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At least 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Numerical Simulation of the Three-Phase Flow of a Bubble Interacting with the Steel–Slag Interface During the Secondary Refining Process

Gas stirring is an effective method for the secondary refining process of steel. The microphenomena among the phases of an argon bubble floating in steel and motion across the steel–slag interface were simulated and discussed with a sharp interface tracking method. A water-model experiment was set to validate the numerical model, and the experimental results showed agreement with the numerical model. A critical size for bubbles to pass the interface was found using the model.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Numerical simulations of chaotic and complex spatiotemporal patterns in fractional reaction–diffusion systems

The generalized fractional reaction–diffusion equations which exist in the form of noninteger order partial differential equations have now found wide application for illustrating important and useful physical phenomena, such as subdiffusive and superdiffusive scenarios. The space fractional derivatives are defined in the Riesz sense on the intervals 0 < α < 1 and 1 < α ≤ 2. We propose robust numerical techniques, such as a spectral representation of the fractional Laplacian operator in conjunction with the exponential time differencing method, and present the equivalent relationship between the Riesz fractional derivative and fractional Laplacian operator. We apply these techniques to numerically solve a range of chaotic processes, such as the Chua’s equations, Rössler system, Lorenz and Lorenz-type systems. Simulation results revealed various complex and spatiotemporal chaos, spiral chaos, intermittent chaos and spots patterns in two-dimensional space fractional reaction–diffusion problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

On the numerical algorithms of parametrization method for solving a two-point boundary-value problem for impulsive systems of loaded differential equations

A linear two-point boundary value problem for a system of loaded differential equations with impulse effect is investigated. Values in the previous impulse points are taken into consideration in the conditions of impulse effect. The considered problem is reduced to an equivalent multi-point boundary value problem for the system of ordinary differential equations with parameters. A numerical implementation of parametrization method is offered using the Runge–Kutta method of 4th-order accuracy for solving the Cauchy problems for ordinary differential equations. The constructed numerical algorithms are illustrated by examples.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Extending TOUGH + HYDRATE with a parallel particle transport simulator: numerical investigation of sand production during gas production from hydrate deposits

A new parallel code for simulating particle transport in porous media is integrated with the TOUGH + HYDRATE simulator to investigate sand production associated with gas production from unconsolidated gas hydrate-bearing sediments (HBS). Here, the parallel coupled simulator is named THMPT and uses the integral finite difference method to describe the Darcian and non-Darcian flow of fluids and heat transport, the finite element method to describe the associated geomechanical changes, and the discrete element method to track the trajectory of individual sand particles within the HBS. The THMPT simulator is written in Fortran, incorporates multiple optimized algorithms, and can comprehensively address the coupled flow, thermal, chemical, geomechanical, and particle transport processes that characterize the system behaviors during gas production from HBS. The simulator can capture all processes involved in sand particle transport in porous media, including sand detachment, collision, clogging (i.e., bridging), and migration. A benchmark case study of sand production in the course of depressurization-induced gas production from a representative HBS reveals various distinct microscopic particle migration mechanisms and the adverse impact of sand particle detachment, transport, and clogging. The numerical investigation also examines the effect of bottomhole pressure on mitigating sand production. The simulation results indicate that sand clogging near the wellbore significantly reduces permeability, decreasing gas production by at least 50%. Lastly, the efficiency of gravel packing in mitigating sand production is numerically evaluated, revealing that the structure of the porous media appears to profoundly influence the macroscopic motion behavior of sand particles and sand clogging characteristics.

discrete element method↗
DOE OSTI2018

Experimental Testing and Numerical Modeling of Ballistic Impact on S-2 Glass/SC 15 Composites

Here, the work presented in this paper details both an experimental program and an associated numerical modeling effort to characterize and predict the ballistic response of S-2 glass/SC15 epoxy composite panels. The experimental program consisted of ¼ inch diameter soft carbon steel spheres impacting ¼ and ½ inch thick flat composite panels at velocities ranging from 220 to 1570 m/s. High speed cameras were used to capture the impact event and resulting residual velocity of the spheres for each test configuration. After testing, each panel was inspected both visually and with ultrasonic C-scan techniques to determine the extent and depth of damage imparted on the panel by the impactor. The numerical modeling efforts utilized the anisotropic multi-constituent composite model (MCM) within the CTH shock physics hydrocode. The MCM model allows for evaluation of damage at the constituent level through continuum averaged stress and strain fields. The model also accounts for the inherent coupling of the equation of state and strength response that occurs in anisotropic composite materials. Finally, the simulation results are compared against the experimentally measured residual velocity as a quantitative metric and against the measured damage extent and patterns as a qualitative metric. The comparisons show good agreement in residual velocity and damage extent.

36 MATERIALS SCIENCE↗
DOE OSTI2019

2D numerical simulation of unsteady flows for large scale floods prediction in real time

The challenge of finding a compromise between computational time and level of accuracy and robustness has traditionally expanded the use simplified models rather than full two-dimensional (2D) models for flood simulation. This work presents a GPU accelerated 2D shallow water model for the simulation of flood events in real time. In particular, an explicit first-order finite volume scheme is detailed to control the numerical instabilities that are likely to appear when used in complex topography. The model is first validated with the benchmark test case of the Toce River (Italy) and numerical fixes are demonstrated to be necessary. The model is next applied to reproduce real events in a reach of the Ebro River (Spain) in order to compare simulation results with field data. The second case deals with a large domain (744 km 2 ) and long flood duration (up to 20 days) allowing an analysis of the performance and speed-up achieved by different GPU devices. We report the high values of fit between observed and simulated results as well as the computational times achieved are encouraging to propose the use of the model as forecasting system.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Numerical investigation of multiphase flow through self-affine rough fractures

Multiphase flow through fractures has great significance in subsurface energy recovery and gas storage applications. Different fracture and flow properties affect flow through a fracture which is difficult to control in laboratory experiments. Here, we perform lattice Boltzmann simulations in an ensemble of synthetically generated fractures. Drainage simulations are performed at different capillary numbers, wettability, and viscosity ratios. We track the invading front and quantify breakthrough saturations and show that roughness and wettability have a strong effect on fluid invasion through a complex fracture. Invading a more viscous fluid results in more stable displacement regardless of the capillary number while at very low capillary numbers, fluid migration is dependent on the inherent structure of the fracture. We develop a fluid displacement phase diagram in a single rough fracture and compare our results from that in the literature. Finally, we extend the phase diagrams across multiple fractures and demonstrate the importance of natural fracture features of roughness and wettability in identifying stable versus unstable displacement regimes during multiphase flow through rough fractures. Our work presents an end-to-end numerical pathway for testing on experimental data and expanding numerical data sets for testing combinations of different physical phenomenon and make valuable predictions on fluid flow through rough fractures.

02 PETROLEUM↗
DOE OSTI2016

Numerical implementation, verification and validation of two-phase flow four-equation drift flux model with Jacobian-free Newton–Krylov method

This study presents a numerical investigation on using the Jacobian-free Newton–Krylov (JFNK) method to solve the two-phase flow four-equation drift flux model with realistic constitutive correlations (‘closure models’). The drift flux model is based on Isshi and his collaborators’ work. Additional constitutive correlations for vertical channel flow, such as two-phase flow pressure drop, flow regime map, wall boiling and interfacial heat transfer models, were taken from the RELAP5-3D Code Manual and included to complete the model. The staggered grid finite volume method and fully implicit backward Euler method was used for the spatial discretization and time integration schemes, respectively. The Jacobian-free Newton–Krylov method shows no difficulty in solving the two-phase flow drift flux model with a discrete flow regime map. In addition to the Jacobian-free approach, the preconditioning matrix is obtained by using the default finite differencing method provided in the PETSc package, and consequently the labor-intensive implementation of complex analytical Jacobian matrix is avoided. Extensive and successful numerical verification and validation have been performed to prove the correct implementation of the models and methods. Code-to-code comparison with RELAP5-3D has further demonstrated the successful implementation of the drift flux model.

42 ENGINEERING↗
DOE OSTI2017

Numerical comparison of bubbling in a waste glass melter

Radioactive tank waste is scheduled for vitrification at the Hanford Tank Waste Treatment and Immobilization Plant, also known as the Vit Plant, being constructed at the Hanford Site. Testing of the pilot-scale, joule-heated DuraMelter 1200 at the Vitreous State Laboratory has shown that bubbling increases the melt rate, and as a result, melter throughput. Computational fluid dynamics (CFD) models of this pilot-scale waste glass melter were developed to improve our understanding of the processes that occur within the melter to aid in process optimization and troubleshooting of the Vit Plant melters. Unfortunately, model validation is complicated by the difficulty of obtaining suitable experimental data for operational melters attributed to the large-scale, radioactivity and high temperatures at which these melters are operated. This study focuses on confirming the fidelity of the CFD models to accurately reproduce the bubbling behavior. Because of the paucity of experimental data at the resolution required for CFD validation, a code-to-code comparison was used to evaluate two common approaches for simulating flows of immiscible fluids on numerical grids and resolving multiphase interfaces. Here, the volume of fluid and level set methods are used to track the dynamically evolving interfaces between the molten glass and the air bubbles. To aid in the verification of the results of these codes, a comparison of the bubble behavior, growth, and frequency of bubble generation are presented and a grid convergence study is performed for the two approaches. In addition to comparing the numerical results to available experimental data and observations from pilot-scale testing, the results are evaluated in relation to laboratory experiments with bubbles injected into viscous fluids, empirical correlations obtained from the published literature, and the basic laws of fluid dynamics. Furthermore, the results of this work can assist in validating waste glass melter models and provide a better understanding of the flow patterns within the WTP melters.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Numerical simulation of involute-plate research reactor flow behavior using RANS, LES and DNS

This paper investigates the flow behavior of involute-plate research reactors by performing Reynolds-Averaged Navier Stokes simulation (RANS), Large Eddy Simulation (LES) and Direct Numerical Simulation (DNS) of the channel flow between fuel plates. By modeling turbulence with different numerical approaches, this study provides data with three levels of fidelity. For the RANS simulation, three widely used turbulence models, i.e., k-ε, k-ω, Reynolds Stress Turbulence model (RST) are applied by using the commercial CFD code STAR-CCM +. For LES and DNS, the open-source CFD code, Nek5000, is used given its outstanding scalability on High Performance Computer (HPC) and high-order technique. The results from RANS simulations are compared with that from LES and DNS for benchmarking. Both macroscale parameters and turbulence statistics, such as velocity magnitude, lateral velocity and turbulence kinetic energy, are presented and analyzed. The results from RANS simulation achieve good agreement with LES and DNS on velocity and turbulence kinetic energy prediction. The RST turbulence model predicts the most similar flow pattern of lateral velocity as compared to LES and DNS. The Lambda-2 (λ2) criterion with a reasonable threshold is used to demonstrate the instantaneous vortices distribution in the involute channel from both LES and DNS calculation. The DNS simulation captures more detailed turbulence especially near the corner, which explains the discrepancy between LES and DNS results near the corner. The normalized RMS error are defined and calculated to assess the performance of those turbulence models. The RST model captures the anisotropic feature of turbulence, which enable it to outperform other turbulence models for predicting the flow behavior in an involute channel. Although some discrepancies are found between LES and DNS results in the corner, the overall deviations between LES and DNS are found to be small. In conclusion, given that the computational cost of DNS calculation is an order of magnitude higher, using LES data for benchmarking RANS model is a cost-effective approach.

DNS↗
DOE OSTI2018

Two patterns of PT-symmetry breakdown in a non-numerical six-state simulation

Highlights: • Hot topic (PT symmetry breakdown in quantum theory) studied. • Next to elementary toy model considered. • Characteristic features (like quantum phase transitions) sampled. • Surprisingly, the results are non-numerical. • The method (inverse-function treatment) is brand new. - Abstract: Three-parametric family of non-Hermitian but PT-symmetric six-by-six matrix Hamiltonians H{sup (6)}(x,y,z) is considered. The PT-symmetry remains spontaneously unbroken (i.e., the spectrum of the bound-state energies remains real so that the unitary-evolution stability of the quantum system in question is shown guaranteed) in a non-empty domain D{sup (physical)} of parameters x,y,z. The construction of the exceptional-point (EP) boundary ∂D{sup (physical)} of the physical domain is preformed using an innovative non-numerical implicit-function-construction strategy. The topology of the resulting EP boundary of the spontaneous PT-symmetry breakdown (i.e., of the physical “horizon of stability”) is shown similar to its much more elementary N=4 predecessor. Again, it is shown to consist of two components, viz., of the region of the quantum phase transitions of the first kind (during which at least some of the energies become complex) and of the quantum phase transitions of the second kind (during which some of the level pairs only cross but remain real).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

A numerical investigation on methane combustion and emissions from a natural gas-diesel dual fuel engine using CFD model

Natural gas (NG)-diesel dual fuel engines have been criticized for their high emissions of unburned methane. The past research on methane emissions from dual fuel engines has focused on the measurement of methane concentration in exhaust gases. The development of approaches capable of minimizing methane emissions requests the detailed spatial distribution of methane in-cylinder during the combustion and post combustion processes. However, it is difficult to experimentally measure the spatial distribution of methane in-cylinder. Here this research presents a numerical study on the combustion process of a NG-diesel dual fuel engine using the computational fluids dynamics (CFD) model CONVERGE coupled with a reduced primary reference fuel (PRF) mechanism. The model was validated against the heat release process and the emissions of nitrogen oxide, methane and carbon monoxide measured in a single cylinder dual fuel engine. The validated CFD model was applied to investigate the combustion of methane and n-heptane and the spatial distribution of methane in the dual fuel engine. This is most likely the first attempt to visualize the spatial distribution of methane in dual fuel engines using CFD. The objective of this study is to numerically simulate the methane combustion process, especially the methane present outside the pilot spray, quantify the methane combustion in each combustion stage, and visualize the spatial methane distribution in cylinder. The results showed that the momentum produced by the pilot fuel injection and combustion pushed the combustion products of pilot fuel and methane within the pilot spray plume toward the unburned methane-air mixture. Such a movement enhanced the mixing of the hot combustion products and the relatively cold unburned methane-air mixture during the main combustion process and dominated the combustion of methane presented outside the pilot fuel spray plume. Based on the simulation results at a low load condition (4.05 bar), the main combustion process consumed 43–53% of the methane fumigated into the intake mixture. The post-combustion oxidation process consumed 17–29% of the intake methane, which was 36.2–51.8% methane that survived the main combustion process. In comparison, 27–35% methane emitted the engine without participating the combustion process. The unburned methane at exhaust valve opening was mainly observed at the center of the cylinder. In comparison, the contribution of the crevice and boundary layer around the cylinder liner to methane emissions was relatively small. The slip of methane through the dual fuel engines was due to the fact that the premixed mixture was too lean to support the propagation of the turbulent flame initiated by the pilot fuel and the lack of pilot fuel vapor reaching the center of the combustion chamber because of the geometric limitations of the fuel injection system and the reduced mass of pilot fuel injected into the cylinder. The approaches aiming to enhance the combustion of methane and minimize methane emissions from dual fuel engines should focus on those capable of increasing the volume of pilot fuel vapor formed after injected into the cylinder.

42 ENGINEERING↗
DOE OSTI2026

Demonstration of gold nanorod systems for enhanced total efficiency: Experimental and numerical analysis

This study investigates the photothermal performance of gold nanorods engineered to exhibit longitudinal plasmon resonances at 695 nm, 780 nm, and 970 nm. The work combines synthesis, structural characterization, extinction measurements, numerical modeling, and controlled temperature experiments to quantify how nanorod geometry, resonance tuning, concentration, and chamber shape jointly influence heat generation. Transmission electron microscopy confirms that increasing nanorod aspect ratio systematically shifts the longitudinal plasmon peak toward the near-infrared region. Extinction measurements show strong agreement with theoretical predictions, validating the numerical model across two independent datasets. Three chamber geometries were tested under laser excitation at 640 nm, 808 nm, and 980 nm: an ascending stepped base, a flat base, and a descending stepped base. Without nanorods, the ascending geometry produced the highest efficiency due to enhanced natural convection. After introducing gold nanorods, all geometries exhibited substantial thermal enhancement, with total efficiencies exceeding 20%. The strongest improvement was obtained for nanorods resonant at 780 nm with a mass concentration of 4.6 mg/mL implemented on the descending stepped-base geometry. This performance resulted from the combined effect of spectral overlapping with the 808 nm laser, the highest nanorod concentration, and localized heat accumulation that intensified buoyancy-driven flow. The findings demonstrate that total efficiency is governed by a synergistic interplay between optical resonance, nanoparticle concentration, and macroscopic chamber design, revealing the system-level coupling between nanoscale plasmonic absorption and macroscale heat-transfer phenomena. The results provide a validated framework for tuning nanoscale plasmonic absorbers and optimizing thermal systems for applications requiring efficient light-to-heat conversion.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Investigation of the effect of aggregates' morphology on concrete creep properties by numerical simulations

Prestress losses due to creep of concrete is a matter of interest for long-term operations of nuclear power plants containment buildings. Experimental studies by Granger (1995) have shown that concretes with similar formulations have different creep behaviors. The aim of this paper is to numerically investigate the effect of size distribution and shape of elastic inclusions on the long-term creep of concrete. Several microstructures with prescribed size distribution and spherical or polyhedral shape of inclusions are generated. By using the 3D numerical homogenization procedure for viscoelastic microstructures proposed by Šmilauer and Bažant (2010), it is shown that the size distribution and shape of inclusions have no measurable influence on the overall creep behavior. Moreover, a mean-field estimate provides close predictions. An Interfacial Transition Zone was introduced according to the model of Nadeau (2003). It is shown that this feature of concrete's microstructure can explain differences between creep behaviors.

36 MATERIALS SCIENCE↗
DOE OSTI2020

The second-generation Shifted Boundary Method and its numerical analysis

Recently, the Shifted Boundary Method (SBM) was proposed within the class of unfitted (or immersed, or embedded) finite element methods. By reformulating the original boundary value problem over a surrogate (approximate) computational domain, the SBM avoids integration over cut cells and the associated problematic issues regarding numerical stability and matrix conditioning. Accuracy is maintained by modifying the original boundary conditions using Taylor expansions. Hence the name of the method, that shifts the location and values of the boundary conditions. In this article, we present enhanced variational SBM formulations for the Poisson and Stokes problems with improved flexibility and robustness. These simplified variational forms allow to relax some of the assumptions required by the mathematical proofs of stability and convergence of earlier implementations. First, we show that these new SBM implementations can be proved asymptotically stable and convergent even without the rather restrictive assumption that the inner product between the normals to the true and surrogate boundaries is positive. Second, we show that it is not necessary to introduce a stabilization term involving the tangential derivatives of the solution at Dirichlet boundaries, therefore avoiding the calibration of an additional stabilization parameter. Finally, we prove enhanced L 2 -estimates without the cumbersome assumption – of earlier proofs – that the surrogate domain is convex. Instead we rely on a conventional assumption that the boundary of the true domain is smooth, which can also be replaced by requiring convexity of the true domain. The aforementioned improvements open the way to a more general and efficient implementation of the Shifted Boundary Method, particularly in complex three-dimensional geometries. We complement these theoretical developments with numerical experiments in two and three dimensions.

42 ENGINEERING↗
DOE OSTI2016

Benchmark problems for numerical implementations of phase field models

Here, we present the first set of benchmark problems for phase field models that are being developed by the Center for Hierarchical Materials Design (CHiMaD) and the National Institute of Standards and Technology (NIST). While many scientific research areas use a limited set of well-established software, the growing phase field community continues to develop a wide variety of codes and lacks benchmark problems to consistently evaluate the numerical performance of new implementations. Phase field modeling has become significantly more popular as computational power has increased and is now becoming mainstream, driving the need for benchmark problems to validate and verify new implementations. We follow the example set by the micromagnetics community to develop an evolving set of benchmark problems that test the usability, computational resources, numerical capabilities and physical scope of phase field simulation codes. In this paper, we propose two benchmark problems that cover the physics of solute diffusion and growth and coarsening of a second phase via a simple spinodal decomposition model and a more complex Ostwald ripening model. We demonstrate the utility of benchmark problems by comparing the results of simulations performed with two different adaptive time stepping techniques, and we discuss the needs of future benchmark problems. The development of benchmark problems will enable the results of quantitative phase field models to be confidently incorporated into integrated computational materials science and engineering (ICME), an important goal of the Materials Genome Initiative.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Applying a Compact Porous Media Model to Numerically Derive Resistance Coefficients for Lattice Structures

Additive Manufacturing allows for exploring various geometries to achieve specific engineering criteria. Lattices are one geometry with unique properties, including being periodically repeating structures which allow flow through them to be represented as a porous media according to Darcy-Forchheimer equations. These equation’s coefficients are generally experimentally derived, but this work demonstrates the ability to numerically derive them with CFD. Simulations were performed using three-dimensional stead state Reynolds-averaged Navier-Stokes with a k-ω Shear Stress Transport turbulence model using Ansys Fluent. Three lattice geometries were investigated and drag coefficients were derived. The method was validated against externally published data for similar geometries demonstrating strong agreement, and grid convergence for all simulations was calculated with a Grid Convergence Index method. Wall roughness is demonstrated to have a non-negligible impact on results and roughness values are considered for the primary focus Octahedral geometry where both smooth wall and rough wall coefficients were derived. The porosity coefficients for the Octahedral geometry at 1.0 [m/s] were found to be 2.89×10 6 and 2.90×10 6 [1/(Pa*m*s)] for the permeability coefficients, 6.37×10 1 and 5.44×10 1 [m 2 /kg] for the inertial resistance coefficients, and with a max pressure drop of 5116.7 [Pa] and 4429.5 [Pa] for the smooth walls and rough walls, respectively. The derived numerical method enables rapid exploration and optimization of new lattice designs for diverse engineering applications.

42 ENGINEERING↗
DOE OSTI2018

An experimental and numerical study of wellbore leakage mitigation using pH-triggered polymer gelant

The potential leakage of hydrocarbon fluids or carbon dioxide from subsurface formations is a primary concern in wellbore integrity, oil and gas production, and CO 2 storage. Leaky wells with fractured cement or debonded microannuli are common sources of subsurface fluid leakage. The hydrocarbon fluid or CO 2 can migrate through such pathways to shallower formations and ultimately to surface. Cement fractures may have apertures on the order of microns, which are difficult to seal with typical workover techniques. A material that provides low viscosity during the injection but much higher viscosity after injection, with a minimum pressure gradient to yield flow at the target zone, is a potentially effective approach to seal the leakage pathways through cement fractures. pH-triggered polymers are such a material: aqueous solutions with low viscosity at low pH, containing pH-sensitive microgels which viscosify upon neutralization to become highly swollen gels with substantial yield stress that can block fluid flow. For the wellbore leakage application, the large alkalinity of wellbore cement provides the required neutralization. Our coreflood and rheological experiments show that pH-triggered polymer sealants such as polyacrylic acid polymer provide a robust seal if the process is properly designed; however, its long-term applicability depends on the dynamic geochemical environment of the wellbore. The process comprises three stages: (1) injection of a chelating agent as the preflush to ensure a favorable environment for the polymer gel, (2) injection of polymer solution, and (3) shut-in for the polymer gelation. A systematic study was done to understand the conditions under which the polymer gel remains stable and effectively seals the leakage pathways. A numerical model, based on polymer rheological properties and governing mechanisms observed in the laboratory experiments, was developed to simulate the reactive flow and transport of pH-triggered polymers in narrow fractures. Comparison with experiments shows a generally good agreement, despite the relative simplicity of the model. The numerical model was used to investigate further the underlying mechanisms of the process. The results can be used to design effectively the remediation process for a known fracture aperture size of the target zone.

42 ENGINEERING↗