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High Fidelity Simulations of a Non-Premixed Rotating Detonation Engine

Over the last two decades, detonation based propulsion concepts have received a great deal of attention as a means to achieve significant improvement in the performance of air-breathing and rocket engines. Detonative combustion mode is particularly interesting due to the resulting pressure gain from reactants to products, faster heat release, decreased entropy generation, more available work and higher thrust compared to conventional deflagrative combustion. Rotating detonation engine (RDE) is one such class of novel combustor concepts. Realistic RDE configurations utilize separate fuel and air injection schemes, hence are not perfectly premixed. Moreover, the performance of RDEs is governed by a large number of design parameters and operating conditions. In this context, computational fluid dynamics (CFD) has the potential to enhance the understanding of RDE combustion and aid future development/optimization of this technology. In the present work, a CFD model was developed to simulate a representative non-premixed RDE combustor at the US Air Force Research Laboratory (AFRL). To resolve the reacting flow in the combustor, a finite-rate chemistry model was employed. In addition, adaptive mesh refinement (AMR) was incorporated to achieve a good trade-off between model accuracy and computational expense. Unsteady Reynolds-Averaged Navier-Stokes (RANS) simulations were performed for the full combustor (including the separate fuel and air injection ports) geometry, with hydrogen as fuel and air as the oxidizer. A 10-species detailed kinetic mechanism was employed to describe the H2-Air combustion chemistry. Two different operating conditions were simulated, corresponding to the same global equivalence ratio of unity but different fuel and air mass flow rates. For both conditions, the capability of the model to capture the essential detonation wave dynamics was assessed. A validation study was performed against a wide variety of experimental data available on detonation wave frequency/height, reactant fill height, oblique shock angle, axial pressure distribution in the channel, and fuel/air plenum pressure. The CFD model predicted the sensitivity of all these wave characteristics to the operating conditions with good accuracy, both qualitatively and quantitatively. The present CFD model offers a potential capability to perform rapid design space exploration and/or performance optimization studies for realistic full-scale RDE configurations.

Cocks, Peter A.↗

A Numerical Study of Two-Phase Flow and Interfacial Mass Transfer in a Wetted Wall Column for Counter-Current Gas Absorption

We present a numerical study to investigate the effects of surface waves of falling films on the mass transfer from flowing gas phase into the liquid film. The model employs the volume of fluid method to explicitly track the gas-liquid phase interface and a one-fluid formulation to model the multiphase flow coupled with mass transfer between the two phases. The surface waves are generated by the time-varying injection rate of the falling film. The effects of surface wave frequencies and amplitudes on the overall mass transfer also are investigated for a counter-current gas-liquid flow of oxygen and water. Because of the solubility difference in the two phases, the model can capture the concentration discontinuity across the liquid-gas interface. Good agreement is obtained between the numerical results and experimental data reported in the literature. By systematically varying the frequencies and amplitudes of flow rate for the falling film, the surface waves generated on the film surface enhance mass transfer in general. Here, the model prediction shows a proportional increase in mass transfer for small frequencies of surface waves, but saturation at higher frequencies.

42 ENGINEERING↗

Applying colloidal silica suspensions injection and sequential gelation to block vertical water flow in well annulus: laboratory testing on rheology, gelation, and injection

We evaluated the application of silica suspension injection and sequential gelation to block vertical water flow in the annuli of long-screened wells. First, we studied the viscosity, rheological behavior, and gelation performance of colloidal silica suspensions in batch tests. Then, we tested the injection of silica suspensions and the water flow blocking efficiency of the later formed silica gel in column and bench-scale sandbox experiments. Micron-sized fumed powder silica suspensions and nanosized silica suspensions recovered from geothermal fluids were tested in this work. Fumed silica suspensions showed shear thinning, while nanosized silica suspensions exhibited Newtonian flow behavior. During the gelation process, the nanosized silica suspension changed from a Newtonian fluid to a shear thinning fluid while increasing its overall viscosity. At comparable concentrations, the nanosized silica suspensions have much lower viscosity than that of the fumed silica suspensions. Increases in the Na + concentration and silica particle concentration in these suspensions shortened the gelation time. Silica suspension gelation in sand columns completely blocked the water flow and sustained the injection pressure up to 50 psig (344.7 kPa). A silica suspension was successfully injected into the target zone in the annulus of a bench-scale sandbox mimicking long-screened wells in the field. The silica gel formed in the annulus effectively blocked chemical transport through the gelled zone. Our research reveals that a process using silica suspension injection and sequential gelation technology is promising for blocking the vertical water flow and chemical transport through the filter pack in targeted zones within the annulus of long-screened well systems.

54 ENVIRONMENTAL SCIENCES↗

Application of gas-liquid fluid dynamics techniques to the modeling of sprays

The purpose of this paper is to provide an overview of modern computational techniques for gas-liquid systems as they are found in liquid fuel atomization applications. Fuel atomization – the generation of ligaments and droplets from the bulk of liquid injection – offers several modeling challenges: a localized surface tension force, depending on the accurate evaluation of interface curvature; drastic topology changes, which complicate interface advection and introduce local length scales; and separation of phases that have substantially different physical properties. The techniques presented in this review specifically target the gas-liquid interface and couple its evolution in time with the equations of multiphase fluid dynamics. Recent algorithmic advances in this area are discussed first, including new methods that improve conservation properties and deal with very large density ratios and compressibility effects. This part is followed by a discussion on the issue of convergence in simulations with topology changes (i.e., surface pinch-off) and on the viewpoint offered by atomistic and statistical modeling. State-of the-art simulations for various types of fuel injectors are presented next, with particular attention to numerical convergence and to the inclusion of realistic inlet boundary conditions. The review is concluded by the discussion of some of the challenges that still remains in this field.

42 ENGINEERING↗

Response surface data for sensitivity study of industrial spray injected fluidized bed reactor

An industrial fluidized bed reactor was designed to convert an aqueous solid laden stream into a consistent granular product. CFD simulations were run using the MFiX two-fluid model for this fluidizing bed operating at 650 °C. A set of simulations were run over a Latin-hypercube sample of five model parameters – bed particle size, bed particle density, coal particle size, spray feed flow rate, and fluidizing gas flow rate. Data from the simulations were collected on three quantities of interest – bed differential temperature, low solids velocity, and bed voidage. The data presented here is the full span of response surfaces generated using the process Gaussian response surface model in the Dakota code, as well as the table of data for coefficients of the fitted model. The fits to the five-dimensional Gaussian Process models were 0.7797, 0.8664, and 0.9440 for the temperature, velocity, and solids packing, respectively.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Shock injector for low-laser energy electron injection in a laser plasma accelerator

This disclosure provides systems, methods, and apparatus related to laser plasma accelerators. In one aspect a block of material defines a gas inlet, a chamber in fluid communication with the gas inlet, a throat in fluid communication with the chamber, a channel in fluid communication with the throat, and a gas outlet in fluid communication with the channel. The throat is configured to generate a supersonic flow of a gas when the gas flows through the throat. The channel includes a ramp that is positioned proximate the gas outlet, with the ramp being inclined at an angle with respect to a direction of a flow of the gas proximate a surface of the channel prior to the ramp at the gas outlet.

Mao, Hann -Shin↗

Liquid Microjunction Surface Sampling Probe Fluid Dynamics: Computational and Experimental Analysis of Coaxial Intercapillary Positioning Effects on Sample Manipulation

A coaxial geometry liquid microjunction surface sampling probe (LMJ-SSP) enables direct extraction of analytes from surfaces for subsequent analysis by techniques like mass spectrometry. Solution dynamics at the probe-to-sample surface interface in the LMJ-SSP has been suspected to influence sampling efficiency and dispersion but has not been rigorously investigated. The effect on flow dynamics and analyte transport to the mass spectrometer caused by coaxial retraction of the inner and outer capillaries from each other and the surface during sampling with a LMJ-SSP was investigated using computational fluid dynamics and experimentation. A transparent LMJ-SSP was constructed to provide the means for visual observation of the dynamics of the surface sampling process. Visual observation, computational fluid dynamics (CFD) analysis, and experimental results revealed that inner capillary axial retraction from the flush position relative to the outer capillary transitioned the probe from a continuous sampling and injection mode through an intermediate regime to sample plug formationmode caused by eddy currents at the sampling end of the probe. The potential for analytical implementation of these newly discovered probe operational modes is discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

CO 2 -induced chemo-mechanical alteration in reservoir rocks assessed via batch reaction experiments and scratch testing

Here, the injection of carbon dioxide (CO 2 ) into geological formations results in a chemical re-equilibration between the mineral assemblage and the pore fluid, with ensuing mineral dissolution and re-precipitation. Hence, target rock formations may exhibit changes of mechanical and petrophysical properties due to CO 2 exposure. We conducted batch reaction experiments with Entrada Sandstone and Summerville Siltstone exposed to de-ionized water and synthetic brine under reservoir pressure (9–10 MPa) and temperature (80°C) for up to four weeks. Samples originate from the Crystal Geyser field site, where a naturally occurring CO 2 seepage alters portions of these geologic formations. We conducted micro-scratch tests on rock samples without alteration, altered under laboratory conditions, and naturally altered over geologic time. Scratch toughness and hardness decrease as a function of exposure time and water salinity up to 52% in the case of Entrada and 87% in the case of Summerville after CO 2 -induced alteration in the laboratory. Imaging of altered cores with SEM-EDS and X-ray microCT methods show dissolution of carbonate and silica cements and matrix accompanied by minor dissolution of Fe-oxides, clays, and other silicates. Parallel experiments using powdered samples confirm that dissolution of carbonate and silica are the primary reactions. The batch reaction experiments in the autoclave utilize a high fluid to rock volume ratio and represent an end member of possible alteration associated with CO 2 storage systems. These types of tests serve as a pre-screening tool to identify the susceptibility of rock facies to CO 2 -related chemical-mechanical alteration during long-term CO 2 storage.

54 ENVIRONMENTAL SCIENCES↗

Molecular dynamics simulations of field emission from a planar nanodiode

High resolution molecular dynamics simulations with full Coulomb interactions of electrons are used to investigate field emission in planar nanodiodes. The effects of space-charge and emitter radius are examined and compared to previous results concerning transition from Fowler-Nordheim to Child-Langmuir current [Y. Y. Lau, Y. Liu, and R. K. Parker, Phys. Plasmas 1, 2082 (1994) and Y. Feng and J. P. Verboncoeur, Phys. Plasmas 13, 073105 (2006)]. The Fowler-Nordheim law is used to determine the current density injected into the system and the Metropolis-Hastings algorithm to find a favourable point of emission on the emitter surface. A simple fluid like model is also developed and its results are in qualitative agreement with the simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Characterization of seminal plasma proteomic alterations associated with the IVF and rescue‐ICSI pregnancy in assisted reproduction

Abstract Background Seminal plasma is a promising diagnostic fluid for male infertility. In assisted reproduction, the seminal plasma‐based characteristics of normozoospermic men achieving successful clinical pregnancy through rescue intracytoplasmic sperm injection after in vitro fertilization failure remain unclear. Objective To identify potential seminal plasma proteins to contribute to a new understanding of unexplained male factor infertility. Materials and Methods An approach with isobaric tags for relative and absolute quantification labeling coupled with liquid chromatography matrix‐assisted laser desorption ionization mass spectrometry was applied to investigate differentially expressed proteins in the seminal plasma of a rescue intracytoplasmic sperm injection pregnancy group versus an in vitro fertilization pregnancy group of normozoospermic men. Result(s) The present work revealed seventy‐three differentially expressed seminal plasma proteins between the in vitro fertilization and rescue intracytoplasmic sperm injection groups. Forty‐five proteins were upregulated, and 28 proteins were downregulated in the rescue intracytoplasmic sperm injection group compared with the in vitro fertilization group. Bioinformatics analyses showed that these altered proteins were involved in various functions, including the kallikrein‐related proteolytic cascade, immune response, and heparin binding. Furthermore, the validity of the proteomic results was verified by Western blot analysis of the proteins (lactoferrin [LTF], fibronectin [FN1], creatine kinase B type [CKB], kallikrein‐2 [KLK2], aminopeptidase N [ANPEP], extracellular matrix protein 1 [ECM1], glycodelin [PAEP], alpha‐1‐antitrypsin [SERPINA1], and semenogelin‐1 [SEMG1]) and immunofluorescence. Moreover, 16% of the seminal plasma proteins identified in the present work have not been reported in previous studies. Discussion This panel of altered seminal plasma proteins associated with unexplained male factor infertility might have clinical relevance and may be useful in the diagnosis and prognosis of idiopathic infertility in in vitro fertilization. Conclusions Our work not only provides a new complementary high‐confidence dataset of seminal plasma proteins but also shines new light onto the molecular characteristics of seminal plasma from normozoospermic men with different assisted reproductive outcomes.

Liu, X.↗

Recent Developments in Hydrogeologic Applications for Strain Tensor Analyses

Changes in fluid pressure deform porous media and this effect occurs in a variety of hydrogeologic processes, from the change in storage during pumping or injection to fluctuations in water levels caused by barometric pressure. We have developed instruments for measuring small strains in porous media, and we have used the resulting strain data to evaluate well testing, hydraulic fracturing, manual loading at the ground surface, and ambient hydrologic processes, like rainfall and evaporation. A particularly important application is the use of strain tensor data measured at shallow depths to analyze well tests or hydraulic fractures conducted at much greater depths. An early demonstration of this technique was conducted at the North Avant Field north of Tulsa, Oklahoma, where Pennsylvanian sandstone creates a confined aquifer and oil reservoir at a depth of 530m. We have showed that the strains caused by injecting into the aquifer could be measured at a depth of 30m and used to evaluate the properties of the aquifer. We recently expanded the array of strainmeters at the North Avant Field by deploying three more instruments at shallow depth (30m) along with a deep instrument at 520m depth in the winter, 2021. The deep instrument is deployed in shale caprock slightly above the aquifer. To our knowledge, the deep strainmeter at the North Avant Field is the deepest strainmeter ever deployed and this required refining methods originally developed for shallow deployments. The instrument was lowered to depth on oil field tubing and cemented in place using techniques and materials developed for use in oil wells. Optical fiber used to communicate with the instrument was cemented in the annulus on the outside of tubing. This is significant because the techniques we used could readily be extended to greater depth, suggesting that strainmeters can be deployed over a wide range of depths for monitoring critical subsurface processes. For example, it suggests that strainmeters could be deployed through the caprock to monitor for leaks from underlying CO2 storage reservoirs. The strainmeter array at the North Avant Field has been used to characterize deformation during a series of injection tests in the spring and summer, 2021. All the new strainmeters respond to pumping, and the strainmeters we installed earlier also responded. To our knowledge, this is the first application of well testing in a deep aquifer that was monitored by an array of strainmeters—our earlier work used strainmeters at a single location. We are currently analyzing the strain data using an analytical solution, a proxy-based Bayesian inversion algorithm, and other methods. Strainmeter data has also been used to characterize periodic pumping tests by us and Riley Blais. A periodically varying pumping rate causes both hydraulic head and strain signals that vary with the same period as the pumping. The peaks and troughs of the head in monitoring wells lag behind the peaks and troughs of the head in the pumping well, and this lag time increases with distance from the pumping well. The lag time of the pressure and the distance to the monitoring well can be used in a simple analysis to estimate the hydraulic diffusivity of the aquifer. The lag time determined from strain data can be used to estimate aquifer properties using the same analysis that works for the pressure only for strain data measured at particular locations. That is because the strain field in a confining unit advances upward, laterally and then downward even though the pressure in the underlying aquifer only advances laterally, according to our recent simulations. We have field data showing that a small periodic signal superimposed on an injection rate at the North Avant Field will create a periodic strain signal at shallow strainmeters. The field data and the recent simulations suggest that including a periodic component to injection or pumping and then monitoring the resulting strain signal could be a way to monitor the subsurface.

Murdoch, Larry↗

Recent Developments in Hydrogeologic Applications for Strain Tensor Analyses

Changes in fluid pressure deform porous media and this effect occurs in a variety of hydrogeologic processes, from the change in storage during pumping or injection to fluctuations in water levels caused by barometric pressure. We have developed instruments for measuring small strains in porous media, and we have used the resulting strain data to evaluate well testing, hydraulic fracturing, manual loading at the ground surface, and ambient hydrologic processes, like rainfall and evaporation. A particularly important application is the use of strain tensor data measured at shallow depths to analyze well tests or hydraulic fractures conducted at much greater depths. An early demonstration of this technique was conducted at the North Avant Field north of Tulsa, Oklahoma, where Pennsylvanian sandstone creates a confined aquifer and oil reservoir at a depth of 530m. We have showed that the strains caused by injecting into the aquifer could be measured at a depth of 30m and used to evaluate the properties of the aquifer. We recently expanded the array of strainmeters at the North Avant Field by deploying three more instruments at shallow depth (30m) along with a deep instrument at 520m depth in the winter, 2021. The deep instrument is deployed in shale caprock slightly above the aquifer. To our knowledge, the deep strainmeter at the North Avant Field is the deepest strainmeter ever deployed and this required refining methods originally developed for shallow deployments. The instrument was lowered to depth on oil field tubing and cemented in place using techniques and materials developed for use in oil wells. Optical fiber used to communicate with the instrument was cemented in the annulus on the outside of tubing. This is significant because the techniques we used could readily be extended to greater depth, suggesting that strainmeters can be deployed over a wide range of depths for monitoring critical subsurface processes. For example, it suggests that strainmeters could be deployed through the caprock to monitor for leaks from underlying CO2 storage reservoirs. The strainmeter array at the North Avant Field has been used to characterize deformation during a series of injection tests in the spring and summer, 2021. All the new strainmeters respond to pumping, and the strainmeters we installed earlier also responded. To our knowledge, this is the first application of well testing in a deep aquifer that was monitored by an array of strainmeters—our earlier work used strainmeters at a single location. We are currently analyzing the strain data using an analytical solution, a proxy-based Bayesian inversion algorithm, and other methods. Strainmeter data has also been used to characterize periodic pumping tests by us and Riley Blais. A periodically varying pumping rate causes both hydraulic head and strain signals that vary with the same period as the pumping. The peaks and troughs of the head in monitoring wells lag behind the peaks and troughs of the head in the pumping well, and this lag time increases with distance from the pumping well. The lag time of the pressure and the distance to the monitoring well can be used in a simple analysis to estimate the hydraulic diffusivity of the aquifer. The lag time determined from strain data can be used to estimate aquifer properties using the same analysis that works for the pressure only for strain data measured at particular locations. That is because the strain field in a confining unit advances upward, laterally and then downward even though the pressure in the underlying aquifer only advances laterally, according to our recent simulations. We have field data showing that a small periodic signal superimposed on an injection rate at the North Avant Field will create a periodic strain signal at shallow strainmeters. The field data and the recent simulations suggest that including a periodic component to injection or pumping and then monitoring the resulting strain signal could be a way to monitor the subsurface.

Murdoch, Larry↗

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↗

Numerical Study of Liquid Piston Compression Using Large-Eddy Simulation and Volume-of-Fluid Approach

Efforts to increase the efficiency of residential and commercial air conditioners and heat pumps have demonstrated that the compressor accounts for most of the system’s electrical energy usage. Therefore, the efficiency of this component should be improved to reduce its energy usage. The US Department of Energy’s Oak Ridge National Laboratory developed a near-isothermal liquid piston compressor (LPC) that uses propylene glycol (PG) to compress CO2. This report presents numerical studies of the LPC in which the compression chamber fills with injected PG from the bottom inlet. Numerical simulations were performed using the large-eddy simulation (LES) with the wall-adapting local eddy-viscosity (WALE) subgrid-scale model coupled with the multiphase volume-of-fluid (VOF) model to simulate the transient interface between gas and liquid and to capture the heat and mass transfer within the compression chamber. In this effort, effects of boundary conditions applied to the LES-VOF calculations (e.g., no wall, an adiabatic wall, and a wall with a heat flux subscribed) to the overall pressure and temperature of CO2 gas as well as the transient evolution of flow and heat transfer evolution within the compression chamber are investigated and discussed. It was found that the LES calculation with no wall have shown no dynamical flow patterns and the volume-averaged temperature of CO2 increased from 305 to 392.7 K, while LES calculations with a constant wall temperature or a wall heat flux had similar increases of CO2 temperatures. Results of LES simulation using a wall heat flux showed different stages in the compression process and revealed dynamical formation and interaction of CO2 gas layers and circulation flow patterns within the chamber that contribute to the overall heat transfer between the solid wall, gas, and liquid surface in the compressor.

Nguyen, Thien D.↗

CO 2 -Responsive Fracturing Fluids for Enhanced Geothermal Systems (Final Report)

Our group has recently developed StimuFrac, a non-toxic stimuli-responsive fracturing fluid consisting of a CO 2 -reactive polymer which has shown at the lab-scale to consistently fracture rock cores at significantly lower net pressures in a range of representative geothermal pressure/temperature conditions. However, until now the mechanism/s responsible for more effective fracturing, of critical importance to optimize fracturing performance as well as strategize injection methodologies for field deployment, was not understood. In this document, we report (1) on the two main mechanisms responsible for fracturing rock at lower net pressures with StimuFrac; (2) the phase behavior of StimuFrac/CO 2 under geothermal wellbore conditions; and (3) based on high-temperature true triaxial stimulations, detailed evidence that StimuFrac/CO 2 is the best performing stimulation fluid under EGS T/P conditions as compared to water, waterless CO 2 , and CO 2 /water fracturing fluids. This is because i) it requires significantly lower volumes of CO 2 due to its reduced leak off into the formation by the crosslinked polymer solution; ii) large fractures can be generated reproducibly at both low and high CO 2 injection flow rates, and iii) the reversible (previously reported) viscosity increase of StimuFrac could be beneficial to transport proppants when they become available for EGS. These results were particularly evident for hot nearly dry rock as well as partially and nearly fully water-saturated granitic rock. GTO requires StimuFrac to be evaluated in fully water-saturated rock to determine whether the above-described performance applies under these conditions. Since (1) GTO considers there is no enough evidence for Sa different StimuFrac formulation to work below 90C (where full water-saturation in an open system is possible) and (2) no polyaxial loading frame larger than a few centimeters that can do hydraulic fracturing tests while maintaining the rock sample fully saturated with water at 200 C exists; PNNL concludes that the only way to determine if StimuFrac represents an advanced fracturing fluid alternative for EGS, is to perform a stimulation in an actual EGS reservoir.

15 GEOTHERMAL ENERGY↗

Hybrid simulation of whistler excitation by electron beams in two-dimensional non-periodic domains

We present a two-dimensional hybrid fluid-PIC scheme for the simulation of whistler wave excitation by relativistic electron beams. This scheme includes a number of features which are novel to simulations of this type, including non-periodic boundary conditions and fresh particle injection. Results from our model suggest that non-periodicity of the simulation domain results in the development of fundamentally different wave characteristics than are observed in periodic domains.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Application of Modified Meshgraphnets for Subsurface Prediction during CO2 Sequestration

In the face of the increasingly dire consequences of anthropogenic climate change, capturing and storing carbon dioxide is paramount. However, several impediments exist to the safe and effective subsurface storage of CO2, such as cost of transport, identification of suitable sites for subsurface storage, and assessment of long-term risk from storage in subsurface aquifers. Accurate subsurface modeling is necessary to ensure that CO2 storage is both safe and effective. Still, such modeling has traditionally required either substantial time and computational power (numerical simulation) or a substantial amount of pre-existing data for training (machine learning models). Additionally, these models lack flexibility in dealing with both changes in discretization of the input data and generalizability beyond the data on which they are trained. In order to address these issues, this research applies graph neural networks (GNNs) to predict subsurface saturation and pressure during CO₂ injection in a model of the Illinois Basin-Decatur Project (IBDP). GNNs provide a flexible, intuitive method for representing and manipulating complex unstructured data, which is often found in many practical domain problems such as fluid flow and subsurface characterization. These unstructured grids are easily represented in GNNs by representing spatially-localized features such as permeability, porosity, saturation, and pressure as nodes in a graph and relationships between these properties as edges connecting these nodes. This research applies a specific GNN model called MeshGraphNets (MGN) to model the change in CO2 saturation and pressure over a 50-month time period (36 months of injection, 14 months post-injection). The MGN model leverages a message passing process that allows the network to learn both the spatial and temporal dynamics of this system simultaneously. Additionally, training on a limited dataset (64 realizations, 20 time points each) resulted in a high degree of accuracy in saturation prediction both within the same timeframe as the training (20 months, 0.039 average RMSE) and when projecting out to the end of injection (36 months, 0.053 average RMSE). Temporal predictions such as those generated by MGNs and other similar models are prone to accumulated error over time; in order to address this, a multi-step rollout (MSR) training process was applied to calculate training loss. This method mimics the forward prediction during inference by “rolling out” multiple time points in a single training step using the previous prediction as input to the MGN model. By calculating the loss several time steps forward from the current prediction, the model is forced to find a more stable state over time. Application of MSR to the MGN model resulted in an average 15% reduction in inference error over time during forward prediction. This study showcases the immense potential of GNNs as a game-changing methodology for predicting pressure and saturation evolution in CCS projects, ultimately paving the way for more sustainable and effective carbon storage solutions. Presentation prepared for the 2024 AiChE Annual Meeting, October 27 to November 1 2024, San Diego, CA.

Holcomb, Paul↗

Behavior of Tidally Triggered Earthquakes Depends on Fluid Conditions

Seismicity at The Geysers geothermal field and in Oklahoma is heavily influenced by industrial activities related to energy production, though the mechanism in which earthquakes are induced or triggered is different. At The Geysers, much of the seismicity is linked to thermoelastic stresses caused by injecting cold water into hot rocks, whereas in Oklahoma, the seismicity is linked to a reduction of confining stress on faults due to increasing pore pressure resulting from wastewater injections. Here, in this study, we show that these contrasting conditions are also evident in tidally triggered earthquakes. At The Geysers, earthquakes preferentially occur during maximum extensional stress, which does not occur at the same time as maximum shear stress on optimally oriented faults in the regional stress field. In Oklahoma, earthquakes preferentially occur during maximum shear stress on optimally oriented faults rather than maximum extensional stress. The magnitude of tidal extensional stress is naturally much greater than tidal shear stress. However, in a fluid-saturated environment, pore pressure responds to changes in volume, which can counteract or reduce the effect of the applied stress. The difference in behavior at these two sites is indicative of the level of coupling between applied stress and pore pressure, corresponding to unsaturated conditions at The Geysers and high pore pressure in Oklahoma.

58 GEOSCIENCES↗