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

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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

TOUGH-RFPA: Coupled thermal-hydraulic-mechanical Rock Failure Process Analysis with application to deep geothermal wells

This paper presents a coupled thermal-hydraulic-mechanical (THM) model for simulating failure processes in geological media. The coupling between stress/strain and heat transfer describing how thermal expansion affects stress is based on the theory of thermo-elasticity. Additionally, the coupling between stress/strain and fluid flow describing how pore-pressure affects stress is governed by Biot's consolidation theory. Stress/strain-dependent porosity/permeability/capillary-pressure defines the influence of stress on fluid flow and thermal fields. The THM model is implemented in the solver module that links the multiphase, multicomponent fluid flow simulator TOUGH2 with the geomechanical simulator RFPA (Rock Failure Process Analysis), which is based on the concept that heterogeneity leads to non-linearity and progressive failure behavior. Capability of TOUGH-RFPA simulator was verified by two benchmark problems related to hydraulic-mechanical and thermal-mechanical response in a hollow cylinder. Then the applicability of TOUGH-RFPA was demonstrated for modeling cooling-induced damage around a very deep geothermal well with mesoscopic heterogeneous properties, which showed complex damage evolution and fracturing during well cooling and fluid pressurization.

42 ENGINEERING↗
DOE OSTI2025

Thermal and Well Flow Performance of Closed-Loop Geothermal in the Wattenberg Area

Closed-loop geothermal systems provide an alternative to resource-constrained hydrothermal systems and stimulation-intensive enhanced geothermal systems. In this work, we apply the slender-body theory (SBT) model, to simulate the well flow and heat transfer performance of U-loop well designs in the Wattenberg area of the Denver-Julesburg Basin. Three U-loop well patterns are investigated, including a single-, double-, and multi-lateral design. The subsurface within the area of interest is characterized by deep, hot (> 200 degrees C) igneous/metamorphic basement rock underlying multiple sedimentary formations. The lateral section(s) of the U-loop lie(s) within a target depth of 6 km, where temperatures are estimated to approach 300 degrees C. As a base case, conduction-only heat transfer is investigated through simulations with the SBT model within U-loops with open-hole laterals that exchange heat directly with the hot, dry rock using water as a working fluid. The utilization of supercritical CO2 as a heat transfer fluid is also considered. For each scenario, the system performance in terms of annual heat production and temperature profile over a 20-year project lifetime are assessed. Also, the levelized costs of heat and electricity (LCOH and LCOE) are determined using a top-down techno-economic analysis model. The results show that the performance- and cost-optimized U-loop design is one having an injection-production well spacing of 1,000 meters with ten 50-meter-spaced laterals that traverse a subsurface system with a temperature gradient of 60 degrees C/km. By injecting 20 degrees C-water at a rate of 60 kg/s through this loop, an average heat production of 19 MWth (i.e., 2.2 MWe net plant output) can be achieved, resulting in an LCOE and LCOH of $136/MWhe and $1.53/GJ, respectively, over a 20-year project life.

closed-loop geothermal↗
DOE OSTI2024

Thermal and Well Flow Performance of Closed-Loop Geothermal in the Wattenberg Area: Preprint

Closed-loop geothermal systems provide an alternative to resource-constrained hydrothermal systems and stimulation-intensive enhanced geothermal systems. In this work, we apply the slender-body theory (SBT) model, to simulate the well flow and heat transfer performance of U-loop well designs drilled in the Wattenberg area of the Denver-Julesburg Basin. Three U-loop well patterns are investigated including a single, double, and multi-lateral design. The subsurface within area is characterized by deep, hot (> 200degreesC) igneous/metamorphic basement rock underlying multiple sedimentary formations. The lateral section(s) of the U-loop lies within a target depth of 6 km where temperatures are estimated to approach 300degreesC. As a base case, conduction-only heat transfer is investigated through simulations with the SBT model within U-loops with open-hole laterals that exchange heat directly with the hot dry rock using water as a working fluid. The utilization of supercritical CO2 as a heat transfer fluid is also considered. For each scenario, the system performance in terms of annual heat production and temperature profile over a 20-year project lifetime are assessed. Also, the levelized costs of heat and electricity (LCOH and LCOE) are determined using a top-down technoeconomic analysis model. The results show that the performance and cost optimized U-loop design is one having an injection-production well spacing of 1,000 meters with ten 50-meter-spaced laterals that traverse a subsurface system with a temperature gradient of 60degreesC/km. By injecting 20 degreesC-water at a rate of 60 kg/s through this loop, an average heat production of 19 MWth can be achieved, resulting in an LCOE and LCOH of $136/MWh and $1.53/GJ, respectively, over a 20-year project life.

closed-loop geothermal↗
DOE OSTI2023

Causal interaction in high frequency turbulence at the biosphere–atmosphere interface: Structure–function coupling

At the biosphere–atmosphere interface, nonlinear interdependencies among components of an ecohydrological complex system can be inferred using multivariate high frequency time series observations. Information flow among these interacting variables allows us to represent the causal dependencies in the form of a directed acyclic graph (DAG). Here, we use high frequency multivariate data at 10 Hz from an eddy covariance instrument located at 25 m above agricultural land in the Midwestern US to quantify the evolutionary dynamics of this complex system using a sequence of DAGs by examining the structural dependency of information flow and the associated functional response. We investigate whether functional differences correspond to structural differences or if there are no functional variations despite the structural differences. We base our analysis on the hypothesis that causal dependencies are instigated through information flow, and the resulting interactions sustain the dynamics and its functionality. To test our hypothesis, we build upon causal structure analysis in the companion paper to characterize the information flow in similarly clustered DAGs from 3-min non-overlapping contiguous windows in the observational data. We characterize functionality as the nature of interactions as discerned through redundant, unique, and synergistic components of information flow. Through this analysis, we find that in turbulence at the biosphere–atmosphere interface, the variables that control the dynamic character of the atmosphere as well as the thermodynamics are driven by non-local conditions, while the scalar transport associated with CO and H 2 O is mainly driven by short-term local conditions.

58 GEOSCIENCES↗
DOE OSTI2021

CELAVI (Circular Economy Lifecycle Assessment and VIsualization) [SWR-20-87]

A circular economy emphasizes the efficient use of all resources (e.g., materials, land, water). Despite anticipated overall benefits to society, the transition to a circular economy is likely to create regional differences in impacts. Current tools are unable to fully evaluate these potential externalities, which will be important for informing research prioritization and regional decision making. The Circular Economy Lifecycle Assessment and VIsualization (CELAVI) framework allows stakeholders to quantify and visualize potential regional and sectoral transfers of impacts that could result from transitioning to a circular economy, with particular focus on energy materials. The framework uses system dynamics to model material flows for multiple circular economy pathways and decisions are based on learning-by-doing and are implemented via cost and strategic value of different circular economy pathways. It uses network theory to track the spatial and sectoral flow of functional units across a graph and discrete event simulation to to step through time and evaluate lifecycle assessment data at each time step. The framework is designed to be flexible and scalable to accommodate multiple energy materials and multiple energy technologies. The primary goal of CELAVI is to help answer questions about how material flows and environmental and economic impacts of energy systems might change if the circularity of energy systems increases.

Eberle, Annika↗
DOE OSTI2022

CELAVI (Circular Economy Lifecycle Assessment and VIsualization) v.1.3.1 9/30/2022 [SWR-20-87]

A circular economy emphasizes the efficient use of all resources (e.g., materials, land, water). Despite anticipated overall benefits to society, the transition to a circular economy is likely to create regional differences in impacts. Current tools are unable to fully evaluate these potential externalities, which will be important for informing research prioritization and regional decision making. The Circular Economy Lifecycle Assessment and VIsualization (CELAVI) framework allows stakeholders to quantify and visualize potential regional and sectoral transfers of impacts that could result from transitioning to a circular economy, with particular focus on energy materials. The framework uses system dynamics to model material flows for multiple circular economy pathways and decisions are based on learning-by-doing and are implemented via cost and strategic value of different circular economy pathways. It uses network theory to track the spatial and sectoral flow of functional units across a graph and discrete event simulation to to step through time and evaluate lifecycle assessment data at each time step. The framework is designed to be flexible and scalable to accommodate multiple energy materials and multiple energy technologies. The primary goal of CELAVI is to help answer questions about how material flows and environmental and economic impacts of energy systems might change if the circularity of energy systems increases.

Eberle, Annika↗
DOE OSTI2021

The impact of magnetic fields on momentum transport and saturation of shear-flow instability by stable modes

The Kelvin–Helmholtz (KH) instability of a shear layer with an initially uniform magnetic field in the direction of flow is studied in the framework of 2D incompressible magnetohydrodynamics with finite resistivity and viscosity using direct numerical simulations. The shear layer evolves freely, with no external forcing, and thus broadens in time as turbulent stresses transport momentum across it. As with hydrodynamic KH, the instability here features a conjugate stable mode for every unstable mode in the absence of dissipation. Stable modes are shown to transport momentum up its gradient, shrinking the layer width whenever they exceed unstable modes in amplitude. In simulations with weak magnetic fields, the linear instability is minimally affected by the field, but enhanced small-scale fluctuations relative to the hydrodynamic case are observed. These enhanced fluctuations coincide with increased energy dissipation and faster layer broadening, with these features more pronounced in simulations with stronger fields. These trends result from the magnetic field reducing the effects of stable modes relative to the transfer of energy to small scales. As field strength increases, stable modes become less excited, thus transporting less momentum against its gradient. Furthermore, the energy that would otherwise transfer back to the driving shear because of the stable modes is instead allowed to cascade to small scales, where it is lost to dissipation. Approximations of the turbulent state in terms of a reduced set of modes are explored. While the Reynolds stress is well-described using just two modes per wavenumber at large scales, the Maxwell stress is not.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Diffusioosmotic flow reversals due to ion–ion electrostatic correlations

Existing theories of diffusioosmosis have neglected ion–ion electrostatic correlations, which are important in concentrated electrolytes. Here, we develop a mathematical model to numerically compute the diffusioosmotic mobilities of binary symmetric electrolytes across low to high concentrations in a charged parallel-plate channel. We use the modified Poisson equation to model the ion–ion electrostatic correlations and the Bikerman model to account for the finite size of ions. We report two key findings. First, ion–ion electrostatic correlations can cause a unique reversal in the direction of diffusioosmosis. Such a reversal is not captured by existing theories, occurs at ≈ 0.4 M for a monovalent electrolyte, and at a much lower concentration of ≈ 0.003 M for a divalent electrolyte in a channel with the same surface charge. This highlights that diffusioosmosis of a concentrated electrolyte can be qualitatively different from that of a dilute electrolyte, not just in its magnitude but also its direction. Second, we predict a separate diffusioosmotic flow reversal, which is not due to electrostatic correlations but the competition between the underlying chemiosmosis and electroosmosis. This reversal can be achieved by varying the magnitude of the channel surface charge without changing its sign. However, electrostatic correlations can radically change how this flow reversal depends on the channel surface charge and ion diffusivity between a concentrated and a dilute electrolyte. Furthermore, the mathematical model developed here can be used to design diffusioosmosis of dilute and concentrated electrolytes, which is central to applications such as species mixing and separation, enhanced oil recovery, and reverse electrodialysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Nonperturbative Exploration of Near-Conformal Dynamics

This project had three major goals: Explore qheories of composite dark matter and composite Higgs bosons through the work of the Lattice Strong Dynamics (LSD) collaboration.; Extend lattice gauge theories to curved manifolds through the work of the Quantum Finite Elements (QFE) collaboration.; Explore normalizing flow neural networks for producing ensembles of lattice gauge theory configurations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Saturation of fishbone instability through zonal flows driven by energetic particle transport in tokamak plasmas

Gyrokinetic and kinetic-MHD simulations are performed for the fishbone instability in the DIII-D discharge #178631, chosen for validation of first-principles simulations to predict the energetic particle (EP) transport in an ITER prefusion baseline scenario. Fishbone modes are found to generate zonal flows, which dominate the fishbone saturation. The underlying mechanisms of the two-way fishbone-zonal flows nonlinear interplay are discussed in details. Numerical and analytical analyses identify the fishbone-induced EP redistribution as the dominant generation mechanism for zonal flows. The zonal flows modify the nonlinear dynamics of phase space zonal structures, which reduces the amount of EPs able to resonate with the mode, leading to an early fishbone saturation. Simulation results including zonal flows agree quantitatively with DIII-D experimental measurements of the fishbone saturation amplitude and EP transport, supporting this novel saturation mechanism by self- generated zonal flows. Moreover, the wave-particle mode-locking mechanism is shown to determine quantitatively the fishbone frequency down-chirping, as evident in GTC simulation results in agreement with predictions from analytical theory. Finally, the
fishbone-induced zonal flows are possibly responsible for the formation of an ion-ITB in the DIII-D discharge. Based on the low EP transport and the large zonal flow shearing rates associated with the fishbone instability in gyrokinetic simulations of the ITER scenario, it is conjectured that high performance scenarios could be designed in ITER burning plasmas through fishbone-induced ITBs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Insights into the interaction of nitrobenzene and the Ag(111) surface: A DFT study

Here, this study explores the potential of nitrobenzene as an anolyte material for nonaqueous redox flow batteries (RFBs) by theoretically examining its low-coverage adsorption behavior on neutral and charged Ag(111) model electrode surfaces. At the low coverage limit, DFT calculations show a preference for nitrobenzene to adsorb parallel to the surface, with the benzene ring and nitro group centered over HCP sites. Interactions between nitrobenzene and the surface were analyzed using induced charge density analysis, Bader charge analysis, and projected density of states (PDOS). It was found that nitrobenzene adsorbs primarily through van der Waals interactions with the surface. As nitrobenzene accumulates negative charge, the strength of adsorption diminishes. Understanding the electrode-electrolyte interface is crucial for enhancing RFB electrochemical performance, and this study sheds light on nitrobenzene's interaction with a model Ag electrode.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Elucidating the Chemical Pathways Responsible for the Sooting Tendency of 1 and 2-phenylethanol

Yield Sooting Index (YSI) measurements have shown that oxygenated aromatic compounds (OACs) tend to have lower YSI than aromatic hydrocarbon (AHC) compounds. For example, typical AHCs such as toluene and ethyl benzene have a YSI of 170 and 216, respectively, in contrast, OACs such as phenol and anisole have a YSI of 81 and 111, respectively. However, this trend is not always true as was observed for the structural isomers 1-phenylethanol (1PE, YSI=142) and 2-phenylethanol (2PE, YSI=207), where 2PE contains a YSI more representative of AHCs than OACs. We applied flow reactor experiments and density functional theory (DFT) calculations to examine how oxygen functionality present in 1PE and 2PE alters the reaction pathways leading to the observed difference in soot formation. It was determined that the proximity of the oxygen functional group to the aromatic ring determines whether the oxygen remains attached to the primary reacting species (for 1PE) or is eliminated early in the combustion sequence (for 2PE). For these alcohols, preservation of the oxygen in the molecule leads to further OACs, while loss of the oxygen leads to AHCs and benzyl radical. The direct pathways to AHCs and benzyl radical result in the higher YSI observed for 2PE.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Use of hydrodynamic theory to estimate electrical current redistribution in metals

Using the analogy between hydrodynamic and electrical current flow, we study herein how electrical current density j redistributes and amplifies due to two commonly encountered inhomogeneities in metals. First, we consider flow around a spherical resistive inclusion and find significant j amplification, independent of inclusion size. Hence, even μ m-scale inclusions can affect performance in applications by creating localized regions of enhanced Joule heating. Next, we investigate j redistribution due to surface roughness, idealized as a sinusoidal perturbation with amplitude A and wavelength λ . Theory predicts that j amplification is determined by the ratio A / λ , so that even “smooth” surface finishes (i.e., small A ) can generate significant amplification, if λ is correspondingly small. We compare theory with magnetohydrodynamic simulation to illustrate both the utility and limitations of the steady-state theory.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Atomistic insight into the effects of electrostatic fields on hydrocarbon reaction kinetics

Reactive Molecular Dynamics (MD) and Density Functional Theory (DFT) computations are performed to provide insight into the effects of external electrostatic fields on hydrocarbon reaction kinetics. By comparing the results from MD and DFT, the suitability of the MD method in modeling electrodynamics is first assessed. Results show that the electric field-induced polarization predicted by the MD charge equilibration method is in good agreement with various DFT charge partitioning schemes. Then, the effects of oriented external electric fields on the transition pathways of non-redox reactions are investigated. Results on the minimum energy path suggest that electric fields can cause catalysis or inhibition of oxidation reactions, whereas pyrolysis reactions are not affected due to the weaker electronegativity of the hydrogen and carbon atoms. MD simulations of isolated reactions show that the reaction kinetics is also affected by applied external Lorentz forces and interatomic Coulomb forces since they can increase or decrease the energy of collision depending on the molecular conformation. In addition, electric fields can affect the kinetics of polar species and force them to align in the direction of field lines. These effects are attributed to energy transfer via intermolecular collisions and stabilization under the external Lorentz force. The kinetics of apolar species is not significantly affected mainly due to the weak induced dipole moment even under strong electric fields. The dynamics and reaction rates of species are studied by means of large-scale combustion simulations of n-dodecane and oxygen mixtures. Results show that under strong electric fields, the fuel, oxidizer, and most product molecules experience translational and rotational acceleration mainly due to close charge transfer along with a reduction in their vibrational energy due to stabilization. This study will serve as a basis to improve the current methods used in MD and to develop novel methodologies for the modeling of macroscale reacting flows under external electrostatic fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Topology of the $O(3)$ non-linear sigma model under the gradient flow

The $O(3)$ non-linear sigma model (NLSM) is a prototypical field theory for QCD and ferromagnetism, featuring topological qualities. Though the topological susceptibility should vanish in physical theories, lattice simulations of the NLSM find that the topological susceptibility diverges in the continuum limit. We introduce a $\theta$-term and analyze the topological charge as a function of $\theta$ under the gradient flow. Our results show that divergence persists in the presence of the flow, even at non-zero $\theta$.

Thomas, Stuart↗
DOE OSTI2022

Assessing physics of ion temperature gradient turbulence via hierarchical reduced-model representations

In this work, the saturation physics of ion temperature gradient (ITG) turbulence is probed by studying how amplitudes and scalings with key parameters vary across a hierarchy of reduced models. The models derive from nonlinear fluid equations for toroidal ITG turbulence under approximations to the mode coupling interactions in wavenumber space and the representation of turbulent decorrelation. Mode coupling approximations include local-in-wavenumber treatments like the spectral density of flux in quasilinear theory, a truncation to three nonlinearly interacting waves, and the interactions in a cascade to high radial wavenumber mediated by a single zonal flow. Turbulent decorrelation treatments are based on the triplet correlation time with and without eddy damping. Model fidelity is assessed by the scalings and magnitudes of the squared amplitudes of unstable mode, stable mode, and zonal flow with respect to the flow-damping rate and temperature gradient. It is shown that all models reproduce fundamental scalings, provided they incorporate the coupling of unstable mode, stable mode, and zonal flow. Accurate amplitude prediction requires eddy damping in the triplet correlation time and proper representation of the zonal-flow drive by interactions associated with the radial wavenumber cascade.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Turbulence theories and statistical closure approaches

When discussing research in physics and in science more generally, it is common to ascribe equal importance to the three components of the scientific trinity: theoretical, experimental, and computational studies. This review will explore the future of modern turbulence theory by tracing its history, which began in earnest with Kolmogorov’s 1941 analysis of turbulence cascade and inertial range [A.N. Kolmogorov, Dokl. Akad. Nauk SSSR, 30, 299, (1941); 32, 19, (1941)]. The 80th Anniversary of Kolmogorov’s landmark study is a welcome opportunity to survey the achievements and evaluate the future of the theoretical approach of turbulence research. Over the years, turbulence theories have been critically important in laying the foundation of our understanding of the nature of turbulent flows. In particular, the Direct Interaction Approximation (DIA) [R.H. Kraichnan, J. Fluid Mech., 5, 497 (1959)] and its subsequent development, known as the statistical closure approach, can be identified as perhaps the most profound single advancement. The remarkable success of the statistical closure has furnished a platform to study such essential concepts as the energy transfer process and interacting scales, and the roles of the straining and sweeping motions. More recently, the quasi-Lagrangian formulation of V. L’vov & I. Procaccia and Kraichnan’s solvable passive scalar model provided powerful ways to explore another fundamental aspect of turbulent flows, the phenomena of intermittency, and the associated anomalous scaling exponents. In the meantime, the theory of fluid equilibria has been developed to describe the large-scale structures that can emerge from turbulent cascades of two-dimensional and geophysical flows at a later time. And yet, despite all these successes, analytical treatments suffer from mathematical complexities. As a result, the utility of theoretical approaches has been limited to relatively idealized flows. On the other hand, in recent decades, computational abilities and experimental facilities have reached an unprecedented scale. Looking beyond the horizon, the imminent deployment of exascale supercomputers will generate complete datasets of the entire flow field of key benchmark flows, allowing researchers to extract additional measurements concerning fully developed, complex turbulent flow fields far beyond those available from the statistical closure theories. Some other developments that could potentially influence the future course of turbulence theories include the advancement of machine learning, artificial intelligence, and data science; likely disruptions arising from the advent of quantum computation; and the increasingly prominent role of turbulence research in providing more accurate climate scientific data. Finally, turbulence theorists can leverage these developments by asking the right questions and developing advanced, sophisticated frameworks that will be able to predict and correlate vast amounts of data from the other two components of the trinity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

A resistive MHD model and simulation on plasma flow evolution in the presence of resonant magnetic perturbation in a tokamak

Nonaxisymmetric magnetic fields such as the intrinsic error field and the externally applied resonant magnetic perturbation (RMP) in a tokamak are known to influence the plasma momentum transport and flow evolution through plasma response, which itself strongly depends on the plasma flow as well. The nonlinear interaction between plasma response and flow has been previously modeled in the conventional error field theory with the “no-slip” condition, which has been recently extended to allow the “free-slip” condition. In this work, we further target this specific process and numerically simulate the nonlinear plasma response and flow evolution in the presence of a single-helicity RMP in a circular-shaped model tokamak configuration, based on the full resistive MHD model in the initial-value code NIMROD. Time evolution of the parallel (to k) flow or “slip frequency” profile and its asymptotic steady state obtained from the NIMROD simulations are compared with both conventional and extended nonlinear response theories. Here, k is the wave vector of the propagating island. Good agreement with the extended theory with free-slip condition has been achieved for the parallel flow profile evolution in response to RMP in all resistive regimes, whereas the difference from the conventional theory with the no-slip condition tends to diminish as the plasma resistivity approaches zero.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗