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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Hydro-mechanical model for wetting/drying and fracture development in geomaterials

This study presents a modeling approach for studying hydro-mechanical coupled processes, including fracture development, within geological formations. This is accomplished through the novel linking of two codes: TOUGH2, which is a widely used simulator of subsurface multiphase flow based on the finite volume method; and an implementation of the Rigid-Body-Spring Network (RBSN) method, which provides a discrete (lattice) representation of material elasticity and fracture development. The modeling approach is facilitated by a Voronoi-based discretization technique, capable of representing discrete fracture networks. The TOUGH–RBSN simulator is intended to predict fracture evolution, as well as mass transport through permeable media, under dynamically changing hydrologic and mechanical conditions. Numerical results are compared with those of two independent studies involving hydro-mechanical coupling: (1) numerical modeling of swelling stress development in bentonite; and (2) experimental study of desiccation cracking in a mining waste. The comparisons show good agreement with respect to moisture content, stress development with changes in pore pressure, and time to crack initiation. Finally, the observed relationship between material thickness and crack patterns (e.g., mean spacing of cracks) is captured by the proposed modeling approach.

58 GEOSCIENCES↗
DOE OSTI2016

iTOUGH2: A multiphysics simulation-optimization framework for analyzing subsurface systems

We report iTOUGH2 is a simulation-optimization framework for the TOUGH suite of nonisothermal multiphase flow models and related simulators of geophysical, geochemical, and geomechanical processes. After appropriate parameterization of subsurface structures and their properties, iTOUGH2 runs simulations for multiple parameter sets and analyzes the resulting output for parameter estimation through automatic model calibration, local and global sensitivity analyses, data-worth analyses, and uncertainty propagation analyses. Development of iTOUGH2 is driven by scientific challenges and user needs, with new capabilities continually added to both the forward simulator and the optimization framework. This paper provides a summary description of methods and features implemented in iTOUGH2, and discusses the usefulness and limitations of an integrated simulation-optimization workflow in support of the characterization and analysis of complex multiphysics subsurface systems.

58 GEOSCIENCES↗
DOE OSTI2017

TOUGH–RBSN simulator for hydraulic fracture propagation within fractured media: Model validations against laboratory experiments

This study presents coupled hydro-mechanical modeling of hydraulic fracturing processes in complex fractured media using a discrete fracture network (DFN) approach. The individual physical processes in the fracture propagation are represented by separate program modules: the TOUGH2 code for multiphase flow and mass transport based on the finite volume approach; and the rigid-body-spring network (RBSN) model for mechanical and fracture-damage behavior, which are coupled with each other. Fractures are modeled as discrete features, of which the hydrological properties are evaluated from the fracture deformation and aperture change. The verification of the TOUGH–RBSN code is performed against a 2D analytical model for single hydraulic fracture propagation. Subsequently, modeling capabilities for hydraulic fracturing are demonstrated through simulations of laboratory experiments conducted on rock-analogue (soda-lime glass) samples containing a designed network of pre-existing fractures. Sensitivity analyses are also conducted by changing the modeling parameters, such as viscosity of injected fluid, strength of pre-existing fractures, and confining stress conditions. The hydraulic fracturing characteristics attributed to the modeling parameters are investigated through comparisons of the simulation results.

58 GEOSCIENCES↗
DOE OSTI2020

Validation and application of a multiphase CFD model for hydrodynamics, temperature field and RTD simulation in a pilot-scale biomass pyrolysis vapor phase upgrading reactor

Accurate prediction of transport phenomena is critical for VPU reactor design, optimization, and scale-up. The current study focused on the validation and application of a multiphase CFD model within an open-source code MFiX for hydrodynamics, temperature field, and residence time distribution (RTD) simulation in a non-reacting circulating fluidized bed riser for biomass pyrolysis vapor phase upgrading (VPU). First, an Eulerian-Eulerian approach three-dimensional CFD model was employed to simulate the pilot-scale VPU riser on the supercomputer Joule. Excellent quantitative agreement between experimental and simulated results was achieved for pressure drops and temperature field in a range of operating conditions. Then the validated multiphase CFD model was applied to predict gas and solid residence time distributions (RTDs) since prediction and analysis of RTD is an important tool to study the complex multiphase flow behavior and mixing inside chemical reactors. The predictions show that solid mean residence time is 3.5 times the gas residence time; the solid RTD is more sensitive to the process gas flow rate than the solids circulation rate.

09 BIOMASS FUELS↗
DOE OSTI2020

A physics-informed operator regression framework for extracting data-driven continuum models

The application of deep learning toward discovery of data-driven models requires careful application of inductive biases to obtain a description of physics which is both accurate and robust. We present here a framework for discovering continuum models from high fidelity molecular simulation data. Our approach applies a neural network parameterization of governing physics in modal space, allowing a characterization of differential operators while providing structure which may be used to impose biases related to symmetry, isotropy, and conservation form. Here, we demonstrate the effectiveness of our framework for a variety of physics, including local and nonlocal diffusion processes and single and multiphase flows. For the flow physics we demonstrate this approach leads to a learned operator that generalizes to system characteristics not included in the training sets, such as variable particle sizes, densities, and concentration.

42 ENGINEERING↗
DOE OSTI2025

From clutter to clarity: Emergent neural operators via questionnaire metrics

Real-world datasets in chemical engineering and bioengineering processes—such as those from catalytic reactors, multiphase flows, polymerization reactors, bioreactors, and clinical trials—can often be unlabeled or disorganized, rendering the training of existing supervised learning models ineffective at learning the underlying dynamics. To salvage these datasets for decision-making, we first seek to obtain clarity from the cluttered data. Here, we present a framework for developing “structural” generative models, discovering emergent equations, and constructing efficient emulators from scrambled datasets by integrating unsupervised organizational learning techniques (Questionnaires) with advanced deep learning architectures (Deep Hidden Physics Models and Deep Operator Networks). Our approach is demonstrated on two illustrative model systems: (a) a 1D advection–diffusion partial differential equation representing a winding underground pipe and (b) an ensemble of Stuart–Landau oscillators, an agent-based system of coupled ordinary differential equations. In both cases, we successfully reconstruct meaningful spatial, temporal, and parameter embeddings from scrambled data, enabling good predictions of system dynamics. As a result, we highlight the framework’s potential for broader applications, enabling data-driven system identification in fields with inherently disorganized or hidden parameter spaces.

42 ENGINEERING↗
DOE OSTI2021

Reduced-order modeling of near-field THMC coupled processes for nuclear waste repositories in shale

Performance assessment (PA) of geologic radioactive waste repositories requires three-dimensional simulation of highly nonlinear, thermo-hydro-mechanical-chemical (THMC), multiphase flow and transport processes across many kilometers and over tens to hundreds of thousands of years. Integrating the effects of a near-field geomechanical process (i.e. buffer swelling) into coupled THC simulations through reduced-order modeling, rather than through fully coupled geomechanics, can reduce the dimensionality of the problem and improve computational efficiency. In this study, PFLOTRAN simulations model a single waste package in a shale host rock repository, where re-saturation of a bentonite buffer causes the buffer to swell and exert stress on a highly fractured disturbed rock zone (DRZ). Three types of stress-dependent permeability functions (exponential, modified cubic, and Two-part Hooke’s law models) are implemented to describe mechanical characteristics of the system. Overall, our modeling study suggests that compressing fractures reduces DRZ permeability, which could influence the rate of radionuclide transport and exchange with corrosive species in host rock groundwater that could accelerate waste package degradation. Less permeable shale host rock delays buffer swelling, consequently retarding DRZ permeability reduction as well as chemical transport within the barrier system.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2013

Evaluating the Suitability for CO 2 Storage at the FutureGen 2.0 Site, Morgan County, Illinois, USA

FutureGen 2.0 site will be the first near-zero emission power plant with fully integrated long-term storage in a deep, non-potable saline aquifer in the United States. The proposed FutureGen 2.0 CO 2 storage site is located in northeast Morgan County, Illinois, U.S.A., forty-eight kilometres from the Meredosia Energy Center where a large-scale oxy-combustion demonstration will be conducted. The demonstration will involve > 90% carbon capture, which will produce more than one million metric tons (MMT) of CO 2 per year. The CO 2 will be compressed at the power plant and transported via pipeline to the storage site. To examine CO 2 storage potential of the site, a 1,467m characterization well (FGA#1) was completed in December 2011. The target reservoir for CO 2 storage is the Mt. Simon Sandstone and Elmhurst Sandstone Member of the lower Eau Claire Formation for a combined thickness of 176 m. Confining beds of the overlying Lombard and Proviso Members (upper Eau Claire Formation) reach a thickness of 126 m. Characterization of the target injection zone and the overlying confining zone was based on wellbore data, cores, and geophysical logs, along with surface geophysical (2-D seismic profiles, magnetic and gravity), and structural data collected during the initial stage of the project . Based on this geological model, 3D simulations of CO 2 injection and redistribution were conducted using STOMP-CO 2 , a multiphase flow and transport simulator. After this characterization stage, it appears that the injection site is a suitable geologic system for CO 2 sequestration and that the injection zone is sufficient to receive up to 33 MMT of CO 2 at a rate of 1.1 MMT/yr. GHGT-11 conference

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Geomechanical Evaluation of Thermal Impact of Injected CO 2 Temperature on a Geological Reservoir: Application to the FutureGen 2.0 Site

The impact of temperature variations of injected CO 2 on the mechanical integrity of a reservoir is a problem rarely addressed in the design of a CO 2 storage site. The geomechanical simulation of the FutureGen 2.0 storage site presented here takes into account the complete modeling of heat exchange between the environment and CO 2 during its transport in the pipeline and injection well before reaching the reservoir, as well as its interaction with the reservoir host rock. An ad-hoc program was developed to model CO 2 transport from the power plant to the reservoir and an approach coupling PNNL STOMP-CO 2 multiphase flow simulator and ABAQUS® has been developed for the reservoir model which is fully three-dimensional with four horizontal wells and variable layer thickness. The Mohr-Coulomb fracture criterion has been employed, where hydraulic fracture was predicted to occur at an integration point if the fluid pressure at the point exceeded the least compressive principal stress. Evaluation of the results shows that the fracture criterion has not been verified at any node and time step for the CO 2 temperature range predicted at the top of the injection zone.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2017

Internal and near nozzle measurements of Engine Combustion Network “Spray G” gasoline direct injectors

Gasoline direct injection (GDI) sprays are complex multiphase flows. When compared to multi-hole diesel sprays, the plumes are closely spaced, and the sprays are more likely to interact. The effects of multi-jet interaction on entrainment and spray targeting can be influenced by small variations in the mass fluxes from the holes, which in turn depend on transients in the needle movement and small-scale details of the internal geometry. In this paper, we present a comprehensive overview of a multi-institutional effort to experimentally characterize the internal geometry and near-nozzle flow of the Engine Combustion Network (ECN) Spray G gasoline injector. In order to develop a complete picture of the near-nozzle flow, a standardized setup was shared between facilities. A wide range of techniques were employed, including both X-ray and visible-light diagnostics. The novel aspects of this work include both new experimental measurements, and a comparison of the results across different techniques and facilities. The breadth and depth of the data reveal phenomena which were not apparent from analysis of the individual data sets. We show that plume-to-plume variations in the mass fluxes from the holes can cause large-scale asymmetries in the entrainment field and spray structure. Both internal flow transients and small-scale geometric features can have an effect on the external flow. The sharp turning angle of the flow into the holes also causes an inward vectoring of the plumes relative to the hole drill angle, which increases with time due to entrainment of gas into a low-pressure region between the plumes. In conclusion, these factors increase the likelihood of spray collapse with longer injection durations.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2017

Oil/water/rock wettability: Influencing factors and implications for low salinity water flooding in carbonate reservoirs

Wettability of the oil/brine/rock system is an essential petro-physical parameter which governs subsurface multiphase flow behaviour and the distribution of fluids, thus directly affecting oil recovery. Recent studies [1–3] show that manipulation of injected brine composition can enhance oil recovery by shifting wettability from oil-wet to water-wet. However, what factor(s) control system wettability has not been completely elucidated due to incomplete understanding of the geochemical system. To isolate and identify the key factors at play we used in this paper SO 4 2 —free solutions to examine the effect of salinity (formation brine/FB, 10 times diluted formation brine/10 dFB, and 100 times diluted formation brine/100 dFB) on the contact angle of oil droplets at the surface of calcite. We then compared contact angle results with predictions of surface complexation by low salinity water using PHREEQC software. We demonstrate that the conventional dilution approach likely triggers an oil-wet system at low pH, which may explain why the low salinity water EOR-effect is not always observed by injecting low salinity water in carbonated reservoirs. pH plays a fundamental role in the surface chemistry of oil/brine interfaces, and wettability. Our contact angle results show that formation brine triggered a strong water-wet system (35°) at pH 2.55, yet 100 times diluted formation brine led to a strongly oil-wet system (contact angle = 175°) at pH 5.68. Surface complexation modelling correctly predicted the wettability trend with salinity; the bond product sum ([>CaOH 2 + ][–COO - ] + [>CO 3 - ][–NH + ] + [>CO 3 - ][–COOCa + ]) increased with decreasing salinity. Finally, at pH < 6 dilution likely makes the calcite surface oil-wet, particularly for crude oils with high base number. Yet, dilution probably causes water wetness at pH > 7 for crude oils with high acid number.

02 PETROLEUM↗
DOE OSTI2014

Simulating Geologic Co-sequestration of Carbon Dioxide and Hydrogen Sulfide in a Basalt Formation

Co-sequestered CO2 with H2S impurities could affect geologic storage, causing changes in pH and oxidation state that affect mineral dissolution and precipitation reactions and the mobility of metals present in the reservoir rocks. We have developed a variable component, non-isothermal simulator, STOMP-COMP (Water, Multiple Components, Salt and Energy), which simulates multiphase flow gas mixtures in deep saline reservoirs, and the resulting reactions with reservoir minerals. We use this simulator to model the co-injection of CO2 and H2S into brecciated basalt flow top. A 1000 metric ton injection of these supercritical fluids, with 99% CO2 and 1% H2S, is sequestered rapidly by solubility and mineral trapping. CO2 is trapped mainly as calcite within a few decades and H2S is trapped as pyrite within several years.

basalt↗
DOE OSTI2016

Modeling the Impact of Carbon Dioxide Leakage into an Unconfined, Oxidizing Carbonate Aquifer

Multiphase, reactive transport modeling was used to identify the mechanisms controlling trace metal release under elevated CO2 conditions from a well-characterized carbonate aquifer. Modeling was conducted for two experimental scenarios: batch experiments to simulate sudden, fast, and short-lived release of CO2 as would occur in the case of well failure during injection, and column experiments to simulate more gradual leaks such as those occurring along undetected faults, fractures, or well linings. Observed and predicted trace metal concentrations are compared to groundwater concentrations from this aquifer to determine the potential for leaking CO2 to adversely impact drinking water quality. Finally, a three-dimensional multiphase flow and reactive-transport simulation of CO2 leakage from an abandoned wellbore into a generalized model of the shallow, unconfined portion of the aquifer is used to determine potential impacts on groundwater quality. As a measure of adverse impacts on groundwater quality, both the EPA’s MCL limits and the maximum trace metal concentration observed in the aquifer were used as threshold values.

Aquifer↗
DOE OSTI2017

Fines migration during CO 2 injection: Experimental results interpreted using surface forces

The South West Hub project is one of the Australian Flagship Carbon Capture and Storage projects located in the south-west of Western Australia. To evaluate the injectivity potential during the forthcoming full-scale CO 2 injection, we conducted three core-flooding experiments using reservoir core plugs from the well Harvey-1. We aimed to investigate in this paper whether the injection of CO 2 leads to fines migration and permeability reduction due to the relatively high kaolinite content (up to 13%) in the injection interval of the target formation (i.e. the Wonnerup Member of the Lesueur Formation). We imaged the core samples before flooding to verify the presence of kaolinite at the pore-scale using scanning electron microscopy (SEM). We also examined the pore network of the core plugs before and after the core-flooding experiments using Nuclear Magnetic Resonance (NMR). Moreover, to gain a better understanding of any kaolinite fines migration, we delineated surface force using two models based on Derjaguin-Landau-Verwey-Overbeek (denoted by DLVO) theory coupled hydrodynamic force: (1) sphere/flat model representing interaction between kaolinite/quartz, and (2) flat/flat model representing interaction between kaolinite/kaolinite. Our core-flooding experimental results showed that CO 2 /brine injection triggered moderate to significant reduction in the permeability of the core samples with a negligible porosity change. NMR measurements supported the core-flooding results, suggesting that the relatively large pores disappeared in favour of a higher proportion of the medium to small pores after flooding. The DLVO calculations showed that some kaolinite particles probably lifted off and detached from neighbouring kaolinite particles rather than quartz grains. Moreover, the modelling results showed that the kaolinite fines migration would not occur under normal reservoir multiphase flow conditions. This is not because of the low hydrodynamic force. It is rather because the geometries of the particles dominate their interplay. Finally and overall, both of the experimental and analytical modelling results point to the fines migration to be the most likely cause of the permeability impairment observed during core-flooding experiments.

58 GEOSCIENCES↗
DOE OSTI2015

Lattice Boltzmann modeling of boiling heat transfer: The boiling curve and the effects of wettability

A hybrid thermal lattice Boltzmann (LB) model is presented to simulate thermal multiphase flows with phase change based on an improved pseudopotential LB approach (Li et al., 2013). The present model does not suffer from the spurious term caused by the forcing-term effect, which was encountered in some previous thermal LB models for liquid–vapor phase change. Using the model, the liquid–vapor boiling process is simulated. The boiling curve together with the three boiling stages (nucleate boiling, transition boiling, and film boiling) is numerically reproduced in the LB community for the first time. The numerical results show that the basic features and the fundamental characteristics of boiling heat transfer are well captured, such as the severe fluctuation of transient heat flux in the transition boiling and the feature that the maximum heat transfer coefficient lies at a lower wall superheat than that of the maximum heat flux. Moreover, the effects of the heating surface wettability on boiling heat transfer are investigated. It is found that an increase in contact angle promotes the onset of boiling but reduces the critical heat flux, and makes the boiling process enter into the film boiling regime at a lower wall superheat, which is consistent with the findings from experimental studies.

42 ENGINEERING↗
DOE OSTI2026

Reservoir-scale model of geologic hydrogen production from serpentinization: Cyclic injection in a dual-permeability fracture-matrix system

Geologic hydrogen (GeoH 2 ) from serpentinization is a promising low-carbon resource, but its reservoir-scale behavior remains poorly understood. We develop a dual-permeability reactive transport model for an injector–producer well pair in ultramafic rock that couples multiphase flow, heat transfer, geochemistry, and porosity–permeability evolution. Here, the model is calibrated to olivine flow-through experiments and upscaled to two-year long simulations with continuous injection and cyclic injection with shut-in-to-injection ratios (SIR = 1, 0.5, 0.1). Olivine reacts along high-flux pathways to form lizardite and magnetite, increasing pH; H 2 (aq) and H 2 (g) peak early and then decline as exsolution and advective export outpace local generation. Continuous injection yields the highest cumulative H 2 but the lowest water-use efficiency (1.138 x 10 –6 mol/kgw). Cyclic injection increases this ratio to 1.35 x 10 –6 , 1.377 x 10 –6 , and 1.182 x 10 –6 mol/kgw for SIR = 1, 0.5, and 0.1, respectively; SIR = 0.5 provides a ~20% improvement over continuous injection and the best compromise for pilot design.

08 HYDROGEN↗
DOE OSTI2022

Experimentally validated high-fidelity simulations of a liquid jet in supersonic crossflow

Here, utilizing recent advancements in computational schemes for compressible, multiphase flows, this work features a parametric study of a pure liquid jet in supersonic crossflow that involves simulating the atomization process for four values of momentum-flux ratio. These simulations are validated against experimental results measured with high-speed X-ray imaging, which confirm the accuracy of the numerical approach. Also, the effect of numerical resolution on some flow behavior is investigated, revealing convergence of the jet shape and surface instability wavelength. Analysis of the resulting sprays includes statistical descriptions of the liquid distribution, liquid structures created through breakup, interfacial instabilities, and dominant flow features. As the flowrate increases, the spray penetrates further, it becomes more disperse, and less liquid impacts the wall, but the droplet size distribution changes little. The wavelength of instabilities on the windward side of the jet diverges from measured trends in subsonic crossflows. In a visualization of the time-averaged flow, counter-rotating vortices are observed along the jet core and in the wake, affecting the process of primary atomization and early droplet trajectories.

42 ENGINEERING↗
DOE OSTI2023

A numerical study of an atomizing jet in a resonant acoustic field

By applying state-of-the-art, high-fidelity methods for compressible multiphase flows, this work features a parametric study of a turbulent liquid jet atomizing under the influence of standing acoustic waves with five different amplitude values. We perform these simulations in a semi-periodic domain to isolate interactions between acoustic and atomization processes and to emulate a pure liquid fuel spray placed at the pressure node of a resonant acoustic field. Characterization of the flow includes measurements of the mean dimensions, droplet number, and surface area of the liquid distribution, alongside qualitative depictions of the interface evolution, breakup events, and hydrodynamic fields. As acoustic forcing is provided to the flow, the added energy provokes atomization when shear would otherwise be insufficient for breakup. The magnitude of the forcing determines the rate of droplet production, which accelerates as the evolving liquid surface modifies the induced motion of the gas phase. At the nodal plane, the acoustic field produces an organizing effect on the liquid structures.

42 ENGINEERING↗