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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Modeling supercritical CO2 injection induced rupture of a minor fault embedded in a poroelastic layered reservoir-caprock system

CO2 injection for geologic carbon sequestration involves hydromechanical processes that lead to changes in fluid pressure and stresses that can activate existing faults. This paper presents a new method and workflow of modeling fault activation considering more complex three-dimensional geometry of natural faults using the TOUGH-FLAC multiphase fluid flow and geomechanical simulator. In this method and workflow, FLAC3D mechanical interfaces and TOUGH3 finite volume elements are discretized using computer aided design and gridding software along with a tailored mesh translation routine. The method and workflow are demonstrated with a model of a curved minor fault embedded in a poro-elastic layered reservoir-caprock system. The model is used for a comprehensive sensitivity analysis of fault responses to fault length, injection mass rate, injection schedule, well-fault distance, and well locations versus fault location. Four metrics (CO2 plume, shear state of fault, pressure and stress path at fault monitoring points) are selected to assess CO2 migration, pressure change, and the reactivation of faults. The results reveal that CO2 can bypass around the tip of the minor impermeable fault, building up pressure and poro-elastic stress on both sides that tends to impede fault rupture. Our study shows the benefit of carefully designing the injection to achieve the targeted final storage volume, starting at a relatively low rate for considerable time, and then ramping up the injection rate to the full rate of injection. The initial low injection has two distinct benefits: (1) it allows for the formation of an extensive CO2 plume with a much higher mobility through a low viscosity that will result in a lower pressure for a given injection rate, and (2) it allows for gradual build-up of horizontal poro-elastic stress within the reservoir that will tend to impede activation of steeply dipping faults. The injection scenario starting at a low injection rate, denoted here as conservative injection, can significantly reduce the risk of fault activation as high fluid mobility and reservoir strengthening poro-elastic stress has been established long before reaching the peak injection rates. Moreover, simultaneous injection in two injection wells on both sides of fault can provide further reservoir strengthening through poro-elastic stress buildup acting on a fault under normal faulting stress regime. The findings presented in the paper can provide practical and effective guidance on long-term, safe, and reliable geological CO2 storage.

Cao, Meng↗
DOE OSTI2021

Striving to translate shale physics across ten orders of magnitude: What have we learned?

Shales will play an important role in the successful transition of energy from fossil-based resources to renewables in the coming decades. Aside from being a significant source of low-carbon intensity fuels, like natural gas, they also serve as geologic seals of subsurface formations that may be used to isolate nuclear waste, sequester CO 2 , or store intermittent energy (e.g., solar hydrogen). Despite their importance, shales pose significant engineering and environmental challenges due to their nanoporous structure and extreme heterogeneity that spans at least ~10 orders of magnitude in spatial scale. Two challenges inhibit a system-level understanding: (1) the physics of fluid flow and phase behavior in shales are poorly understood due to the dominant molecular interactions between minerals and fluids under confinement, and (2) the apparent lack of scale separation that prevents a reliable (closed) description of the physics at any single scale of observation. In this review, we focus on the latter issue and discuss scale translation, which in its broadest sense is transforming data or simulations from one spatiotemporal scale to another. While effective scale translation is not exclusive to shales, but all geologic porous media, the need for it is especially acute in shales given their high degree of heterogeneity. Classical theories like homogenization, while indispensable, fail when scales are not separated. Other methods, like numerical upscaling, scale-translate in only one direction: small to large, but not the reverse, called downscaling. However, the confluence of advances in three areas are bringing challenging problems such as shales within reach: increased computational power and scalable algorithms; high-resolution imaging and multi-modal data acquisition; and machine learning to process massive amounts of data. While these advances equip geoscientists with a wide array of experimental and computational tools, no individual tool can probe the entire gamut of heterogeneity in shales. Their effective use, therefore, requires an ability to bridge between various data types obtained at different scales. The aim of this review is to present a coherent account of computational and experimental methods that may be used to achieve just that, i.e., to perform scale translation. We provide a broader definition of scale translation, one that transcends classical homogenization and upscaling methods, but is consistent with them and accommodates notions like downscaling and data translation. After a brief introduction to homogenization, we review hybrid methods, numerical upscaling and its recent extensions, multiscale computing, high-resolution imaging, and machine learning. We place particular emphasis on multiscale computing and propose an algorithmic framework to bridge between the pore (micro) and Darcy (macro) scales. Throughout the paper, we draw comparisons between the various methods and highlight their (often hidden) similarities, differences, benefits, and pitfalls. We finally conclude with two case studies on shales that exemplify some of the methods presented.

58 GEOSCIENCES↗
DOE OSTI2024

Sequential formulation of all‐way coupled finite strain thermoporomechanics for largely deformable gas hydrate deposits

We develop a numerically stable sequential formulation of thermoporomechanics for largely deformable gas hydrate deposits, extended from the fixed stress split of infinitesimal transformation. Constitutive equations are based on the total Lagrangian approach for both flow and geomechanics, including dynamic full tensor permeability and thermal conductivity updated from the deformation gradient. For space discretization, we take the cell-centered finite volume and node-based finite element method for flow and geomechanics, respectively. Then, we propose a sequential implicit method for all-way coupled thermoporomechanics, where the nonisothermal multiphase flow problem of gas hydrates is solved implicitly first and then the geomechanics problem is solved implicitly at the next step. During solution of the flow problem, we fix the rate of first Pioal total stress for numerical stability as well as apply porosity correction and entropy correction to account for geomechanical effects. We test numerical examples where flow and geomechanics parameters are based on deep oceanic gas hydrate deposits. When applying depressurization, even though the results between the infinitesimal transformation and finite strain geomechanics are similar in the early stages due to small deformation, we find differences between them in the late times as deformation becomes large. Accordingly, permeability and thermal conductivity tensors become nonisotropic full tensors although they are initially isotropic. Furthermore, we identify numerical stability of the developed sequential method from the test cases that exhibit the highly complex coupled gas hydrate systems with large deformation. Thus, the proposed sequential formulation can be applied in largely deformable gas hydrate systems.

42 ENGINEERING↗
DOE OSTI2025

Finite-volume quantization condition from the N/D representation

We propose a new model-independent method for determining hadronic resonances from lattice QCD. The formalism is derived from the general principles of unitarity and analyticity, as encoded in the N/D representation of a partial-wave two-body amplitude. The associated quantization condition relates the finite-volume spectrum to the infinite-volume numerator $\mathscr{N}$, used to reconstruct the scattering amplitude from dispersive relations. Unlike the original Lüscher condition, this new formalism is valid for energies coinciding with the left-hand cuts from arbitrary one- and multiparticle exchanges.

Dawid, Sebastian M. [Univ. of Washington, Seattle,↗
DOE OSTI2026

Finite-element boundary-integral simulation of thin wires and inhomogeneous penetrable bodies in subsurface multilayered anisotropic media

With the prevailing presence of drilling wells near the subsurface in mature oil and gas fields, the application of electromagnetic methods can be particularly challenging where the electromagnetic field is affected by the steel casing. In the past decades, borehole-to-surface and crosswell electromagnetic methods have been utilized for monitoring of reservoir and underground CO 2 storage. This paper presents a unified finite-element boundary-integral (FEBI) method capable of simultaneously modeling the complex electromagnetic interactions between thin metallic wires (representing steel casings) with 3D trajectory and arbitrary 3D inhomogeneous penetrable bodies (such as CO 2 plumes or hydrocarbon reservoirs) within anisotropic multilayered subsurface environments. Unlike existing approaches that treat these components separately or require dense discretization, or are limited to vertical wells, our unified formulation preserves flexible electromagnetic coupling while delivering improved computational efficiency. Assuming the background formation is multilayered anisotropic media, the surface integral equation method is applied to model the thin wires and boundaries of the inhomogeneous bodies. Meanwhile, the finite element method is applied to model the volume of inhomogeneous bodies. Here, the performance of the proposed FEBI method is assessed through comparison with reference numerical results and its practical significance is demonstrated through CO 2 plume monitoring scenarios.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Multidimensional Tests of a Finite-Volume Solver for MHD With a Real-Gas Equation of State

This work considers two algorithms of a finite-volume solver for the MHD equations with a real-gas equation of state (EOS). Both algorithms use a multistate form of Harten-Lax-Van Leer approximate Riemann solver as formulated for MHD discontinuities. This solver is modified to use the generalized sound speed from the real-gas EOS. Two methods are tested: EOS evaluation at cell centers and at flux interfaces where the former is more computationally efficient. A battery of 1D and 2D tests are employed: convergence of 1D and 2D linearized waves, shock tube Riemann problems, a 2D nonlinear circularly polarized Alfvén wave, and a 2D magneto-Rayleigh-Taylor instability test. The cell-centered EOS evaluation algorithm produces unresolvable thermodynamic inconsistencies in the intermediate states leading to spurious solutions while the flux-interface EOS evaluation algorithm robustly produces the correct solution. The linearized wave tests show this inconsistency is associated with the magnetosonic waves and the magneto-Rayleigh-Taylor instability test demonstrates simulation findings where the spurious solution leads to an unphysical simulation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Three-body resonances in the φ 4 theory

We study the properties of three-body resonances using a lattice complex scalar φ4 theory with two scalars, with parameters chosen such that one heavy particle can decay into three light ones. We determine the two- and three-body spectra for several lattice volumes using variational techniques, and then analyze them with two versions of the three-particle finite-volume formalism: the Relativistic Field Theory approach and the Finite-Volume Unitarity approach. We find that both methods provide an equivalent description of the energy levels, and we are able to fit the spectra using simple parametrizations of the scattering quantities. By solving the integral equations of the corresponding three-particle formalisms, we determine the pole position of the resonance in the complex energy plane and thereby its mass and width. We find very good agreement between the two methods at different values of the coupling of the theory.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Bridging Scales in Bioenergy and Catalysis: A Review of Mesoscale Modeling Applications, Methods, and Future Directions

Between the molecular and reactor scales, which are familiar to the chemical engineering community, lies an intermediate regime, here termed the “mesoscale,” where transport phenomena and reaction kinetics compete on similar time scales. Bioenergy and catalytic processes offer particularly important examples of mesoscale phenomena owing to their multiphase nature and the complex, highly variable porosity characteristic of biomass and many structured catalysts. In this review, we overview applications and methods central to mesoscale modeling as they apply to reaction engineering of biomass conversion and catalytic processing. A brief historical perspective is offered to put recent advances in context. Applications of mesoscale modeling are described, and several specific examples from biomass pyrolysis and catalytic upgrading of bioderived intermediates are highlighted. Methods including reduced order modeling, finite element and finite volume approaches, geometry construction and import, and visualization of simulation results are described; in each category, recent advances, current limitations, and areas for future development are presented. Owing to improved access to high-performance computational resources, advances in algorithm development, and sustained interest in reaction engineering to sustainably meet societal needs, we conclude that a significant upsurge in mesoscale modeling capabilities is on the horizon that will accelerate design, deployment, and optimization of new bioenergy and catalytic technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Separating Physics and Dynamics Grids for Improved Computational Efficiency in Spectral Element Earth System Models

Previous studies have shown that atmospheric models with a spectral element grid can benefit from putting physics calculations on a relatively coarse finite volume grid. Here we demonstrate an alternative high-order, element-based mapping approach used to implement a quasi-equal-area, finite volume physics grid in E3SM. Unlike similar methods, the new method in E3SM requires topology data purely local to each spectral element, which trivially allows for regional mesh refinement. Simulations with physics grids defined by 2 × 2, 3 × 3, and 4 × 4 divisions of each element are shown to verify that the alternative physics grid does not qualitatively alter the model solution. The model performance is substantially affected by the reduction of physics columns when using the 2 × 2 grid, which can increase the throughput of physics calculations by roughly 60%–120% depending on whether the computational resources are configured to maximize throughput or efficiency. A pair of regionally refined cases are also shown to highlight the refinement capability.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Advanced Finite-Volume Numerics and Source Term Assumptions for Kernel and G-Equation Modelling of Propane/Air Flames

Here G-Equation models represent propagating flame fronts with an implicit two-dimensional surface representation (level-set). Level-set methods are fast, as transport source terms for the implicit surface can be solved with finite-volume operators on the finite-volume domain, without having to build the actual surface. However, they include approximations whose practical effects are not properly understood. In this study, we improved the numerics of the FRESCO CFD code’s G-Equation solver and developed a new method to simulate kernel growth using signed distance functions and the analytical sphere-mesh overlap. We analyzed their role for simulating propane/air flames, using three well-established constant-volume configurations: a one-dimensional, freely propagating laminar flame; a disc-shaped, constant-volume swirl combustor; and torch-jet flame development through an orifice from a two-chamber device. We tested the explicit (sub-cycled) vs. implicit formulation for the standard transport operators (advection, diffusion, compressibility). In addition to the accurate flame swept-volume method for chemistry and species source term, we developed a more accurate estimator for the burnt/unburnt split cell composition. Then, we developed a signed-distance-function (SDF) based method which provides a more stable reinitialization of the level-set field at every time-step. We found that simplifying assumptions common to several G-Equation implementations, for straightforward terms such as compressibility and advection, lead to large errors in predicting the propagation of even laminar flames, with deviations up to ~300% in simulated vs. formulated flame speed. Conversely, the enhanced numerics enabled through the SDF field reinitialization and improved chemistry source term improve simulation stability and smooth flame propagation even with significantly larger solver time-steps.

42 ENGINEERING↗
DOE OSTI2022

Newton trust-region methods with primary variable switching for simulating high temperature multiphase porous media flow

Coupling multiphase flow with energy transport due to high temperature heat sources introduces significant new challenges since boiling and condensation processes can lead to dry-out conditions with subsequent re-wetting. The transition between two-phase and single-phase behavior can require changes to the primary dependent variables adding discontinuities as well as extending constitutive nonlinear relations to extreme physical conditions. Practical simulations of large-scale engineered domains lead to Jacobian systems with a very large number of unknowns that must be solved efficiently using iterative methods in parallel on high-performance computers. Performance assessment of potential nuclear repositories, carbon sequestration sites and geothermal reservoirs can require numerous Monte-Carlo simulations to explore uncertainty in material properties, boundary conditions, and failure scenarios. Due to the numerical challenges, standard NR iteration may not converge over the range of required simulations and require more sophisticated optimization method like trust-region. In this study, we use the open-source simulator PFLOTRAN for the important practical problem of the safety assessment of future nuclear waste repositories in the U.S. DOE geologic disposal safety assessment Framework. The simulator applies the PETSc parallel framework and a backward Euler, finite volume discretization. We demonstrate failure of the conventional NR method and the success of trust-region modifications to Newton’s method for a series of test problems of increasing complexity. Trust-region methods essentially modify the Newton step size and direction under some circumstances where the standard NR iteration can cause the solution to diverge or oscillate. Furthermore, we show how the Newton Trust-Region method can be adapted for Primary Variable Switching (PVS) when the multiphase state changes due to boiling or condensation. The simulations with high-temperature heat sources which led to extreme nonlinear processes with many state changes in the domain did not converge with NR, but they do complete successfully with the trust-region methods modified for PVS. This implementation effectively decreased weeks of simulation time needing manual adjustments to complete a simulation down to a day. Finally, we show the strong scalability of the methods on a single node and multiple nodes in an HPC cluster.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Applying Time-Parallelization to Turbulent Flows

Parallelization of the temporal domain is explored for the solution of turbulent flows. Multigrid reduction-in-time (MGRIT) is used to advance the large-scale fluid dynamics in time sequentially on the coarsest space-time grid but propagate the information in time parallel on all other levels. The goal of this process is to accurately and efficiently resolve the coarse-scale turbulence structure and use that to drive the fine-scales of the turbulent flow. The extra forcing from nonlinear multigrid facilitates the coupling and interaction between fine and coarse scales, through which the multiscale nonlinear physics is properly captured. Adaptive mesh refinement is employed to finely resolve only the regions with strong gradients, which provides further computational efficiency. The underlying computational fluid dynamics solver is a fourth-order finite-volume scheme with the standard 4-stage Runge-Kutta method. An advanced approach is devised and implemented to enable MGRIT to solve highly turbulent flows successfully. Furthermore, the method is applied to solve a Taylor-Green vortex problem and a doubleshear-layer turbulent mixing flow. Results are promising, validating that MGRIT with the filtering approach has the potential to efficiently solve general turbulent flows.

Computational Fluid Dynamics↗
DOE OSTI2022

A multi-resolution approach to hydraulic fracture simulation

Abstract We present a multi-resolution approach for constructing model-based simulations of hydraulic fracturing, wherein flow through porous media is coupled with fluid-driven fracture. The approach consists of a hybrid scheme that couples a discrete crack representation in a global domain to a phase-field representation in a local subdomain near the crack tip. The multi-resolution approach addresses issues such as the computational expense of accurate hydraulic fracture simulations and the difficulties associated with reconstructing crack apertures from diffuse fracture representations. In the global domain, a coupled system of equations for displacements and pressures is considered. The crack geometry is assumed to be fixed and the displacement field is enriched with discontinuous functions. Around the crack tips in the local subdomains, phase-field sub-problems are instantiated on the fly to propagate fractures in arbitrary, mesh independent directions. The governing equations and fields in the global and local domains are approximated using a combination of finite-volume and finite element discretizations. The efficacy of the method is illustrated through various benchmark problems in hydraulic fracturing, as well as a new study of fluid-driven crack growth around a stiff inclusion.

58 GEOSCIENCES↗
DOE OSTI2026

Lattice calculation of light meson radiative leptonic decays

In this work, we perform a lattice QCD calculation of the branching ratios and the form factors\r\nof radiative leptonic decays P →ℓνℓγ (P= π,K) using Nf = 2+1 domain wall fermion ensembles\r\ngenerated by the RBC and UKQCD collaborations at the physical pion mass. We adopt the\r\ninfinite-volume reconstruction (IVR) method, which extends lattice data to infinite volume and\r\neffectively controls the finite-volume effects. This study represents a first step toward a complete\r\ncalculation of radiative corrections to leptonic decays using the IVR method, including both real\r\nphoton emissions and virtual photon loops. For decays involving a final-state electron, collinear\r\nradiative corrections, enhanced by the large logarithmic factors such as ln(m2\r\nπ/m2e) and ln(m2K/m2e), can reach the level of O(10%) and are essential at the current level of theoretical and experimental precision. After including these corrections, our result for π →eνeγ agrees with the PIBETA measurement; for K →eνeγ, our results are consistent with the KLOE data and exhibit a 1.7σtension with E36; and for K →µνµγ, where radiative corrections are negligible, our results confirm the previously observed discrepancies between lattice results and the ISTRA/OKA measurements at large photon energies, and with the E787 results at large muon–photon angles.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Inverse Volume Scaling of Finite-Size Error in Periodic Coupled Cluster Theory

Coupled cluster theory is one of the most popular post-Hartree-Fock methods for molecular quantum chemistry. The finite-size error of the correlation energy in periodic coupled cluster calculations for three-dimensional insulating systems has been observed to satisfy the inverse volume scaling, even in the absence of any correction schemes. This is surprising, as simpler theories that utilize only a subset of the coupled cluster diagrams exhibit much slower decay of the finite-size error, which scales inversely with the length of the system. In this study, we review the current understanding of finite-size error in quantum chemistry methods for periodic systems. We introduce new tools that elucidate the mechanisms behind this phenomenon in the context of coupled cluster doubles calculations. This reconciles some seemingly paradoxical statements related to finite-size scaling. Our findings also show that singularity subtraction can be a powerful method to effectively reduce finite-size errors in practical quantum chemistry calculations for periodic systems. Published by the American Physical Society 2024

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Enhanced multiscale restriction-smoothed basis (MsRSB) preconditioning with applications to porous media flow and geomechanics

A novel method to enable application of the Multiscale Restricted Smoothed Basis (MsRSB) method to non M-matrices is presented. The original MsRSB method is enhanced with a filtering strategy enforcing M-matrix properties to enable the robust application of MsRSB as a preconditioner. Through applications to porous media flow and linear elastic geomechanics, the method is proven to be effective for scalar and vector problems with multipoint finite volume (FV) and finite element (FE) discretization schemes, respectively. Realistic complex (un)structured two- and three-dimensional test cases are considered to illustrate the method's performance.

58 GEOSCIENCES↗
DOE OSTI2021

Few-nucleon matrix elements in pionless effective field theory in a finite volume

Here, pionless effective field theory in a finite volume (FVEFT $\notπ$ ) is investigated as a framework for the analysis of multinucleon spectra and matrix elements calculated in lattice QCD (LQCD). By combining FVEFT π with the stochastic variational method, the spectra of nuclei with atomic number A ∈ {2, 3} are matched to existing finite-volume LQCD calculations at heavier-than-physical quark masses corresponding to a pion mass m $\notπ$ = 806 MeV , thereby enabling infinite-volume binding energies to be determined using infinite-volume variational calculations. Based on the variational wave functions that are constructed in this approach, the finite-volume matrix elements of various local operators are computed in FVEFT $\notπ$ and matched to LQCD calculations of the corresponding QCD operators in the same volume, thereby determining the relevant one- and two-body effective field theory counterterms and enabling an extrapolation of the LQCD matrix elements to infinite volume. As examples, the scalar, tensor, and axial matrix elements are considered, in addition to the magnetic moments and the isovector longitudinal momentum fraction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

DK/Dπ scattering and an exotic virtual bound state at the SU(3) flavour symmetric point from lattice QCD

Abstract ElasticS-wave scattering of a charm meson with a light pseudoscalar meson inJ P = 0 + is investigated in the flavour$$ \overline{\textbf{3}} $$ 3 ¯ ,6and$$ \overline{\textbf{15}} $$ 15 ¯ sectors at the SU(3) f flavour point using lattice QCD, working on three volumes withm π ≈ 700 MeV. Large bases of interpolating operators are employed to extract finite-volume spectra, which are subsequently used with the Lüscher method to provide constraints on infinite-volume scattering amplitudes. Examining the singularities of the amplitudes, theS-wave amplitude in the flavour$$ \overline{\textbf{3}} $$ 3 ¯ sector is found to contain a deeply bound state, strongly coupled to elastic threshold, corresponding to the$$ {J}^P={0}^{+}\ {D}_{s0}^{\ast }(2317) $$ J P = 0 + D s 0 ∗ 2317 . In the exotic flavour6sector a virtual bound state is found at$$ \sqrt{s_{\textrm{pole}}} $$ s pole = 2510 – 2610 MeV, roughly 40 – 140 MeV below threshold, whereas the$$ \overline{\textbf{15}} $$ 15 ¯ channel shows weak repulsion.

Physics↗