protein-like DOM during the dry season relative to the wet season. We found that, while some compositional constituents varied with the solar calendar, responsive to temperature and photoperiod, others varied with the hydrologic calendar. Independent water level and discharge effects indicated strong hydrologic control on DOM quality that differed between the two transects, evidencing differences in their connectivity to areas of high agricultural activity. Across all sites, a significant long-term increasing trend in the fluorescence index was observed, associated with a positive correlation with precipitation and also potential changes in agricultural inputs, with other features associated with drought and hurricanes. Lastly, the cumulative sums analysis revealed differences between the two transects in the sensitivity of DOM composition to decreased water levels associated with 30-year climate scenarios, with the less hydrologically dynamic transect exhibiting greater potential sensitivity.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Transient Storage Model Parameter Optimization Using the Simulated Annealing Method

Hyporheic exchange in streams is critical to ecosystem functions such as nutrient cycling along river corridors, especially for slowly moving or small stream systems. The transient storage model (TSM) has been widely used for modeling of hyporheic exchange. TSM calibration, for hyporheic exchange, is typically used to estimate four parameters, including the mass exchange rate coefficient, the dispersion coefficient, stream cross-sectional area, and hyporheic zone cross-sectional area. Prior studies have raised concerns regarding the non-uniqueness of the inverse problem for the TSM, that is, the occurrence of different parameter vectors resulting in TSM solution that reproduces the observed in-stream tracer break through curve (BTC) with the same error. This leads to practical non-identifiability in determining the unknown parameter vector values even when global-optimal values exist, and the parameter optimization becomes practically non-unique. To address this problem, we applied the simulated annealing method to calibrate the TSM to BTCs, because it is less susceptible to local minima-induced non-identifiability. A hypothetical (or synthetic) tracer test data set with known parameters was developed to demonstrate the capability of the simulated annealing method to find the global minimum parameter vector, and it identified the “hypothetically-true” global minimum parameter vector even with input data that were modified with up to 10% noise without increasing the number of iterations required for convergence. The simulated annealing TSM was then calibrated using two in-stream tracer tests conducted in East Fork Poplar Creek, Tennessee. In conclusion, simulated annealing was determined to be appropriate for quantifying the TSM parameter vector because of its search capability for the global minimum parameter vector.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Reparameterizing Litter Decomposition Using a Simplified Monte Carlo Method Improves Litter Decay Simulated by a Microbial Model and Alters Bioenergy Soil Carbon Estimates

Litter decomposition determines soil organic matter (SOM) formation and plant-available nutrient cycles. Therefore, accurate model representation of litter decomposition is critical to improving soil carbon (C) projections of bioenergy feedstocks. Soil C models that simulate microbial physiology (i.e., microbial models) are new to bioenergy agriculture, and their parameterization is often based on small datasets or manual calibration to reach benchmarks. Here, we reparameterized litter decomposition in a microbial soil C model (CORPSE - Carbon, Organisms, Rhizosphere, and Protection in the Soil Environment) using the continental-scale Long-term Inter-site Decomposition Experiment Team (LIDET) dataset which documents decomposition across a range of litter qualities over a decade. Here, we conducted a simplified Monte Carlo simulation that constrained parameter values to reduce computational costs. The LIDET-derived parameters improved modeled C and nitrogen (N) remaining, decomposition rates, and litter mean residence times as compared to Baseline parameters. We applied the LIDET litter decomposition parameters to a microbial bioenergy model (Fixation and Uptake of Nitrogen – Bioenergy Carbon, Rhizosphere, Organisms, and Protection) to examine soil C estimates generated by Baseline and LIDET parameters. LIDET parameters increased estimated soil C in bioenergy feedstocks, with even greater increases under elevated plant inputs (i.e., by increasing residue, N fertilization). This was due to the integrated effects of plant litter quantity, quality, and agricultural practices (tillage, fertilization). Collectively, we developed a simple framework for using large-scale datasets to inform the parameterization of microbial models that impacts projections of soil C for bioenergy feedstocks.

54 ENVIRONMENTAL SCIENCES↗