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Advances in Land Surface Models and Indicators for Drought Monitoring and Prediction

Millions of people across the globe are affected by droughts every year, and recent droughts have highlighted the considerable agricultural impacts and economic costs of these events. Monitoring the state of droughts depends on integrating multiple indicators that each capture particular aspects of hydrologic impact and various types and phases of drought. As the capabilities of land surface models and remote sensing have improved, important physical processes such as dynamic, interactive vegetation phenology, groundwater, and snowpack evolution now support a range of drought indicators that better reflect coupled water, energy, and carbon cycle processes. In this work, we discuss these advances, including newer classes of indicators that can be applied to improve the characterization of drought onset, severity, and duration. We utilize a new model-based drought reconstruction to illustrate the role of dynamic phenology and groundwater in drought assessment. Further, through case studies on flash droughts, snow droughts, and drought recovery, we illustrate the potential advantages of advanced model physics and observational capabilities, especially from remote sensing, in characterizing droughts.

Christa D Peters-lidard↗

DOE OSTI2014

Development of an Offshore Direct-Drive Wind Turbine Model by Using a Flexible Multibody Simulation (Poster)

Modern wind turbines are complex, highly-coupled systems. The dynamic interaction between various components is especially pronounced for multi-megawatt wind turbines. As a result, design process is generally split in several phases. First step consists of creating a global aero-elastic model that includes essential dynamics of structural components using the minimum-possible number of degrees of freedom (d.o.f.). The most important simplifications concern drivetrain and rotor-nacelle assembly (RNA). This approach has been shown valid for several wind turbine configurations. Nevertheless, with increasing size of wind turbines, any simplified design approach must be validated. The present work deals with the comparison and validation of the two modeling approaches for directdrive offshore wind turbines. ARNA/drivetrain model idealized as collection of lumped masses and springs is compared to a detailed Finite Element Method (FEM) based model. The comparison between models focuses on dynamic loads concerning drivetrain system. The comparison is performed in several operational conditions in order to explore the range of validity of the simplified model. Finally, the paper proposes a numerical-based workflow to assess the validity of simplified models of RNA/drivetrain in an aero-elastic global WT model.

17 WIND ENERGY↗

NASA NTRS1978

Molecular collisions in a laser field - Effect of the laser linewidth

The effect of the laser linewidth on molecular collision processes taking place in a laser field is studied, using an approximation scheme that replaces the actual frequency distribution of the field by a finite number of frequencies and weights. The choice of the frequencies and weights is conveniently accomplished by the method of Gaussian quadrature. Close-coupling calculations are performed on model systems, and the results indicate that the neglect of the laser linewidth may be justified in most collision processes in a laser field.

Lee, H. W.↗

DOE OSTI2014

Modeling results for the ITER cryogenic fore pump

The cryogenic fore pump (CFP) is designed for ITER to collect and compress hydrogen isotopes during the regeneration process of torus cryopumps. Different from common cryopumps, the ITER-CFP works in the viscous flow regime. As a result, both adsorption boundary conditions and transport phenomena contribute unique features to the pump performance. In this report, the physical mechanisms of cryopumping are studied, especially the diffusion-adsorption process and these are coupled with standard equations of species, momentum and energy balance, as well as the equation of state. Numerical models are developed, which include highly coupled non-linear conservation equations of species, momentum and energy and equation of state. Thermal and kinetic properties are treated as functions of temperature, pressure, and composition. To solve such a set of equations, a novel numerical technique, identified as the Group-Member numerical technique is proposed. It is presented here a 1D numerical model. The results include comparison with the experimental data of pure hydrogen flow and a prediction for hydrogen flow with trace helium. An advanced 2D model and detailed explanation of the Group-Member technique are to be presented in following papers.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2017

The Influence of Hydraulic Fracturing on Carbon Storage Performance: Hydraulic Fracturing in Carbon Storage

We report that conventional principles of the design and operation of geologic carbon storage (GCS) require injecting CO 2 below the caprock fracturing pressure to ensure the integrity of the storage complex. In nonideal storage reservoirs with relatively low permeability, pressure buildup can lead to hydraulic fracturing of the reservoir and caprock. While the GCS community has generally viewed hydraulic fractures as a key risk to storage integrity, a carefully designed stimulation treatment under appropriate geologic conditions could provide improved injectivity while maintaining overall seal integrity. A vertically contained hydraulic fracture, either in the reservoir rock or extending a limited height into the caprock, provides an effective means to access reservoir volume far from the injection well. Employing a fully coupled numerical model of hydraulic fracturing, solid deformation, and matrix fluid flow, we study the enabling conditions, processes, and mechanisms of hydraulic fracturing during CO 2 injection. A hydraulic fracture's pressure-limiting behavior dictates that the near-well fluid pressure is only slightly higher than the fracturing pressure of the rock and is insensitive to injection rate and mechanical properties of the formation. Although a fracture contained solely within the reservoir rock with no caprock penetration, would be an ideal scenario, poroelastic principles dictate that sustaining such a fracture could lead to continuously increasing pressure until the caprock fractures. We also investigate the propagation pattern and injection pressure responses of a hydraulic fracture propagating in a caprock subjected to heterogeneous in situ stress. In conclusion, the results have important implications for the use of hydraulic fracturing as a tool for managing storage performance.

58 GEOSCIENCES↗

DOE OSTI2019

TOUGH-UDEC: A simulator for coupled multiphase fluid flows, heat transfers and discontinuous deformations in fractured porous media

A numerical simulator entitled TOUGH-UDEC is presented for the assessment of coupled thermal-hydraulic-mechanical processes in fractured porous media. Two existing well-established codes, TOUGH2 and UDEC, are coupled to model multiphase fluid flows, heat transfers, and discontinuous deformations in fractured porous media by means of discrete fracture representation. TOUGH2 is widely used for the modeling of heat transfers and multiphase multicomponent fluid flows, and UDEC is a well-known distinct element code for rock mechanics. The two codes are solved sequentially, with coupling parameters passed to each equation at specific intervals. After solving thermal-hydraulic equations within the TOUGH2 code, pressure and temperature information is imported into the UDEC model. Upon solving the mechanical equation within the UDEC code the calculated fracture apertures are converted to the equivalent permeability and porosity values for a TOUGH2 flow analysis. The solution is calculated by iteratively following an explicit sequence for numerical efficiency. Verifications are presented to demonstrate the capabilities of the coupled TOUGH-UDEC simulator. Three application examples of (1) shear dilation due to increased pore pressure, (2) thermal stress and (3) CO 2 injection, show that the new simulator can be an effective tool for geoengineering applications involving shear activation of fractures and faults.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Design and development of a high-performance Ni-based superalloy WSU 150 for additive manufacturing

This work proposes a design and development strategy of a new nickel-based superalloy for additive manufacturing. A new Ni-based superalloy has been developed by the application of the combinatorial alloy development technique coupled with CALPHAD based solidification modeling by effectively suppressing the precipitation kinetics. The suppression of precipitation during processing paved a way for prevention of cracks during deposition. The new alloy "WSU 150" revealed excellent room temperature mechanical properties with a yield strength of 867 MPa, an ultimate tensile strength of 1188 MPa, and an elongation of 27.9% in the as-deposited condition. The mechanical properties of the heat-treated alloy were improved significantly to 1114 MPa yield strength, 1396 MPa ultimate tensile strength, and an elongation of 16.1%. Improvement in the mechanical properties is attributed to the additional precipitation and coarsening of γ' and carbides during heat-treatment. Microstructural investigation of the alloy revealed spherical γ' with a rippled size distribution from the center to the interdendritic region. The average size of the γ' particles in the as-deposited condition was found to be around 48 nm in the interdendritic region. Heat-treatment promoted the coarsening of γ' which is explained in the paper.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Impact of Rock Wettability and Mineralization on CO 2 Storage Efficiency in Basalt Reservoirs

Basalt formations have emerged as highly promising targets for geological CO 2 storage due to their abundance of reactive silicate minerals that can rapidly convert dissolved CO 2 into stable carbonate minerals. The efficiency of CO 2 trapping in basalts, however, depends not only on their geochemical reactivity but also on reservoir wettability, which governs how CO 2 partitions among structural, residual, solubility, and mineral trapping mechanisms. However, wettability and mineral kinetics have largely been examined separately, wettability for plume migration and kinetics in terms of mineralization, leaving their coupled impact unquantified. Here, we systematically integrate th ese processes in a reservoir-scale reactive transport model to quantify the impact of three distinct wettability conditions (water-wet, mixed-wet, and CO 2 -wet) on plume migration, mineral precipitation, pore-scale blockage, and long-term immobilization. Results show that under ideal conditions (no mineralization), water-wet systems exhibited plume aspect ratios up to 28% higher than CO 2 -wet systems and promoted at least 60% greater residual trapping. When mineralization was incorporated, mineral trapping accounted for 57%, 53%, and 46% of the total immobilized CO 2 in water-wet, mixed-wet, and CO 2 -wet systems, respectively. Dissolved CO 2 contributed 43-46%, while residual trapping remained below 5%, and mobile CO 2 was substantially reduced due to mineralization, demonstrating that as the system becomes more water-wet, CO 2 is more effectively converted into stable carbonate minerals, although extensive mineral precipitation may lead to pore clogging. A global Sobol-Morris sensitivity analysis further reveals that the kinetic parameters of reactive minerals are the most influential factor, followed by wettability, while salinity has only a minor influence. Furthermore, these findings highlight that wettability is not merely a flow property but a fundamental control on CO 2 mineralization in basalts, with direct implications for site selection for storage projects.

Basalts↗

DOE OSTI2022

Large Divergence in Tropical Hydrological Projections Caused by Model Spread in Vegetation Responses to Elevated CO 2

Increasing atmospheric CO 2 and associated global warming are expected to alter the global hydrological cycle, thereby posing widespread threats to freshwater availability. However, future hydrological projections differ greatly between models, particularly over the tropical regions. The large difference between model projections directly limits policy planning efforts, and the responsible modeling processes remain unclear. Here, we identify the primary processes accounting for model differences in tropical hydrological changes using multiple CO 2 sensitivity experiments in the Coupled Model Intercomparison Project. We show that differences in projected changes to tropical evapotranspiration, precipitation, and surface water availability mainly arise from model representations of vegetation cover and stomatal conductance responses to elevated CO 2 and associated changes in atmospheric moisture and circulation. Atmospheric responses to sea surface warming contribute additionally to the divergence in hydrological projections. Given the importance of vegetation responses to elevated CO 2 and associated atmosphere feedbacks, our results underscore the need to improve representations of the vegetation physiological response to rising CO 2 and its coupling to the atmosphere, to provide reliable tropical hydrological projections.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Feedback regulation of crystal growth by buffering monomer concentration

Abstract Crystallization is a ubiquitous means of self-assembly that can organize matter over length scales orders of magnitude larger than those of the monomer units. Yet crystallization is notoriously difficult to control because it is exquisitely sensitive to monomer concentration, which changes as monomers are depleted during growth. Living cells control crystallization using chemical reaction networks that offset depletion by synthesizing or activating monomers to regulate monomer concentration, stabilizing growth conditions even as depletion rates change, and thus reliably yielding desired products. Using DNA nanotubes as a model system, here we show that coupling a generic reversible bimolecular monomer buffering reaction to a crystallization process leads to reliable growth of large, uniformly sized crystals even when crystal growth rates change over time. Buffering could be applied broadly as a simple means to regulate and sustain batch crystallization and could facilitate the self-assembly of complex, hierarchical synthetic structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Numerical study of transition to supersonic flows in the edge plasma

The plasma scrape-off layer (SOL) in a tokamak is characterized by ion flow down a long narrow flux tube terminating on a solid surface. The ion flow velocity along a magnetic field line can be equal to or greater than sonic at the entrance of a Debye sheath or upstream in the presheath. This paper presents a numerical study of the transition between subsonic and supersonics flows. A quasineutral one-dimensional (1D) fluid code has been used for modeling of plasma transport in the SOL along magnetic field lines, both in steady state and under transient conditions. The model uses coupled equations for continuity, momentum, and energy balance with ionization, radiation, charge exchange, and recombination processes. The recycled neutrals are described in the diffusion approximation. Standard Bohm sheath criterion is used as boundary conditions at the material surface. Three conditions conducive for the generation of supersonic flows in SOL plasmas have been explored. It is found that in steady state high (attached) and low (detached) divertor temperatures cases, the role of particle, momentum, and energy loss is critical. For attached case, the appearance of shock waves in the divertor region if the incoming plasma flow is supersonic and its effect on impurity retention is presented. In the third case, plasma expansion along the magnetic field can yield time-dependent supersonic solutions in the quasineutral rarefaction wave. Such situations can arise in the parallel transport of intermittent structures such as blobs and edge localized mode filaments along field lines.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2015

Glass transition dynamics and conductivity scaling in ionic deep eutectic solvents: The case of (acetamide + lithium nitrate/sodium thiocyanate) melts

A detailed investigation on the molecular dynamics of ionic deep eutectic solvents (acetamide + lithium nitrate/sodium thiocyanate) is reported. The study was carried out employing dielectric relaxation spectroscopy covering seven decades in frequency (10{sup −1}-10{sup 6} Hz) and in a wide temperature range from 373 K down to 173 K, accessing the dynamic observables both in liquid and glassy state. The dielectric response of the ionic system has been presented in the dynamic window of modulus formalism to understand the conductivity relaxation and its possible connection to the origin of localized motion. Two secondary relaxation processes appear below glass transition temperature. Our findings provide suitable interpretation on the nature of secondary Johari-Goldstein process describing the ion translation and orientation of dipoles in a combined approach using Ngai’s coupling model. A nearly constant loss feature is witnessed at shorter times/lower temperatures. We also discuss the ac conductivity scaling behavior using Summerfield approach and random free energy barrier model which establish the time-temperature superposition principle. These experimental observations have fundamental importance on theoretical elucidation of the conductivity relaxation and glass transition phenomena in molten ionic conductors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Numerical simulation of the beam self-cleaning process in a multimode graded-index fibre during propagation of a pump wave and a Stokes component

A model of coupled modes is proposed, which makes it possible to describe the propagation of a pump wave and a Stokes component in a multimode graded-index fibre. A decrease in the depression in the centre of the profile of the pump wave intensity distribution as a result of the influence of Kerr effects and random linear coupling of modes is demonstrated. (paper)

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Direct numerical simulations for hybrid rocket boundary layers: Performance modeling and scaling

This paper presents a comprehensive performance and scaling analysis of direct numerical simulations for reacting boundary layers, focusing on slab burner configurations. Using a PETSc-based finite volume CFD framework, the study evaluates the scalability and computational cost of flow, chemistry, and radiation evaluations across 2D and 3D simulations. Polymethyl methacrylate (PMMA) is the fuel with pure O 2 as the oxidizer, modeled using a detailed chemical kinetics mechanism with 113 species and 660 reactions. A ray-tracing-based radiation solver, designed for distributed memory applications, is implemented to model radiation heat transfer. Parallel scalability is analyzed for the coupled flow, chemistry, and radiation heat transfer processes. Weak and strong scaling studies are conducted on up to 15,000 computational ranks, revealing robust performance when flow cells exceed 200 per rank. Chemistry evaluations dominate the computational cost in large 3D simulations, accounting for approximately 40% of the total runtime, while flow processes contribute around 35%, and radiation solver contributions remain below 10% due to reduced evaluation frequencies. GPU accelerated chemistry evaluation, implemented with Zero-RK, demonstrates significant promise, achieving up to a 4x speedup for workloads exceeding 30,000 cells per GPU. However, diminishing returns are observed for smaller workloads due to CPU-GPU communication overhead. This study identifies key challenges, including memory bottlenecks and the effects of domain partitioning on flow scalability, while highlighting the potential of GPU-accelerated chemistry to reduce computational costs. In conclusion, these findings provide realizable run configurations for 2D, 3D, and GPU-accelerated cases, offering insights for optimizing reactive flow solvers.

CFD Scalability↗

DOE OSTI2026

PFLOTRAN modeling data and scripts associated with “Refining the Hydrogeologic Framework of a Large River Corridor Model Using Waterborne Transient Electromagnetics”

NOTE: The manuscript associated with this data package is currently in review. The data may be revised based on reviewer feedback. Upon manuscript acceptance, this data package will be updated with the final dataset and additional metadata. This data package is associated with the publication “Refining the Hydrogeologic Framework of a Large River Corridor Model Using Waterborne Transient Electromagnetics” submitted to Water Resources Research (Terry et al. 2025). The data package contains the groundwater modeling dataset from PFLOTRAN software. It includes the python script for mesh generation, boundary condition setting, PFLOTRAN input deck formation and postprocessing. It couples groundwater flow and species transport for Hanford Reach river corridor and pipelines the model generation and processing. This model can be used to easily generate the model and analysis for Hanford site. It can also be adjusted to other hydrologic area with ease. For details on how to navigate data packages generated by this project, see https://data.ess-dive.lbl.gov/portals/PNNLRiverCorridorSFA/About. The data package consists of 6 folders: (1) “data” contains all necessary data as input and intermediate data for processing; (2) “mesh” contains all mesh related files to generate mesh in Hanford Reach river corridor; (3) “model_run” contains the generated script for PFLOTRAN modeling; (4) “notebooks” contains all the Python script to generate the model; (5) “output” contains all the output from the computation; (6) “postprocessing” contains the Python script to generate scientific figure for manuscript. All files are .csv (comma-separated values), .h5 (HDF5 format), .in (input files), .ipynb (Jupyter notebooks), .p (Python pickle), .png (images), .PNG (images), .py (Python scripts), .pyc (Python bytecode), .r (R scripts), .sh (shell scripts), .txt (text files), .vtu (3D mesh/visualization format), .xz (compressed archive), or .zip (compressed archive).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2012

Multi-Scale Mass Transfer Processes Controlling Natural Attenuation and Engineered Remediation: An IFRC Focused on Hanford’s 300 Area Uranium Plume

The Integrated Field Research Challenge (IFRC) at the Hanford Site 300 Area uranium (U) plume addresses multi-scale mass transfer processes in a complex subsurface biogeochemical setting where groundwater and riverwater interact. A series of forefront science questions on reactive mass transfer motivates research. These questions relate to the effect of spatial heterogeneities; the importance of scale; coupled interactions between biogeochemical, hydrologic, and mass transfer processes; and measurements and approaches needed to characterize and model a mass-transfer dominated biogeochemical system. The project was initiated in February 2007, with CY 2007, CY 2008, CY 2009, and CY 2010 progress summarized in preceding reports. A project peer review was held in March 2010, and the IFRC project acted upon all suggestions and recommendations made in consequence by reviewers and SBR/DOE. These responses have included the development of 'Modeling' and 'Well-Field Mitigation' plans that are now posted on the Hanford IFRC web-site, and modifications to the IFRC well-field completed in CY 2011. The site has 35 instrumented wells, and an extensive monitoring system. It includes a deep borehole for microbiologic and biogeochemical research that sampled the entire thickness of the unconfined 300 A aquifer. Significant, impactful progress has been made in CY 2011 including: (i) well modifications to eliminate well-bore flows, (ii) hydrologic testing of the modified well-field and upper aquifer, (iii) geophysical monitoring of winter precipitation infiltration through the U-contaminated vadose zone and spring river water intrusion to the IFRC, (iv) injection experimentation to probe the lower vadose zone and to evaluate the transport behavior of high U concentrations, (v) extended passive monitoring during the period of water table rise and fall, and (vi) collaborative down-hole experimentation with the PNNL SFA on the biogeochemistry of the 300 A Hanford-Ringold contact and the underlying redox transition zone. The modified well-field has functioned superbly without any evidence for well-bore flows. Beyond these experimental efforts, our site-wide reactive transport models (PFLOTRAN and eSTOMP) have been updated to include site geostatistical models of both hydrologic properties and adsorbed U distribution; and new hydrologic characterization measurements of the upper aquifer. These increasingly robust models are being used to simulate past and recent U desorption-adsorption experiments performed under different hydrologic conditions, and heuristic modeling to understand the complex functioning of the smear zone. We continued efforts to assimilate geophysical logging and 3D ERT characterization data into our site wide geophysical model, with significant and positive progress in 2011 that will enable publication in 2012. Our increasingly comprehensive field experimental results and robust reactive transport simulators, along with the field and laboratory characterization, are leading to a new conceptual model of U(VI) flow and transport in the IFRC footprint and the 300 Area in general, and insights on the microbiological community and associated biogeochemical processes influencing N, S, C, Mn, and Fe. Collectively these findings and higher scale models are providing a unique and unparalleled system-scale understanding of the biogeochemical function of the groundwater-river interaction zone.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

Enabling Efficient Surveillance, Control, and Automation of Geothermal Operations with Advanced Predictive Analytics

Automation and control of geothermal energy production and operations require reliable and efficient predictive tools. While physics-based simulation offers a comprehensive tool for predicting energy production performance in geothermal systems, predicting the behavior of geothermal reservoirs involves complex multi-physics processes with coupling effects, highly uncertain input parameters and subsurface descriptions. Moreover, building, running, and integrating simulation models into standard model calibration and optimization workflows entail significant technical and computational efforts. An emerging alternative to physics-based simulation is data-driven predictive analytics models that have gained popularity in energy industry. In this report, we develop novel predictive models for integration into real-time fault diagnosis and model predictive control algorithms to improve the efficiency of energy production operations in geothermal reservoirs. The report includes two major research Thrust Areas, that is, the surface power plant and the subsurface reservoir.

15 GEOTHERMAL ENERGY↗

NASA NTRS1975

Anelastic deformation of boron fibers

The flexural deformation behavior of vapor-deposited boron fibers was examined from 100 to 1100 K by stress-relaxation and internal friction techniques. Only strong thermally-activated anelasticity was observed with no evidence of plasticity up to surface strains of 0.006. The parameters governing the relaxation processes within the anelastic spectra of as-received and annealed fibers were determined. These parameters were correlated with X-ray structure studies to develop preliminary models for the sources of boron's anelasticity. The large relaxation strengths of the dominant Ia processes coupled with their relaxation times and energies suggest a sliding mechanism between certain basic structural subunits common to both the beta-rhombohedral and vapor-deposited boron structures.

Dicarlo, J. A.↗