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At least 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

The effect of hydrogen-bonding on flavin’s infrared absorption spectrum

Cluster and continuum solvation computational models are employed to model the effect of hydrogen bonding interactions on the vibrational modes of lumiflavin. Calculated spectra were compared to experimental Fourier-transform infrared (FTIR) spectra in the diagnostic 1450–1800 cm –1 range, where intense V C=C , V C=N , V C 2 =O , and V C 4 =O stretching modes of flavin’s isoalloxazine ring are found. Local mode analysis is used to describe the strength of hydrogen-bonding in cluster models. The computations indicate that V C=C and V C=N mode frequencies are relatively insensitive to intermolecular interactions while the V C 2 =O and V C 4 =O modes are sensitive to direct (and also indirect for V C 2 =O ) hydrogen-bonding interactions. Although flavin is neutral, basis sets without the diffuse functions provide incorrect relative frequencies and intensities. The 6-31+G* basis set is found to be adequate for this system, and there is limited benefit to considering larger basis sets. Calculated vibrational mode frequencies agree with experimentally determined frequencies in solution when cluster models with multiple water molecules are used. Accurate simulation of relative FTIR band intensities, on the other hand, requires a continuum (or possibly quantum mechanical/molecular mechanical) model that accounts for long-range electrostatic effects. Lastly, an experimental peak at ca. 1624 cm –1 that is typically assigned to the V C 2 =O vibrational stretching mode has a complicated shape that suggests multiple underlying contributions. Our calculations show that this band has contributions from both the C 6 –C 7 and C 2 = O stretching vibrations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Responses of Marginal and Intrinsic Water-Use Efficiency to Changing Aridity Using FLUXNET Observations

According to classic stomatal optimization theory, plant stomata are regulated to maximize carbon assimilation for a given water loss. A key component of stomatal optimization models is marginal water-use efficiency (mWUE), the ratio of the change of transpiration to the change in carbon assimilation. Although the mWUE is often assumed to be constant, variability of mWUE under changing hydrologic conditions has been reported. However, there has yet to be a consensus on the patterns of mWUE variabilities and their relations with atmospheric aridity. We investigate the dynamics of mWUE in response to vapor pressure deficit (VPD) and aridity index using carbon and water fluxes from 115 eddy covariance towers available from the global database FLUXNET. We demonstrate a non-linear mWUE-VPD relationship at a sub-daily scale in general; mWUE varies substantially at both low and high VPD levels. However, mWUE remains relatively constant within the mid-range of VPD. Despite the highly non-linear relationship between mWUE and VPD, the relationship can be informed by the strong linear relationship between ecosystem-level inherent water-use efficiency (IWUE) and mWUE using the slope, m *. We further identify site-specific m * and its variability with changing site-level aridity across six vegetation types. We suggest accurately representing the relationship between IWUE and VPD using Michaelis–Menten or quadratic functions to ensure precise estimation of mWUE variability for individual sites.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

An advanced membrane-based HMX model and its application in utilizing sensible and latent heat removed in space cooling

This paper presents a comprehensive simulation model for advanced membrane-based heat and mass exchanger (HMX) components which account for three separate fluid streams with complex flow patterns. The model was implemented with various liquid desiccants and their properties (including LiCl, CaCl and ionic liquid (IL)). Preliminary model validation is presented using data from a laboratory prototype absorber. The paper also presents implementation of the model into a sorption system modeling platform and analyzes potential benefit analysis of the HMX component in utilizing the sensible and latent heat removed in space cooling to heat water. The developed model and codes are expected to enable detailed optimization studies and identify novel configurations for the three-fluid HMX maximum performance and cost effectiveness.

Gao, Zhiming↗
DOE OSTI2020

Reversible structural transformations in supercooled liquid water from 135 to 245 K

Water has many anomalous properties compared to “simple” liquids, and these anomalies are typically enhanced in supercooled water.1-3 While numerous models have been proposed, including the liquid-liquid critical point,4,5 the singularity-free scenario,6 and the stability limit conjecture,1 a molecular-level understanding remains elusive. The main difficulty in determining which, if any, of these models is correct is the limited amount of data in the relevant temperature and pressure ranges. For water at ambient pressures, which is the focus of this work, data is largely missing from 160 – 232 K (“No Man’s Land”) due to rapid crystallization.2,3 Whether rapid crystallization is just an experimental obstacle, or a fundamental problem signaling the inability of water to thermally equilibrate prior to crystallization is also a major unanswered question.5,7 Here, we investigate the structural transformations of transiently-heated, supercooled water with nanosecond time resolution using infrared vibrational spectroscopy. The experiments demonstrate three key results. First, water’s structure relaxes from its initial configuration to a “steady-state” configuration prior to the onset of crystallization over a wide temperature range. Second, water’s steady-state structure can be reproduced by a linear combination of two, temperature-independent structures that correspond to a “high-temperature liquid” and a “low-temperature liquid.” Third, the observed structural changes are reversible over the full temperature range. Taken together, these results show that supercooled water can equilibrate prior to crystallization for temperatures from the homogeneous nucleation temperature, TH ~232 K,3 down to the glass transition temperature (Tg ~ 136 K). Second, the results provide support for the hypothesis that supercooled water can be described as a mixture of two, structurally-distinct, interconvertible liquids from 135 K to 245 K.5,8-18

Kringle, Loni M.↗
DOE OSTI2023

PV Stormwater Management Research and Testing (PV-SMaRT) (Final Technical Report)

The objective of the Photovoltaic Stormwater Management Research and Testing (PV-SMaRT) project was to develop and disseminate research-based, solar-specific resources for estimating stormwater runoff at ground-mounted PV facilities and detail stormwater management and water quality best practices. The intended use of stormwater management and water quality best practices and stormwater runoff estimation resources is to reduce balance of system soft costs associated with stormwater infrastructure requirements and improve water quality through research-tested best practices. Currently, stormwater regulations and guidelines vary by jurisdiction and can lead to regulatory uncertainty and increased compliance costs for managing stormwater runoff at solar sites. To address these concerns, the NREL team and its partners (University of Minnesota, Great Plains Institute, and Fresh Energy) established and engaged an advisory Water Quality Task Force (WQTF); conducted field research on stormwater infiltration and runoff at five ground-mounted PV sites; validated a 3-D hydrologic model to predict water runoff and generate stormwater runoff coefficients for a range of site conditions and PV designs; developed a stormwater management and water quality best practices document; and engaged with local jurisdictions and other stakeholders to disseminate best practices, stormwater runoff coefficients, and other tools. Key outputs of this project were a PV-SMaRT Runoff Calculator developed by University of Minnesota, a webinar detailing project outcomes and how to use the PV-SMaRT runoff calculator, and a document on Best Practices for regulators and developers regarding stormwater runoff at PV sites.

14 SOLAR ENERGY↗
DOE OSTI2023

Design and Modeling of an Open-Source Baseline Floating Marine Turbine: Preprint

Marine energy resources such as river, tidal, and ocean currents can provide abundant, predictable, and clean power to both densely populated and remote communities globally. However, marine turbine technologies are still in an early stage of development. Recently, features have been added to the National Renewable Energy Laboratory's open-source wind turbine modeling tool OpenFAST to support the simulation of axial-flow marine turbines. These new features enable marine energy developers to predict the performance and safety of their turbines and allow researchers and students to advance the field through the exploration of novel designs. Developing and demonstrating the new capabilities of OpenFAST for marine turbines requires a baseline design that can be used as an example and test case. There are limited open-source turbine models suitable for this purpose. One existing baseline design is the Reference Model 1 (RM1), a fixed-bottom, dual-rotor marine turbine that was published in 2014 as part of the Department of Energy's Water Power Reference Model Project. To test and demonstrate OpenFAST's ability to model floating marine turbines, several modifications were made to the RM1. A floating platform and mooring system were designed to support a single RM1 rotor in a wide range of possible current and wave conditions. The system and model are intended to be a stable reference case and starting point for research efforts. The platform features all cylindrical members and familiar design elements from the offshore wind industry; the mooring system uses simple catenary chains. While not optimized for the lowest platform cost, the design is understandable and robust and can serve as a baseline for floating marine turbine technologies. This is a useful starting point for studies to explore new technologies or design methodologies. Additionally, the floating RM1 design enables cross-collaboration among industry, academia, and national lab researchers and serves as an educational platform for newcomers to marine energy. This short paper presents the specifications of the turbine, including its floating support structure and mooring system. The rationale behind the selection of certain design parameters is described. To enable adoption of this baseline case for research and educational efforts, an OpenFAST model of the full system has been made publicly available at https://github.com/OpenFAST/r-test/tree/main/glue-codes/openfast/MHK_RM1_Floating.

floating↗
DOE OSTI2021

Modeling Contact Angle vs. Temperature for the Quartz-Water-Decane System

Innovative approaches are needed to improve the efficiency of oil recovery technologies to meet the growing demands of fossil-fuel based energy consumption. Enhanced oil recovery (EOR) methods such as low-salinity waterflooding and chemically tuned waterflooding aim to optimize the reservoir’s wetting properties, detaching oil globules from rock surfaces and allowing easier oil flow through pore throats. This wetting behavior is commonly quantified by contact angle measurements of the rock-oil-brine interface, which have been thoroughly investigated and theorized for many systems at ambient temperatures and pressures. However, few studies exist for extending contact angle theories away from ambient conditions. In this paper, we model the contact angles of a quartz-water-decane system at elevated temperatures using the surface tension component (STC) approach. Temperature-dependent van der Waals [Lifshitz-van der Waals (LW)] interactions and hydrogen-bonding (acid-base) interactions were calculated and are incorporated into the model for the quartz-water-decane interface. Additionally, the Hough and White procedure was used to create temperature-dependent dielectric functions of quartz, water, and normal decane for calculations of Hamaker coefficients. Hamaker coefficients calculated this way are highly linear with temperature and agree well with Israelachvili’s approximation. The acid-base interactions likely contribute the most to system wettability changes. Resulting contact angles of the quartz-water-decane system shift from water-wet (16°) to slightly water-wet (57.4°) as temperature increases. The model was also successfully verified for the quartz-air-water system. Our results can be used in future studies to determine optimal injected water compositions for specific rock-oil-brine and other systems with consideration of reservoir temperature.

02 PETROLEUM↗
DOE OSTI2022

Persistent, extensive channelized drainage modeled beneath Thwaites Glacier, West Antarctica

Abstract. Subglacial hydrology is a leading control on basal friction and the dynamics of glaciers and ice sheets. At low discharge, subglacial water flows through high-pressure, sheet-like systems that lead to low effective pressures. However, at high discharge, subglacial water melts the overlying ice into localized channels that efficiently remove water from the bed, thereby increasing effective pressure and basal friction. Recent observations suggest channelized subglacial flow exists beneath Thwaites Glacier, yet it remains unclear if stable channelization is feasible in West Antarctica, where surface melting is nonexistent and water at the bed is limited. Here, we use the MPAS-Albany Land Ice model to run a suite of over 130 subglacial hydrology simulations of Thwaites Glacier across a wide range of physical parameter choices to assess the likelihood of channelization. We then narrow our range of viable simulations by comparing modeled water thicknesses to previously observed radar specularity content, which indicates flat, spatially extensive water bodies at the bed. In all of our data-compatible simulations, stable channels reliably form within 100–200 km of the grounding line and reach individual discharge rates of 35–110 m3 s−1 at the ice–ocean boundary. While only one to two channels typically form across the 200 km width of the glacier in our simulations, their high efficiency drains water across the entire lateral extent of the glacier. We posit the large catchment size of Thwaites Glacier, its funnel-like geometry, and high basal melt rates together accumulate enough water to form stable channels. No simulations resembled observed specularity content when channelization was disabled. Our results suggest channelized subglacial hydrology has two consequences for Thwaites Glacier dynamics: (i) amplifying submarine melting of the terminus and ice shelf while (ii) simultaneously raising effective pressure within 100 km of the grounding line and increasing basal friction. The distribution of effective pressure implied from our modeling differs from parameterizations typically used in large-scale ice sheet models, suggesting the development of more process-based parameterizations may be necessary.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Assessment of Core Physics Characteristics of Extended Enrichment and Higher Burnup LWR Fuels using the Polaris/PARCS Two-Step Approach. Vol. I: PWR Fuel

Nuclear fuel with extended enrichment (235U enrichment within 5-8 wt%) is one of the evolutionary changes that have been pursued in recent years by commercial light water reactor operators and fuel vendors to improve the fuel cycle economy and operation performance of a nuclear plant. This work assesses the performance of the Polaris/PARCS two-step approach in core physics modeling of the pressurized water reactor cores with extended enrichment fuel, referred to as “LEU+” in this report. A representative LEU+ core with a 24-month fuel cycle developed by Southern Nuclear Company (SNC) was modeled using this two-step approach. A representative LEU core with an 18-month fuel cycle was also modeled to provide a reference for the LEU+ core. As expected, significantly more burnable poison absorbers were used in the LEU+ core to accomodate its higher fuel enrichment. Nine different fuel assembly types were modeled using Polaris for each core to generate the assembly cross sections, which were then processed by GenPMAX to prepare the cross-section data for PARCS. The average specific powers of each fuel batch in each core were derived from VERA results and higher specific powers in fresh assemblies were found in the LEU core due to its less total uranium loading included in the VERA LEU model, given that the total core power was assumed to be the same for both cores. PARCS models were developed to simulate the steady-state operations of both cores. PARCS results on the LEU+ core were first compared with the VERA results for verification purpose; good agreements were seen in soluble boron and burnup distribution results, indicating that the Polaris/PARCS modeling and simulation were correctly implemented. Core physics parameters calculated by PARCS, at zero power physics tests, beginning of cycle (BOC), and end of cycle conditions (EOC), were compared between the LEU+ core and the LEU core, including soluble boron concentration, burnup distributions, assembly and pin power peaking factors, fuel temperature reactivity coefficients, moderator temperature and density reactivity coefficients, control rod worth, and shut down margin. The main differences in PARCS results between the LEU+ and the LEU cores are summarized below: 1)The critical boron concentrations were found to be much higher in the LEU+ core than in the LEU core (1582 vs. 1335 ppm for peak values). 2)Higher assembly radial power peaking factors (1.4 vs. 1.3 for peak values), 2D pin peaking factors (1.53 vs. 1.42 for peak values), and 3D pin peaking factors (1.89 vs. 1.81 for peak values) were found in the LEU+ core than in the LEU core. 3)Significantly higher reactivity coefficients of moderator temperature (and density) were found in LEU+ than in LEU.4)Significantly lower control rod worth at EOC were found in LEU+ than LEU for all but one control banks.5)Significantly lower shut down margins were found in the LEU+ core than in the LEU core. The Polaris/GenPMAX/PARCS code suite was found to be capable of modeling the LEU+ PWR core for steady-state operations and no unexpected results in core physics parameters were observed, in spite of that a) several bugs in PARCS were identified and workarounds were used; b) several features were found lacking in the current version of PARCS that would be useful for core modeling. A list of requests for bug fixes and feature upgrades for PARCS originated from this work were transmitted to the code developers. The assessments on the performance of the Polaris/PARCS two-step approach in core modeling for boiling water reactor with LEU+ fuel is ongoing.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Understanding the impact of the gas diffusion layer structure on catalyst utilization in the PEM water electrolyzer

A multiphysics half-cell model of a polymer electrolyte membrane water electrolyzer (PEMWE) was developed to probe impacts of the detailed 3-dimensional pore structure of the gas diffusion layer (GDL) on performance characteristics. We show that pores in the titanium GDL mesh led to significant underutilization of the catalyst layer (CL), with only 45% of the catalyst effectively utilized. This contradicts the assumption of uniform electron flow across the CL, as shown in graphical abstract (a), as near-zero current was observed near GDL pore regions and the current distribution in CL was influenced by GDL structure, as shown in graphical abstract (b). Instead, oxygen generation was primarily concentrated under the solid titanium regions, diffusing out around the pore walls. High current density peaks were also noted at the GDL-catalyst contact, correlating with degradation hotspots that were directly observed in companion experiments, as shown in graphical abstract (c). Collectively, these findings point to the critical importance of the heterogeneous GDL porous architecture not only for PEMWE efficiency but also for uneven degradation of the CL.

COMSOL↗
DOE OSTI2020

Multi-Element Water Content System Instrument Handbook

The SEA Model WCM-2000 multi-element water content system was designed to provide aircraft and wind tunnel users with a single, rugged sensor to simultaneously measure liquid water content (LWC), total water content (TWC), and ice water content (IWC). The instrument consists of four heated stainless steel elements, each with a different shape or size. Each element is directly heated by low-voltage DC current flowing through the element. These elements are maintained at a constant temperature, typically 140°C, by a digital closed-loop control system. Three of the heated elements are exposed directly to the airstream and incoming cloud water. A fourth element, the reference/comp element, is arranged to be exposed to the airflow but not to incoming cloud water. This element is used to establish the “dry power term” that is subtracted from the other three elements’ power readings to establish the measured water content.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Skeletides: A Modular, Simplified Physical Model of Protein Secondary Structure

Three-dimensional (3D) models are essential for visualization and conceptual understanding of complex architectures such as protein structure. Although there is a plethora of software platforms that allow digital depictions of protein structure at an atomic level in silico, physical models are needed to convey an intuitive understanding of biomolecular architecture. However, it is a challenge to represent all the relevant features of proteins in a single physical model due to their sheer structural complexity. Here, we describe a modular protein model that focuses only on representation of the secondary structure—the underlying structural skeleton. The simplified model consists of amino acid units, which can be linked together to reproduce the two most fundamental structural features of protein secondary structure: the relative positions of the amino acid alpha carbon atoms, and the intra-main chain hydrogen bonding pattern. We use 3D printing and magnets to create a set of three modular amino acid building blocks, which when linked together into a chain, can faithfully represent alpha helices, beta sheets, and turns. These simple to make models can be used to quickly assemble the alpha carbon trace of an entire protein domain, which conveys a tactile experience of the complexity of protein skeletal architecture. These models highlight the modularity of protein structure: where a single structural unit, the amino acid, can be linked together to form a larger, regular secondary structure. These models also have a propensity to spontaneously organize into alpha helices and beta sheets, as demonstrated by their ability to autonomously assemble when placed in a circulating water tank. These models provide a missing educational tool to expand knowledge of protein structure, foster deeper insight into protein folding, and inspire greater interest in biomacromolecular architecture.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Accurate calculation of many-body energies in water clusters using a classical geometry-dependent induction model

We incorporate geometry-dependent distributed multipole and polarizability surfaces into an induction model that is used to describe the 3- and 4-body terms of the interaction between water molecules. The expansion is carried out up to hexadecapole with the multipoles distributed on the atom sites. Dipole-dipole, dipole-quadrupole, and quadrupole-quadrupole distributed polarizabilities are used to represent the response of the multipoles to an electric field. We compare the model against two large databases consisting of 43,844 3-body terms and 3,603 4-body terms obtained from high level ab initio calculations previously used to fit the MB-pol and q-AQUA interaction potentials. The classical induction model with no adjustable parameters reproduces the ab-initio 3- and 4-body terms contained in these teo Databases with a Root-Mean-Square-Error (RMSE) of 0.104/0.058 and a Mean-Absolute-Error (MAE) of 0.054/0.026 kcal/mol, respectively, results that are on a par with those obtained 1 by fitting the same data using tens of thousands of Permutationally Invariant Polynomials (PIPs). This demonstrates the accuracy of this physically motivated model in describing the 3- and 4-body terms in the interactions between water molecules with no adjustable parameters. The triple-dipole-dispersion energy was included in the 3-body energy and was found to be small but not quite negligible. The model represents a practical, efficient and transferable approach for obtaining accurate non-additive interactions for multi-component systems without the need of performing tens of thousands of high level electronic structure calculations and fitting them with tens of thousands of PIPs.

molecular analysis water, aqueous↗
DOE OSTI2023

Using Atmospheric Inverse Modelling of Methane Budgets with Copernicus Land Water and Wetness Data to Detect Land Use-Related Emissions

Climate change mitigation requires countries to report their annual greenhouse gas (GHG) emissions and sinks, including those from land use, land use change, and forestry (LULUCF). In Finland, the LULUCF sector plays a crucial role in achieving net-zero GHG emissions, as the sector is expected to be a net sink. However, accurate estimates of LULUCF-related GHG emissions, such as methane (CH 4 ), remain challenging. We estimated LULUCF-related CH 4 emissions in Finland in 2013–2020 by combining national land cover and remote-sensed surface wetness data with CH 4 emissions estimated by an inversion model. According to our inversion model, most of Finland’s CH 4 emissions were attributed to natural sources such as open pristine peatlands. However, our research indicated that forests with thin tree cover surrounding open peatlands may also be a significant source of CH 4 . Unlike open pristine peatlands and pristine peatlands with thin tree cover, surrounding transient forests are included in the Finnish GHG inventory if they meet the criteria used for forest land. The current Finnish national GHG inventory may therefore underestimate CH 4 emissions from forested organic soils surrounding open peatlands, although more precise methods and data are needed to verify this. Given the potential impact on net GHG emissions, CH 4 emissions from transitional forests on organic soils should be further investigated. Furthermore, the results demonstrate the potential of combining atmospheric inversion modelling of GHGs with diverse data sources and highlight the need for methods to more easily combine atmospheric inversions with national GHG inventories.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Cost optimization of low-salt-rejection reverse osmosis

Low-salt-rejection reverse osmosis (LSRRO) is an emerging membrane-based desalination technology for concentrating brines with potentially lower energy consumption and cost than thermally driven processes. We assess the technoeconomic performance of LSRRO by using an optimization model that minimizes the levelized cost of water (LCOW). We develop detailed models for the RO module and other equipment using WaterTAP (Water treatment Technoeconomic Assessment Platform), an open-source simulation and optimization software for water treatment. We improve upon previous LSRRO cost optimization studies by optimizing the salt permeability for each stage, which has significant implications for technoeconomic performance. We present the cost-optimal design, operation, and performance for three cases: 35 g/L TDS feed at 70% recovery, 70 g/L at 55%, and 125 g/L at 35%. The cost-optimal LCOW and specific energy consumption (SEC) for these cases are 0.70, 1.89, and 7.41 $/m 3 and 3.9, 8.4, and 30.4 kWh/m 3 , respectively. For each case, we use sensitivity analyses to provide guidance on key factors that impact economic viability. We also present the cost-optimal LCOW and SEC for feed concentrations between 5 and 220 g/L TDS and recoveries between 30 and 90%. So, we compare LSRRO to other high-salinity desalination technologies and find that it may be cost-competitive below feed concentrations of 125 g/L.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Planting miscanthus instead of row crops may increase the productivity and economic performance of farmed potholes

Abstract Climate change projections indicate that precipitation events in the central United States are expected to become more intense, more frequent in the spring, and less frequent in the summer. Such a precipitation shift could adversely impact crop yields, especially in subfield areas known as farmed potholes, which are highly susceptible to flooding and ponding, and crop death is more likely to occur, particularly early in the growing season. This suggests that planting alternative crops, such as more flood tolerant perennials, in these areas may be a more profitable option. Using observations of crop growth and yield along with ponding depth of a specific field and farmed pothole in the central United States, we developed a spatially explicit version of the agroecosystem model Agro‐IBIS to estimate water depth and crop yield. After evaluating the model, we conducted a case study for a specific farmed pothole with a range of future precipitation scenarios with Agro‐IBIS to simulate the effects of contemporary (2002–2016) and future precipitation on a conventional corn/soybean ( Zea mays L. and Glycine max Merr.) rotation and an alternative perennial miscanthus ( Miscanthus × giganteus Greef et Deu.) cropping system. The depth and frequency of ponding increased under most future precipitation scenarios. The corn/soybean rotation had greater total loss (i.e., no yield) on average (>30%) for all scenarios in comparison to miscanthus (<10%). Under one future precipitation scenario with increased spring precipitation, both the corn/soybean rotation and miscanthus simulations showed an increase in yield. A simple budget analysis indicated that it is more profitable to plant miscanthus instead of corn or soybeans where yields in farmed potholes are consistently poor. Our findings show that potholes can be individually modeled, and their influence on yield can be quantified for use in future management decisions dictated by change in climate.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Simulation of Chilled-water Injection at EGS Collab Testbed 2 using the GEOS simulation framework

This work seeks to model the chilled-water injection that occurred at EGS Collab Testbed 2 as part of experiment 3, using the open-source GEOS simulation framework. Modeling of this process, previously conducted using STOMP-GT, confirmed that thermal breakthrough was expected to occur during the chill water injection and may have been masked by strong Joule-Thompsons effects induced by large pressure drops between the fractures and the production wells. Building a GEOS numerical model of this process will allow to include additional physics. In fact, GEOS can model fully coupled thermo-poromechanical processes in fractured porous media and can be employed to model the process of artificially enhancing rock permeability by hydraulically fracturing the rocks. For example, the GEOS model could help understanding the dynamic nature of the EGS collab experiment 3 flow system. Since the limited time and resources do not allow for an extensive study, the focus is on building a baseline model of this process. As such, the main outcomes of this modelling efforts are listed below.

15 GEOTHERMAL ENERGY↗
DOE OSTI2022

Relative Controls of Vapor Pressure Deficit and Soil Water Stress on Canopy Conductance in Global Simulations by an Earth System Model

Climate change impacts drought and vapor pressure deficit (VPD) that critically influence land-atmosphere water vapor and CO 2 exchange. There is a lack of model-based global evaluation of the relative roles of the two types of water stresses in limiting canopy conductance (G c ). Using the Energy Exascale Earth System Model (E3SM), we conducted four land-atmosphere coupled simulations for the historical period with and without a plant hydraulics scheme (PHS) and under present-day and quadrupling of CO 2 concentrations. By fitting an empirical model of G c to the E3SM simulations, we evaluated the sensitivity of G c to water stresses caused by VPD and soil water (SW) in the growing season. The empirical model is based on a multiplicative algorithm that adjusts G c according to VPD, soil water saturation, and their interaction. Our results show positive trends of VPD over land during the historical period, with large differences between simulations with and without PHS. Despite the differences, a majority of land pixels that experience both SW and VPD stresses are in semi-arid and tropical savanna ecosystems. G c is more sensitive to VPD than SW in less than 20% of land pixels where the empirical model provides a good fit for the simulated G c . Ignoring SW and VPD interaction may underestimate the relative role of VPD on G c by as much as 28%. Including PHS accentuates SW stress limitation on G c by simulating wetter soil and higher ET that lower VPD. Elevated CO 2 reduces G c by increasing water use efficiency and ameliorates SW stress on G c .

54 ENVIRONMENTAL SCIENCES↗