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DOE OSTI2020

NMR Relaxometry and Diffusometry Analysis of Dynamics in Ionic Liquids and Ionogels for Use in Lithium-Ion Batteries

Solvation and transport properties of methlyviologen dichloride in mixtures of choline chloride (ChCl) and ethylene glycol (EG) including the deep eutectic solvent (DES) ethaline were studied through physical property measurements, cyclic voltammetry, and Raman spectroscopy. The transport properties of the solvate structures in ethaline and ChCl:EG mixtures were compared to a well-studied ionic liquid (IL), 1-methyl-1-propylpyrrolidinium bis(trifluoromethylsulfonyl)imide, [PYR13][TFSI] through the lens of hole theory. Exchanging the chloride anion of ethaline with bis(trifuoromethylsufonyl)imide) anion, [TFSI], is found to increase the fluidity of the solvent and promoted stronger solute-solvent interactions. Raman spectroscopy shows that methylviologen is solvated by EG in solutions with ChTFSI but interstitially accommodated in void spaces in both ChCl solutions and [PYR13][TFSI]. Complex solvents such as DESs are regarded as “designer solvents” and we demonstrate that the physical properties and solvation characteristics of these fluids can be varied by anion exchange of hydrogen bond acceptors.

25 ENERGY STORAGE↗

DOE OSTI2020

From Salt in Solution to Solely Ions: Solvation of Methyl Viologen in Deep Eutectic Solvents and Ionic Liquids

Solvation and transport properties of methlyviologen dichloride in mixtures of choline chloride (ChCl) and ethylene glycol (EG) including the deep eutectic solvent (DES) ethaline were studied through physical property measurements, cyclic voltammetry, and Raman spectroscopy. The transport properties of the solvate structures in ethaline and ChCl:EG mixtures were compared to a well-studied ionic liquid (IL), 1-methyl-1-propylpyrrolidinium bis(trifluoromethylsulfonyl)imide, [PYR 13 ][TFSI] through the lens of hole theory. Here by exchanging the chloride anion of ethaline with bis(trifuoromethylsufonyl)imide) anion, [TFSI], is found to increase the fluidity of the solvent and promoted stronger solute-solvent interactions. Raman spectroscopy shows that methylviologen is solvated by EG in solutions with ChTFSI but interstitially accommodated in void spaces in both ChCl solutions and [PYR 13 ][TFSI]. Here, complex solvents such as DESs are regarded as “designer solvents” and we demonstrate that the physical properties and solvation characteristics of these fluids can be varied by anion exchange of hydrogen bond acceptors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Mild-Temperature Supercritical Water Confined in Hydrophobic Metal–Organic Frameworks

Fluids under extreme confinement show characteristics significantly different from those of their bulk counterpart. This work focuses on water confined within the complex cavities of highly hydrophobic metal–organic frameworks (MOFs) at high pressures. A combination of high-pressure intrusion–extrusion experiments with molecular dynamic simulations and synchrotron data reveals that supercritical transition for MOF-confined water takes place at a much lower temperature than in bulk water, ~250 K below the reference values. This large shifting of the critical temperature (T c ) is attributed to the very large density of confined water vapor in the peculiar geometry and chemistry of the cavities of Cu 2 tebpz (tebpz = 3,3',5,5'-tetraethyl-4,4'-bipyrazolate) hydrophobic MOF. This is the first time the shift of Tc is investigated for water confined within highly hydrophobic nanoporous materials, which explains why such a large reduction of the critical temperature was never reported before, neither experimentally nor computationally.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Microscale Mechanical‐Chemical Modeling of Granular Salt: Insights for Creep

Abstract Microscale numerical modeling is potentially an effective approach for understanding salt creep, but it is quite challenging because natural salt grain boundaries can have complex and evolving geometry, and because contacts between these deformable salt mineral grains are dynamic as a result of compaction, chemical reaction, fluid flow, and heat transfer. In this study, we have overcome these challenges and developed a new microscale mechanical‐chemical (MC) model to analyze creep of salt at the microscale, accounting for coupled deformation, dynamic contacts, and chemical reaction in granular systems with realistic geometric representations. The MC model was realized by linking a new microscale mechanical code based on the numerical manifold method (NMM) to a reactive transport code named Crunch. We simulated the processes of reorganization of the salt grains, microfracturing, and pressure solution that contribute to creep at larger scales. Based on this first quantitative microscale model, we found that sharp corners of mineral grains can dominate the contact dynamics, microfracturing, and pressure solution when salt is compacted, thus governing the structural changes and porosity loss of the system. We found that pressure solution, which preferentially dissolves sharp corners and edges, can lead to relatively high porosity loss in the system, thus playing an important role in the creep of salt. Our analysis shows that the dynamic changes of salt granular systems involving grain relocation and pressure solution can occur repeatedly and continuously, thus contributing to longer‐term creep of salt at larger scales.

58 GEOSCIENCES↗

DOE OSTI2022

Chemistry-mediated Ostwald ripening in carbon-rich C/O systems at extreme conditions

Abstract There is significant interest in establishing a capability for tailored synthesis of next-generation carbon-based nanomaterials due to their broad range of applications and high degree of tunability. High pressure (e.g., shockwave-driven) synthesis holds promise as an effective discovery method, but experimental challenges preclude elucidating the processes governing nanocarbon production from carbon-rich precursors that could otherwise guide efforts through the prohibitively expansive design space. Here we report findings from large scale atomistically-resolved simulations of carbon condensation from C/O mixtures subjected to extreme pressures and temperatures, made possible by machine-learned reactive interatomic potentials. We find that liquid nanocarbon formation follows classical growth kinetics driven by Ostwald ripening (i.e., growth of large clusters at the expense of shrinking small ones) and obeys dynamical scaling in a process mediated by carbon chemistry in the surrounding reactive fluid. The results provide direct insight into carbon condensation in a representative system and pave the way for its exploration in higher complexity organic materials. They also suggest that simulations using machine-learned interatomic potentials could eventually be employed as in-silico design tools for new nanomaterials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Unusual high-field metal in a Kondo insulator

Strong electronic interactions in condensed-matter systems often lead to unusual quantum phases. One such phase occurs in the Kondo insulator YbB12, the insulating state of which exhibits phenomena that are characteristic of metals, such as magnetic quantum oscillations, a gapless fermionic contribution to heat capacity and itinerant-fermion thermal transport. To understand these phenomena, it is informative to study their evolution as the energy gap of the Kondo insulator state is closed by a large magnetic field. Here we show that clear quantum oscillations are observed in the resulting high-field metallic state in YbB12; this is despite it possessing relatively high resistivity, large effective masses and huge Kadowaki–Woods ratio, a combination that normally precludes quantum oscillations. Both quantum oscillation frequency and cyclotron mass display a strong field dependence. By tracking the Fermi surface area, we conclude that the same quasiparticle band gives rise to quantum oscillations in both insulating and metallic states. These data are understood most simply by using a two-fluid picture in which neutral quasiparticles—contributing little or nothing to charge transport—coexist with charged fermions. Overall, our observations of the complex field-dependent behaviour of the fermion ensemble inhabiting YbB 12 provide strong constraints for existing theoretical models.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Emerging activity in bilayered dispersions with wake-mediated interactions

In a bilayered system of particles with wake-mediated interactions, the action-reaction symmetry for the effective forces between particles of different layers is broken. Under quite general conditions we show that, if the interaction nonreciprocity exceeds a certain threshold, this creates an active dispersion of self-propelled clusters of Brownian particles. The emerging activity promotes unusual melting scenarios and an enormous diffusivity in the dense fluid. Furthermore, our results are obtained by computer simulation and analytical theory and can be verified in experiments with colloidal dispersions and complex plasmas.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Dynamical friction from scalar dark matter in the relativistic regime

Light bosonic scalars (e.g., axions) may form clouds around black holes via superradiant instabilities or via accretion if they form some component of the dark matter. It has been suggested that their presence may lead to a distinctive dephasing of the gravitational wave signal when a small compact object spirals into a larger black hole. Motivated by this, we have studied numerically the dynamical friction force on a black hole moving at relativistic velocities in a background scalar field with an asymptotically homogeneous energy density. Here we show that the relativistic scaling is analogous to that found for supersonic collisional fluids, assuming an approximate expression for the pressure correction which depends on the velocity and scalar mass. While we focus on a complex scalar field, our results confirm the expectation that real scalars would exert a force which oscillates between positive and negative values in time with a frequency set by the scalar mass. The complex field describes the time averaged value of this force, but in a real scalar, the rapid force oscillations could, in principle, leave an imprint on the trajectory. The approximation we obtain can be used to inform estimates of dephasing in the final stages of an extreme mass ratio inspiral.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Evaluation of Nuclear Spent Fuel Disposal in Clay-Bearing Rock - Process Model Development and Experimental Studies

The DOE R&D program under the Spent Fuel Waste Science Technology (SFWST) campaign has made key progress in modeling and experimental approaches towards the characterization of chemical and physical phenomena that could impact the long-term safety assessment of heat-generating nuclear waste disposition in deep clay/shale/argillaceous rock. International collaboration activities such as heater tests and postmortem analysis of samples recovered from these have elucidated key information regarding changes in the engineered barrier system (EBS) material exposed to years of thermal loads. Chemical and structural analyses of sampled bentonite material from such tests has as well as experiments conducted on these are key to the characterization of thermal effects affecting bentonite clay barrier performance and the extent of sacrificial zones in the EBS during the thermal period. Thermal, hydrologic, and chemical data collected from heater tests and laboratory experiments has been used in the development, validation, and calibration of THMC simulators to model near-field coupled processes. This information leads to the development of simulation approaches (e.g., continuum vs. discrete) to tackle issues related to flow and transport at various scales of the host-rock and EBS design concept. Consideration of direct disposal of large capacity dual-purpose canisters (DPCs) as part of the back-end SNF waste disposition strategy has generated interest in improving our understanding of the effects of elevated temperatures on the EBS design. This is particularly important for backfilled repository concepts where temperature plays a key role in the EBS behavior and long-term performance. This report describes multiple R&D efforts on disposal in argillaceous geologic media through development and application of coupled THMC process models, experimental studies on clay/metal/cement barrier and host-rock (argillite) material interactions, molecular dynamic (MD) simulations of water transport during (swelling) clay dehydration, first-principles studies of metaschoepite (UO 2 corrosion product) stability, and advances in thermodynamic plus surface complexation database development. Drift-scale URL experiments provides key data for testing hydrological-chemical (HC) model involving strong couplings of fluid mixing and barrier material chemical interactions. The THM modeling focuses on heater test experiments in argillite rock and gas migration in bentonite as part of international collaboration activities at underground research laboratories (URLs). In addition, field testing at an URL involves in situ analysis of fault slip behavior and fault permeability. Pore-scale modeling of gas bubble migration is also being investigated within the gas migration modeling effort. Interaction experiments on bentonite samples from heater test under ambient and elevated temperatures permit the evaluation of ion exchange, phase stability, and mineral transformation changes that could impact clay swelling. Advances in the development, testing, and implementation of a spent nuclear fuel (SNF) degradation model coupled with canister corrosion focus on the effects of hydrogen gas generation and its integration with Geologic Disposal Safety Assessment (GDSA). GDSA integration activities includes evaluation of groundwater chemistries in shale formations.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2022

Tools for Design and Scale-Up of Solar Thermochemical Reactors: Cooperative Research and Development Final Report, CRADA Number CRD-13-00530

NREL will be collaborating with the Participant on a United States - Australia Solar Energy Collaboration (USASEC) Project Number 1-USO034 "Tools for design and scale-up of solar thermochemical reactors." The grant funds for the Participant's 3.5 year project number 1-US034 commencing on 1 February 2013 have been awarded to the Participant by the Australian Renewable Energy Agency and NREL will be collaborating with the Participant during the final 28 months of this project. This project seeks to provide basic knowledge required to design solar thermochemical reactors able to perform the required energy conversions. In several proposed and demonstrated reactors, concentrated sunlight directly irradiates small solid particles suspended in fluid, enabling very high heat transfer rates to the particles which are the sites of chemical reaction. The reactors, therefore, involve the complex and couple dynamics of turbulent, chemically reacting, particle-laden flows and their interaction with concentrating solar radiation. A strong understanding of these coupled interactions will be crucial important in predicting and optimizing the performance of prototype reactors, but this understanding does not yet exist, since they have never been studied in any fundamental way. The project has a assembled an internationally leading team from The University of New South Wales (UNSW) and the University of Adelaide in Australia and the NREL in the United States to address this key gap in available know-how. The project will use U.S. Dept. of Energy (DOE) supercomputers, among the most powerful available worldwide, with cutting-edge software tools to perform first-principles simulations of the relevant interactions. These studies will be combined with detailed laser-based measurements in Australia to provide the first comprehensive databases concerning the governing phenomena in directly irradiated solar-thermochemical reactors. The outcomes will be the basic scientific knowledge, engineering knowhow and modeling tools necessary to design new reactor concepts and then scale up from the laboratory bench to practical size systems.

14 SOLAR ENERGY↗

NASA NTRS1985

Liquid rocket combustor computer code development

The Advanced Rocket Injector/Combustor Code (ARICC) that has been developed to model the complete chemical/fluid/thermal processes occurring inside rocket combustion chambers are highlighted. The code, derived from the CONCHAS-SPRAY code originally developed at Los Alamos National Laboratory incorporates powerful features such as the ability to model complex injector combustion chamber geometries, Lagrangian tracking of droplets, full chemical equilibrium and kinetic reactions for multiple species, a fractional volume of fluid (VOF) description of liquid jet injection in addition to the gaseous phase fluid dynamics, and turbulent mass, energy, and momentum transport. Atomization and droplet dynamic models from earlier generation codes are transplated into the present code. Currently, ARICC is specialized for liquid oxygen/hydrogen propellants, although other fuel/oxidizer pairs can be easily substituted.

Liang, P. Y.↗

NASA NTRS1997

Invariance of Hypersonic Normal Force Coefficients with Reynolds Number and Determination of Inviscid Wave Drag from Laminar Experimental Results

Observations have been made and reported that the experimental normal force coefficients at a constant angle of attack were constant with a variation of more than 2 orders of magnitude of Reynolds number at a free-stream Mach number M(sub infinity) of 8.00 and more than 1 order of magnitude variation at M(sub infinity) = 6.00 on the same body-wing hypersonic cruise configuration. These data were recorded under laminar, transitional, and turbulent boundary layer conditions with both hot-wall and cold-wall models. This report presents experimental data on 25 configurations of 17 models of both simple and complex geometry taken at M(sub infinity) = 6.00, 6.86, and 8.00 in 4 different hypersonic facilities. Aerodynamic calculations were made by computational fluid dynamics (CID) and engineering methods to analyze these data. The conclusions were that the normal force coefficients at a given altitude are constant with Reynolds numbers at hypersonic speeds and that the axial force coefficients recorded under laminar boundary-layer conditions at several Reynolds numbers may be plotted against the laminar parameter (the reciprocal of the Reynolds number to the one-half power) and extrapolated to the ordinate axis to determine the inviscid-wave-drag coefficient at the intercept.

Hawkins, Richard↗

NASA NTRSDate not supplied

Numerical Simulation of No Vent Chill and Fill of a Large Liquid Hydrogen Tank

On orbit transfer of cryogenic liquids is necessary for many future space missions. The techniques required to transfer cryogens in micro gravity are quite different from ground system applications. In normal gravity, cryogenic tanks are usually filled from the bottom at nearly atmospheric pressure. The vapor generated due to heat transfer from warm tank walls, is allowed to vent from the top of the tank while the tank is being filled. If the normal gravity technique is used on orbit, the uncertainty of liquid and vapor distributions in unsettled condition may result in dumping of large amounts of liquid propellant overboard. The Vented Chill and No Vent Fill (VCNVF) process is a methodology [1] used to reduce propellant loss by holding the vent valve open during initial wall chilldown, preventing over-pressurization of the tank and stalling of the incoming flow, but closing the tank vent valve after chilling the tank wall sufficiently. An accurate simulation of no vent tank chill and fill is necessary to estimate the amount of propellant necessary to chill the tank, determine the maximum sustainable flowrate to fill the tank without stalling, and establish a timeline for the filling process. Numerical modeling of filling a cryogenic tank is complex because the flow is two-phase and the process involves both boiling and condensation with heat transfer between solid and fluid. In recent years, progress has been made to develop a numerical modeling technique [2,3,4] that has been verified by comparing with the test data from a small flight tank using liquid nitrogen [5]. The purpose of the present paper is to apply this technique in a larger tank with liquid hydrogen and compare with the test data of Chato [1]. The K-site Test Facility [1], shown in Figure 1, consists of a Test Tank, spray system, instrumentation, and the vacuum chamber. The test tank selected was ellipsoidal with an 87 inch major diameter and a 1.2 to 1 major to minor axis ratio. The two ends are joined by a short 1.5 inch cylindrical section. The tank is made of 2219 aluminum chemically milled to a nominal thickness of 0.087 inches. The tank weighs 329.25 pounds, and the tank volume is 175 ft 3 . The GFSSP model of the Test Tank is shown in Figure 2. Node 13 is a boundary node that represents the supply tank which is supplying liquid hydrogen at a given pressure and temperature. The total measured flowrate is evenly distributed through Branches 131 through 139. Nodes 1 through 9 represent the test tank and they are connected with metal solid nodes 14 through 22 through fluid-to-solid conductors that allow convective heat transfer between the solid and fluid nodes. The predicted tank pressure, filling rate, wall temperature and fluid temperature will be compared with test data.

Alok Majumdar↗

DOE OSTI2015

Drilling, Completion, and Data Collection Plans An Assessment of Geological Carbon Sequestration Options in the Illinois Basin: Phase III

Executive Summary The Illinois Basin – Decatur Project (IBDP) is managed by the Midwest Geological Sequestration Consortium (MGSC) and is led by the Illinois State Geological Survey (ISGS) at the University of Illinois. The project site is located on the Archer Daniels Midland Company (ADM) property in Decatur, Illinois, and is a fully integrated carbon capture and storage (CCS) project that uses CO₂ captured from the ethanol-producing fermentation process at the ADM corn-processing plant (Finley et. al., 2013). IBDP has a goal of injecting one million tonnes of CO₂ into the basal sands of the Mt. Simon Sandstone over a three-year period. This is a multifaceted project, and this report details the planning and results of the drilling, completions, well testing, log data acquisition, and the Health, Safety, and Environment (HSE) aspects of the project. Three deep wells were planned for the IBDP: • The injection well: Injection Well #1 (CCS1); • The monitoring well (both in-zone and above seal): Verification Well #1 (VW1); and • The geophone monitoring well: Geophysical Monitoring Well #1 (GM1). The detailed plans for these wells are attached to the appendices of this document. The wells were drilled successfully with little deviation from the original plans. The biggest change from the plan to execution was the need to adjust for larger-than-expected loss of circulation in the Potosi section of the Knox Formation. The completions reports also attached to this document detail the well constructions as they were actually built. Injectivity testing was carried out, and the perforating plans were adjusted based on the results. Additional perforations and acidizing were performed as a result of the injectivity testing. The testing plans are detailed in this report along with the actual testing results. The injectivity testing results were used in the modeling and simulation efforts. Detailed HSE plans were developed and implemented during the planning and execution phases of the project. The implementation included an HSE Bridging Document, which served to unify the HSE policies of the project partners and key subcontractors. The HSE plan and actual HSE results are presented in this document. There were no recordable HSE incidents during the project. A detailed logging program was developed based on project needs. The log data were acquired in accordance with the plan, and both the plan and log results are presented in this report. Log data were heavily utilized by the research staff, modelers, reservoir engineers, and for technical and permitting efforts. 5 Several key lessons were learned during the project: • Safety in operations and execution is paramount and is only achieved through proper planning and behavior control. The certainty of this was reinforced through implementation of this lesson and the resultant flawless HSE performance during the project. • Losses of drilling fluid circulation were larger than anticipated within the Potosi Formation. Circulation was only recovered through cementing the loss zones. • When possible, minimizing complexity in permit requirements and well designs is preferable. • The size of the wells were outside of the standard experience and expertise typical within the basin, and therefore required substantial planning and ramp-up of contractors and partners to meet project objectives. • With multiple stakeholders and research partners, establishing objectives and requirements early and adhering to change request procedures throughout the project are critical to manage competing data and sampling objectives that may be detrimental to overall progress. The well construction and completion operations were successfully executed, with all wells built in a manner that achieved excellent wellbore integrity. Log planning involved a number of stakeholders and technical specialists. Data collection from logging, coring, and testing was excellent. Time and effort spent with the associated contractors and suppliers to develop a well plan beyond normal scope proved highly successful, resulting in a well-construction and completion project that surpassed expectations. The world-class HSE results also demonstrate the commitment of all stakeholders in the project. The details follow in the body of this document

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2015

Mixing of the Interstellar and Solar Plasmas at the Heliospheric Interface

From the ideal MHD perspective, the heliopause is a tangential discontinuity that separates the solar wind plasma from the local interstellar medium plasma. There are physical processes, however, that make the heliopause permeable. They can be subdivided into kinetic and MHD categories. Kinetic processes occur on small length and time scales, and cannot be resolved with MHD equations. On the other hand, MHD instabilities of the heliopause have much larger scales and can be easily observed by spacecraft. The heliopause may also be a subject of magnetic reconnection. In this paper, we discuss mechanisms of plasma mixing at the heliopause in the context of Voyager 1 observations. Numerical results are obtained with a Multi-Scale Fluid-Kinetic Simulation Suite (MS-FLUKSS), which is a package of numerical codes capable of performing adaptive mesh refinement simulations of complex plasma flows in the presence of discontinuities and charge exchange between ions and neutral atoms. The flow of the ionized component is described with the ideal MHD equations, while the transport of atoms is governed either by the Boltzmann equation or multiple Euler gas dynamics equations. The code can also treat nonthermal ions and turbulence produced by them.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

Simulating interactions of detonation, ionization chemistry, and magnetohydrodynamics

Detonation engines have the potential to remove NOx emissions from combustion based power generation by using high-temperature oxyfuel combustion. A magnetohydrodynamic (MHD) generator can directly extract power from ionized gases behind the detonation front (via the Lorentz force). This eliminates fragile moving components found in gas turbine engines unable to withstand high temperatures. Modeling detonations coupled with MHD requires the simultaneous consideration of interactions between compressible flow, chemical reactions, and an electro-magnetic field. This is achieved by coupling a Riemann solver, implicit ordinary differential equation integrators, and a Galerkin finite-element solver, which respectively solve the Euler, stiff chemical kinetics, and decoupled Maxwell equations. Each solver is separately verified and validated, and the coupled system is validated with literature results. Simulations of hydrogen and methane oxyfuel combustion are performed over a range of parameters to determine potential power extraction and emissions. In addition, seed particles are typically necessary to increase a fluid’s electrical conductivity through ionization. Therefore, impact of seed composition and quantity is also assessed. These results provide insight into the complex parasitic interactions between detonation, ionization, and MHD effects.

Zaiger, Matthew↗

DOE OSTI2018

Review of the Scientific Understanding of Radioactive Waste at the U.S. DOE Hanford Site

This paper reviews the origin and chemical and rheological complexity of radioactive waste at the U.S. Department of Energy’s Hanford Site. The waste, stored in underground tanks, was generated via three distinct processes over decades of plutonium extraction operations. Although close records were kept of original waste disposition, tank-to-tank transfers and conditions that impede equilibrium complicate our understanding of the chemistry, phase composition, and rheology of the waste. Tank waste slurries comprise particles and aggregates from nano to micron scales, with varying densities, morphologies, heterogeneous compositions, and complicated responses to flow regimes and process conditions. Further, remnant or changing radiation fields may affect the stability and rheology of the waste. These conditions pose challenges for transport through conduits or pipes to treatment plants for vitrification. Additionally, recalcitrant boehmite degrades glass quality and must be reduced prior to vitrification, but dissolves much more slowly than predicted given surface normalized rates. Existing empirical models based on ex situ experiments and observations lack true predictive capabilities. Recent advances in in situ microscopy, aberration corrected TEM, theoretical modeling across scales, and experimental methods for probing the physics and chemistry at mineral-fluid and mineral-mineral interfaces are being implemented to build robustly predictive physics-based models.

Environmental Molecular Sciences Laboratory↗

DOE OSTI2019

Biofilm Feedbacks Alter Hydrological Characteristics of Fractured Rock Impacting Sulfidogenesis and Treatment

Flow-through fractures dominate the movement of fluids in a variety of natural as well as engineered subsurface systems. Microbial activities in fractured rock impact subsurface energy recovery, storage, and waste disposal. It has been recognized that understanding how the contrasting permeability between fracture and matrix interacts with microbial metabolism under thermal and hydrological gradients is key to effective utilization of the subsurface, yet such studies are sparse. Microorganisms mediate the production of hydrogen sulfide (also known as souring) in oil-bearing geological formations. We conducted a comprehensive experimental study of a novel 2D fractured rock system to understand these complex interactions and demonstrated how biofilm development can impact fracture flow, which subsequently feedbacks to moderate sulfidogenesis. Elevated temperature relevant to reservoir conditions interacted with the injection of cold fluid and formed a thermal gradient away from fractures, creating thermal niches for microbial activities in the fractured rock. Finally, results showed that while fracture flows were dominant in the beginning, with time, growth of the biofilm in the fractures reduced permeability, effectively moderating the initial fracture-matrix contrast, and limited microbial accessibility to nutrients and subsequent reactions rates.

59 BASIC BIOLOGICAL SCIENCES↗