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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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Open source implementation of glued sphere discrete element method and nonspherical biomass fast pyrolysis simulation

Here, in this research, a glued-sphere Discrete Element Method (DEM) method was implemented in the open-source, Computational Fluid Dynamics (CFD) software MFiX. The implementation was verified using a cylinder-wall collision and then validated by simulating the packing and fluidization of non-spherical particles. The validated code was applied to simulate fast pyrolysis of non-spherical biomass particles in a bubbling fluidized bed. The glued sphere occupancy ratio was proposed to quantify the quality of shape resolution using glued sphere. Shape resolution showed significant influence on the packing height in the simulation of particle packing and an occupancy ratio of 80 % was recommended. Its influence is minor in fully fluidized bed but can be 8 times higher in fixed fluidized bed. Three tested heat transfer models predicted similar yields of elongated biomass fast pyrolysis. The solver developed in this research can be used to simulate other multiphase reacting flows involving non-spherical particles.

42 ENGINEERING↗
DOE OSTI2022

Very small-scale, segregating-fluidized-bed experiments: A dataset for CFD-DEM validation and uncertainty quantification

IWe report fluidization experiments were conducted on a small scale and with a rapid response (short duration) to enable corresponding simulations at low-computational cost. Rise times are reported for four or fewer polyethylene particles (intruders) in an air-fluidized bed of ~5000 group D glass beads. Experimental inputs were completely characterized—particle properties, system dimensions and operating conditions—which is necessary for validating computational fluid mechanics (CFD)-discrete element method (DEM) including a comprehensive uncertainty quantification (UQ) analysis. Input uncertainties are reported as bounds or cumulative distribution functions of measured values. The staggering number of simulations required to complete a UQ analysis (~O[10 4 ] simulations corresponding to ~5 uncertain inputs) motivates this study. These segregating-bed experiments are designed to permit analogous CFD-DEM simulations to complete in less than a day on a single (~2.5 GHz) computational processor unit (CPU). Segregation times are reported for several operating conditions, intruder sizes, and initial configurations, providing a rich dataset for numerical model testing, validation and UQ.

42 ENGINEERING↗
DOE OSTI2018

Numerical study of multiscale compaction-initiated detonation

A multiscale model of heterogeneous condensed-phase explosives is examined computationally to determine the course of transient events following the application of a piston-driven stimulus. The model is a modified version of that introduced by Gonthier (Combust Sci Technol 175(9):1679–1709, 2003. https://doi.org/10.1080/00102200302373) in which the explosive is treated as a porous, compacting medium at the macro-scale and a collection of closely packed spherical grains capable of undergoing reaction and diffusive heat transfer at the meso-scale. A separate continuum description is ascribed to each scale, and the two scales are coupled together in an energetically consistent manner. Following piston-induced compaction, localized energy deposition at the sites of intergranular contact creates hot spots where reaction begins preferentially. Reaction progress at the macro-scale is determined by the spatial average of that at the grain scale. A parametric study shows that combustion at the macro-scale produces an unsteady detonation with a cyclical character, in which the lead shock loses strength and is overtaken by a stronger secondary shock generated in the partially reacted material behind it. Finally, the secondary shock in turn becomes the new lead shock and the process repeats itself.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Ejecta transport, breakup and conversion

Here, we report experimental results from an initial study of reactive and nonreactive metal fragments—ejecta—transporting in vacuum, and in reactive and nonreactive gases. We postulate that reactive metal fragments ejected into a reactive gas, such as H 2 , will break up into smaller fragments in situations where they are otherwise hydrodynamically stable in a nonreactive gas such as He. To evaluate the hypothesis we machined periodic perturbations onto thin Ce and Zn coupons and then explosively shocked them to eject hot, micron-scale fragments from the perturbations. The ejecta masses were diagnosed with piezoelectric pressure transducers, and their transport in H 2 and He was imaged with visible and infrared (IR) cameras. Because Ce + H 2 → CeH 2 + ΔH, where ΔH is the enthalpy of formation, an observed increase of the relative IR (radiance) temperature T R between the Ce–H 2 and Ce–He gas systems can be used to estimate the amount of Ce that converts to CeH 2 . As a result, the experiments sought to determine whether dynamic chemical effects should be included in ejecta-transport models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Pore-scale capillary pressure analysis using multi-scale X-ray micromotography

Here, a multi-scale synchrotron-based X-ray microtomographic dataset of residually trapped air after gravity-driven brine imbibition was acquired for three samples with differing pore topologies and morphologies; image volumes were reconstructed with voxel sizes from 4.44 µm down to 0.64 µm. Capillary pressure distributions among the population of trapped ganglia were investigated by calculating interfacial curvature in order to assess the potential for remobilization of residually-trapped non-wetting ganglia due to differences in capillary pressure presented by neighbor ganglia. For each sample, sintered glass beads, Boise sandstone and Fontainebleau sandstone, sub-volumes with different voxel sizes were analyzed to quantify air/brine interfaces and interfacial curvatures and investigate the effect of image resolution on both fluid phase identification and curvature estimates. Results show that the method developed for interfacial curvature estimation leads to reliable capillary pressure estimates for gas ganglia. Higher resolution images increase confidence in curvature calculations, especially for the sandstone samples that display smaller gas-brine interfaces which are then represented by a higher number of voxels when imaged with a micron or sub-micron voxels size. The analysis of sub-volumes from the Boise and Fontainebleau dataset highlights the presence of a residually-trapped gas phase consisting of ganglia located in one or few pores and presenting significantly different capillary pressures, especially in the case of Fontainebleau sandstone. As a result, Ostwald ripening could occur, leading to gas transfer from ganglia with higher capillary pressure to surrounding ganglia with lower capillary pressures. More generally, at the pore-scale, most gas ganglia do present similar capillary pressures and Ostwald ripening would then not represent a major mechanism for residually-trapped gas transfer and remobilization.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Model-parallel Fourier neural operators as learned surrogates for large-scale parametric PDEs

Fourier neural operators (FNOs) are a recently introduced neural network architecture for learning solution operators of partial differential equations (PDEs), which have been shown to perform significantly better than comparable deep learning approaches. Once trained, FNOs can achieve speed-ups of multiple orders of magnitude over conventional numerical PDE solvers. However, due to the high dimensionality of their input data and network weights, FNOs have so far only been applied to two-dimensional or small three-dimensional problems. To remove this limited problem-size barrier, we propose a model-parallel version of FNOs based on domain-decomposition of both the input data and network weights. Here, we demonstrate that our model-parallel FNO is able to predict time-varying PDE solutions of over 2.6 billion variables on Perlmutter using up to 512 A100 GPUs and show an example of training a distributed FNO on the Azure cloud for simulating multiphase CO 2 dynamics in the Earth’s subsurface.

58 GEOSCIENCES↗
DOE OSTI2017

Constrained reduced-order models based on proper orthogonal decomposition

A novel approach is presented to constrain reduced-order models (ROM) based on proper orthogonal decomposition (POD). The Karush–Kuhn–Tucker (KKT) conditions were applied to the traditional reduced-order model to constrain the solution to user-defined bounds. The constrained reduced-order model (C-ROM) was applied and validated against the analytical solution to the first-order wave equation. C-ROM was also applied to the analysis of fluidized beds. Lastly, it was shown that the ROM and C-ROM produced accurate results and that C-ROM was less sensitive to error propagation through time than the ROM.

42 ENGINEERING↗
DOE OSTI2020

High pressure/high temperature multiphase simulations of dodecane injection to nitrogen: Application on ECN Spray-A

The present work investigates the complex phenomena associated with pressure/high temperature dodecane injection for the Engine Combustion Network (ECN) Spray-A case, employing more elaborate thermodynamic closures, to avoid well known deficiencies concerning density and speed of sound prediction using traditional cubic models. A tabulated thermodynamic approach is proposed here, based on log 10 (p)-T tables, providing very high accuracy across a large range of pressures, spanning from 0 to 2500 bar, with only a small number of interpolation points. The tabulation approach is directly extensible to any thermodynamic model, existing or to be developed in the future. Here NIST REFPROP properties are used, combined with PC-SAFT Vapor-Liquid-Equilibrium to identify the liquid in mixtures penetration, hence avoiding the use of an arbitrary threshold for mass fraction. Identified liquid and vapour penetration are compared against experimental data from the ECN database showing a good agreement, within approximately 3–8% for axial penetration of liquid, 2% for vapor axial penetration and within experimental uncertainty for radial distribution of mass fraction. Analysis of the vortex evolution indicates that driving mechanisms behind the jet break-up are vortex tilting/stretching, then baroclinic torque, leading to Rayleigh-Taylor instabilities, closely followed by vortex dilation and finally viscous effects.

42 ENGINEERING↗
DOE OSTI2016

Dynamic simulation of CO 2 -injection-induced fault rupture with slip-rate dependent friction coefficient

It is known that poro-elastic stress and effective stress reduction associated with deep underground fluid injection can potentially trigger shear rupture along pre-existing faults. We modeled an idealized CO 2 injection scenario, to assess the effects on faults in the first phase of a generic CO 2 aquifer storage operation. We used coupled multiphase fluid flow and geomechanical numerical modeling to evaluate the stress and pressure perturbations induced by fluid injection and the response of a nearby normal fault. Slip-rate dependent friction and inertial effects have been taken into account during rupture. Contact elements have been used to take into account the frictional behavior of the rupture plane. We investigated different scenarios of injection rate to induce rupture on the fault, employing various fault rheologies. Published laboratory data on CO 2 -saturated intact and crushed rock samples, representative of a potential target aquifer, sealing formation and fault gouge, have been used to define a scenario where different fault rheologies apply at different depths. Nucleation of fault rupture takes place at the bottom of the reservoir, in agreement with analytical poro-elastic stress calculations, depending on injection-induced reservoir inflation and the tectonic stress scenario. For the stress state considered here, the first triggered rupture always produces the largest rupture length and slip magnitude, both of which correlate with the fault rheology. Velocity weakening produces larger ruptures and generates larger magnitude seismic events. Heterogeneous faults have been considered including velocity-weakening or velocity strengthening sections inside and below the aquifer, with the upper sections being velocity-neutral. Nucleation of rupture in a velocity-strengthening section results in a limited rupture extension, both in terms of maximum slip and rupture length. For a heterogeneous fault with nucleation in a velocity-weakening section, the rupture may propagate into the overlying velocity-neutral section, if the extent of velocity-weakening and associated friction drop are large enough.

58 GEOSCIENCES↗
DOE OSTI2021

A micromechanical hydro-mechanical-damage coupled model for layered rocks considering multi-scale structures

An anisotropic Hydro-Mechanical-Damage coupled model was established in the framework of thermodynamics for saturated layered rocks, which contain arbitrarily-distributed cracks of smaller scales and orientated bedding planes of much larger scales. Here, the proposed model considers the anisotropic damage growth and frictional sliding of cracks and shear sliding and dilatancy of bedding planes, as well as the interaction between cracks and bedding planes. Numerical implementation of the nonlinear coupled model was developed based on TOUGHREACT, which is a well-established simulator for multiphase fluid flow and reactive transport analysis. The proposed model was first validated with laboratory water injection test results on rock blocks, and then used to study the effects of injection rates, in situ stresses and bedding planes on fluid injection processes at the field scale, demonstrating the importance to consider the variation of multi-scale structures for better understanding the coupled Hydro-Mechanical responses in layered rocks.

58 GEOSCIENCES↗
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 OSTI2025

Factors controlling injection-induced rupture of intersecting faults during geological sequestration of CO 2

This study addresses coupled multiphase fluid flow and geomechanics effects on potential fault activation associated with subsurface CO 2 injection around intersecting faults. An enhanced fault-representation model is used to capture geomechanical responses of two intersecting faults with finite length during CO 2 injection. The faults are embedded in a strike-slip stress regime of a caprock-reservoir-basement system with the faults represented by zero-thickness interfaces with adjacent finite-thickness damage zones. A sensitivity analysis is conducted to study the effect of fault permeability, slip-weakening behavior, well location relative to the orientation of faults, and well placement (the number and location of injection wells). Five metrics (pressure, CO 2 plume, shear state on the fault, as well as shear displacement and stress path at selected fault monitoring points) are selected to assess CO 2 migration and reactivation of intersecting faults. The results show that induced ruptures are favored by low permeability faults due to high pressure buildup and by slip-weakening behavior resulting from fault strength reduction. The location of one injection well relative to fault orientation determines the magnitude of changes in effective normal stress and shear stress, affecting the location of induced ruptures. Well placement (two injection wells used in the paper) dominates pressure diffusion around the intersection and tips of faults. This redistributes changes in effective normal stress caused by each injection well, influencing the spatial distribution of ruptures along faults. A larger injection volume induces far-field ruptures that are controlled by stress transfer within the injection layer. The findings presented here can provide valuable insights into engineering operations for a long-term, safe, and reliable geologic CO 2 storage.

Fault permeability↗
DOE OSTI2015

Physical formulation and numerical algorithm for simulating N immiscible incompressible fluids involving general order parameters

We present a family of physical formulations, and a numerical algorithm, based on a class of general order parameters for simulating the motion of a mixture of N (N⩾2) immiscible incompressible fluids with given densities, dynamic viscosities, and pairwise surface tensions. The N-phase formulations stem from a phase field model we developed in a recent work based on the conservations of mass/momentum, and the second law of thermodynamics. The introduction of general order parameters leads to an extremely strongly-coupled system of (N−1) phase field equations. On the other hand, the general form enables one to compute the N-phase mixing energy density coefficients in an explicit fashion in terms of the pairwise surface tensions. We show that the increased complexity in the form of the phase field equations associated with general order parameters in actuality does not cause essential computational difficulties. Our numerical algorithm reformulates the (N−1) strongly-coupled phase field equations for general order parameters into 2(N−1) Helmholtz-type equations that are completely de-coupled from one another. This leads to a computational complexity comparable to that for the simplified phase field equations associated with certain special choice of the order parameters. We demonstrate the capabilities of the method developed herein using several test problems involving multiple fluid phases and large contrasts in densities and viscosities among the multitude of fluids. In particular, by comparing simulation results with the Langmuir–de Gennes theory of floating liquid lenses we show that the method using general order parameters produces physically accurate results for multiple fluid phases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

An arbitrary-order Runge–Kutta discontinuous Galerkin approach to reinitialization for banded conservative level sets

Here, we present a Runge-Kutta discontinuous Galerkin method for solving conservative reinitialization in the context of the conservative level set method. This represents an extension of the method recently proposed by Owkes and Desjardins [21], by solving the level set equations on the refined level set grid and projecting all spatially-dependent variables into the full basis used by the discontinuous Galerkin discretization. By doing so, we achieve the full k+1 order convergence rate in the L1 norm of the level set field predicted for RKDG methods given kth degree basis functions when the level set profile thickness is held constant with grid refinement. Shape and volume errors for the 0.5-contour of the level set, on the other hand, are found to converge between first and second order. We show a variety of test results, including the method of manufactured solutions, reinitialization of a circle and sphere, Zalesak's disk, and deforming columns and spheres, all showing substantial improvements over the high-order finite difference traditional level set method studied for example by Herrmann. We also demonstrate the need for kth order accurate normal vectors, as lower order normals are found to degrade the convergence rate of the method.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

A conservative, interface-resolved, compressible framework for the modeling and simulation of liquid/gas phase change

This paper presents a method for simulating evaporation in a compressible, interface-resolved framework appropriate for modeling problems of engineering interest. In order to achieve robustness and broad applicability, the method has been designed to discretely enforce consistent mass and thermal energy transport at the phase interface, to globally conserve mass, momentum, and energy, and to be capable of modeling compressible and incompressible systems. Verification is performed via the Sod-shock test, one-dimensional heat conduction, evaporation from a planar interface, and evaporation of three-dimensional droplets. Convergence with increasing mesh resolution is demonstrated in all tested configurations, and conservation is maintained near machine precision for a translating droplet. Conservation and accurate phase change rates are preserved at the low numerical resolutions commonly encountered in engineering calculations. Following verification, the method is validated by comparison to an empirical correlation for evaporating droplets in high temperature crossflow, and the presentation concludes with the simulation of an iso-octane spray at conditions representative of gasoline direct injection. In conclusion, successful verification, validation, and demonstrated practical utility suggest the method to be an accurate, efficient, and robust approach for the study of phase change in engineering systems.

97 MATHEMATICS AND COMPUTING↗