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DOE OSTI2022

The nano- and meso-scale structure of amorphous calcium carbonate

Abstract Understanding the underlying processes of biomineralization is crucial to a range of disciplines allowing us to quantify the effects of climate change on marine organisms, decipher the details of paleoclimate records and advance the development of biomimetic materials. Many biological minerals form via intermediate amorphous phases, which are hard to characterize due to their transient nature and a lack of long-range order. Here, using Monte Carlo simulations constrained by X-ray and neutron scattering data together with model building, we demonstrate a method for determining the structure of these intermediates with a study of amorphous calcium carbonate (ACC) which is a precursor in the bio-formation of crystalline calcium carbonates. We find that ACC consists of highly ordered anhydrous nano-domains of approx. 2 nm that can be described as nanocrystalline. These nano-domains are held together by an interstitial net-like matrix of water molecules which generate, on the mesoscale, a heterogeneous and gel-like structure of ACC. We probed the structural stability and dynamics of our model on the nanosecond timescale by molecular dynamics simulations. These simulations revealed a gel-like and glassy nature of ACC due to the water molecules and carbonate ions in the interstitial matrix featuring pronounced orientational and translational flexibility. This allows for viscous mobility with diffusion constants four to five orders of magnitude lower than those observed in solutions. Small and ultra-small angle neutron scattering indicates a hierarchically-ordered organization of ACC across length scales that allow us, based on our nano-domain model, to build a comprehensive picture of ACC formation by cluster assembly from solution. This contribution provides a new atomic-scale understanding of ACC and provides a framework for the general exploration of biomineralization and biomimetic processes.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

Changing-look Active Galactic Nuclei Powered by Disk Tearing

Changing-look active galactic nuclei (CLAGN) feature order-of-magnitude variability in both the continuum and broad line luminosities on months-to-years-long timescales, and are currently unexplained. Simulations have demonstrated that rotating black holes (BHs) sometimes tear apart tilted accretion disks. These tearing events violently restructure the disk on timescales much shorter than a viscous timescale, hinting at a connection to CLAGN. Here, we show that disk tearing can power changing-look events. We report synthetic observations of an extremely high-resolution, three-dimensional, general-relativistic magnetohydrodynamic simulation of a geometrically thin, tilted accretion disk around a rapidly rotating, 10 8 M ⊙ BH. We perform ray-tracing calculations that follow the thermal disk emission to both a line-of-sight camera and to a distribution of cameras in a prescribed torus-like broad-line region (BLR). The continuum photoionizes the BLR, and we calculate the resulting spectrum. Both the continuum and line luminosities undergo order-of-magnitude swings on months-to-years-long timescales. We find shorter, week-long variability driven by the geometric precession of the inner disk and an intraday quasiperiodic oscillation driven by radial breathing of the inner disk. When the torn disk precesses, it causes asymmetric illumination of the BLR, driving time-evolving red-to-blue asymmetries of the broad emission lines that may be a smoking gun for disk tearing. We also make predictions for future photometric observations from ULTRASAT and Vera Rubin Observatory, given a Shakura–Sunyaev–like effective temperature profile, both of which may play an important role in detecting future changing-look events. Future work should consider nonthermal emission, especially from the time-variable corona.

accretion↗

DOE OSTI2022

Impact of Polymer Rheology on Gel Treatment Performance of Horizontal Wells with Severe Channeling

Summary Gel treatment has been a cost-effective method to control the conformance of a reservoir with severe heterogeneity problems. The water channels in such reservoirs can be classified as open fractures or high permeability porous media with pore-throat network. Many simulation studies have been conducted to discuss gel treatment performance for conformance control. However, nobody considered the polymer rheology difference in open fractures and porous media in simulation. Previous simulation studies also ignored the residual resistance factor as a function of rock permeability rather than a constant parameter. In this study, a conceptual simulation model was established to simulate the linear flow system for the reservoir with horizontal wells considering the two factors mentioned above. The results demonstrate that the gel treatment always provides the better placement results in the open fracture type channel than pore-throat network type channel. Moreover, it is very necessary to consider residual resistance factor as a function of permeability, which is based on the experimental results and can provide much greater plugging efficiency in the higher permeable channels than constant residual resistance factor. Sensitivity analysis studies and multifactor analysis indicate that increasing oil viscosity and permeability ratio has a strong positive influence on conformance control results, which indicate in-situ gel treatment can be better applied in heavy or viscous oil reservoirs with fracture-like channels. Besides, the results also indicate that in reservoirs with severe channeling problem where channel velocity was high, the differences of gelant placement and profile improvement in models with two different types of channels could be enlarged greatly.

Engineering↗

DOE OSTI2026

Numerical Modeling of a Two-Stage Ocean Current Turbine

The Equinox Ocean Turbines (EQOT) current energy converter has a unique design with power generation in two small-diameter turbines attached to the tips of a large-diameter passive rotor. This configuration offers some key advantages for capturing ocean currents. With no centrally placed generator, almost no reaction torque is required at the nacelle of the main large-diameter rotor, and the small-diameter tip turbine generators operate at a higher speed and lower torque. The physics that determine the performance and loads on the turbine are also unique. The interactions of the flow field between the two stages and the general architecture of the system cannot be captured with traditional mid-fidelity modeling tools. For design iterations and large sets of load cases, it is important to have mid-fidelity models that can capture the important phenomenon with enough accuracy to identify global trends. This work uses a limited set of high-fidelity computational fluid dynamics (CFD) simulations to help inform the selection of and construction of a custom mid-fidelity model. Mid-fidelity modeling approaches were verified by comparing key turbine performance quantities to those found with the CFD model. Hydrodynamic interactions of the two-stage rotor were identified through high-fidelity CFD modeling. This highlighted the impact of the main rotor tip vortex and wake on the secondary rotor apparent inflow. This results in a relative flow rotation and sharp deficit, that change the optimal secondary rotor rotation speed and adds unsteadiness to the blade loading respectively. Multiple mid-fidelity approaches were evaluated for their ability to capture these effects. A simple approximation of the combined-stage performance based on single-stage BEM provides a reasonable rough prediction, especially near the peak TSR values, with some larger discrepancy at higher TSRs. Predicting the combined-stage performance based on single-stage CFD data improves this prediction across the TSR range. Although the combined-stage modeling in OLAF was not successful in this stage of the project, it showed promise as a mid-fidelity method, assuming the parameters can be tuned to account for the significant differences in time and length scales between the main and secondary rotors. This may be addressed through code changes in future work. A significant finding from the OLAF work was the agreement between the vortex core radius values found independently via a parameter space search and via CFD. The technique of using single-stage secondary rotor BEM, with a custom inflow taken from single-stage main rotor CFD or OLAF, provides an efficient method to capture one-way coupled flow interactions. This method provided generally good predictions of the impact of the flow rotation on the secondary rotor but struggled to accurately predict the peaks of the unsteady load progression. Future work could include some superposition of a tuned main rotor trailing edge viscous wake into the custom inflow to better predict this interaction.

16 TIDAL AND WAVE POWER↗

DOE OSTI2020

Heterogeneous oxidation of amorphous organic aerosol surrogates by O 3 , NO 3 , and OH at typical tropospheric temperatures

Typical tropospheric temperatures render possible phase states of amorphous organic aerosol (OA) particles of solid, semisolid, and liquid. This will affect the multiphase oxidation kinetics involving the organic condensed-phase and gaseous oxidants and radicals. To quantify this effect, we determined the reactive uptake coefficients (γ) of O 3 , NO 3 , and OH by substrate films composed of single and binary OA surrogate species under dry conditions for temperatures from 213 to 313 K. A temperature-controlled coated-wall flow reactor coupled to a chemical ionization mass spectrometer was applied to determine γ with consideration of gas diffusion transport limitation and gas flow entrance effects, which can impact heterogeneous reaction kinetics. The phase state of the organic substrates was probed via the poke-flow technique, allowing the estimation of the substrates' glass transition temperatures. γ values for O 3 and OH uptake to a canola oil substrate, NO 3 uptake to a levoglucosan and a levoglucosan / xylitol substrate, and OH uptake to a glucose and glucose / 1,2,6-hexanetriol substrate have been determined as a function of temperature. We observed the greatest changes in γ with temperature for substrates that experienced the largest changes in viscosity as a result of a solid-to-liquid phase transition. Organic substrates that maintain a semisolid or solid phase state and as such a relatively higher viscosity do not display large variations in heterogeneous reactivity. From 213 to 293 K, γ values of O 3 with canola oil, of NO 3 with a levoglucosan / xylitol mixture, and of OH with a glucose / 1,2,6-hexanetriol mixture and canola oil, increase by about a factor of 34, 3, 2, and 5, respectively, due to a solid-to-liquid phase transition of the substrate. These results demonstrate that the surface and bulk lifetime of the OA surrogate species can significantly increase due to the slowed heterogeneous kinetics when OA species are solid or highly viscous in the middle and upper troposphere. This experimental study will further our understanding of the chemical evolution of OA particles with subsequent important consequences for source apportionment, air quality, and climate.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Voronoi Meshing to Accurately Capture Geological Structure in Subsurface Simulations

Mesh generation lies at the interface of geological modeling and reservoir simulation. Highly skewed or very small grid cells may be necessary to accurately capture the geometry of geological features, but the resulting poorly scaled or small grid cells can have a substantial negative impact on simulator accuracy and speed. One way to minimize numerical errors caused by gridding complex structures is to simulate on high-quality Voronoi meshes, which reduce grid orientation effects in fluid flow. This work presents a complete methodology to create Voronoi simulation grids, model fluid flow in complex geological systems, and visualize the results. A recently developed Voronoi meshing method that can automatically generate provably good unstructured meshes that conform to input surfaces creating closed volumes is used. Initially an analytical benchmark simulation is presented to validate the quality of the meshes and simulation results and demonstrate the superiority of simulation results using Voronoi meshes over flexed-hexahedral meshes on a domain with internal features. Next, meshes are created for test structures representing four of the most common geological features in the subsurface: layering, pinch-out, an interior lens that tapers to zero thickness on all sides and a fault with offset. Two benchmark flow simulations are run for each test structure. Finally, a realistic geological example for CO 2 injection into an anticline is simulated. Three realizations of the Voronoi mesh at the same resolution are generated for the simulations. Each mesh is highly refined near the injection wells and coarse in areas of less interest. These three meshes are used to model the CO 2 plume in the subsurface as it migrates to the top of the structure and then fills downward. Simulations on the meshes with randomly generated elements inside the input volumes each give slightly different fingering patterns for the viscous-unstable buoyant gas flow. The results presented in this work show a promising step towards utilizing fully automated Voronoi meshing for subsurface flow simulations in complex geology.

58 GEOSCIENCES↗

DOE OSTI2021

Simulation of hardened cement degradation and estimation of uncertainty in predicted failure times with peridynamics

Modeling the degradation of cement-based infrastructure due to aqueous environmental conditions continues to be a challenge. In order to develop a capability to predict concrete infrastructure failure due to chemical degradation, here we created a chemomechanical model of the effects of long-term water exposure on cement paste. The model couples the mechanical static equilibrium balance with reactive–diffusive transport and incorporates fracture and failure via peridynamics (a meshless simulation method). The model includes fundamental aspects of degradation of ordinary Portland cement (OPC) paste, including the observed softening, reduced toughness, and shrinkage of the cement paste, and increased reactivity and transport with water induced degradation. This version of the model focuses on the first stage of cement paste decalcification, the dissolution of portlandite. Given unknowns in the cement paste degradation process and the cost of uncertainty quantification (UQ), we adopt a minimally complex model in two dimensions (2D) in order to perform sensitivity analysis and UQ. We calibrate the model to existing experimental data using simulations of common tests such as flexure, compression and diffusion. Then we calculate the global sensitivity and uncertainty of predicted failure times based on variation of eleven unique and fundamental material properties. We observed particularly strong sensitivities to the diffusion coefficient, the reaction rate, and the shrinkage with degradation. Also, the predicted time of first fracture is highly correlated with the time to total failure in compression, which implies fracture can indicate impending degradation induced failure; however, the distributions of the two events overlap so the lead time may be minimal. Extension of the model to include the multiple reactions that describe complete degradation, viscous relaxation, post-peak load mechanisms, and to three dimensions to explore the interactions of complex fracture patterns evoked by more realistic geometry is straightforward and ongoing.

36 MATERIALS SCIENCE↗

DOE OSTI2021

A sharp interface Lagrangian-Eulerian method for rigid-body fluid-structure interaction

Herein this paper introduces a sharp interface method to simulate fluid-structure interaction (FSI) involving rigid bodies immersed in viscous incompressible fluids. The capabilities of this methodology are benchmarked using a range of test cases and demonstrated using large-scale models of biomedical FSI. The numerical approach developed herein, which we refer to as an immersed Lagrangian-Eulerian (ILE) method, integrates aspects of partitioned and immersed FSI formulations by solving separate momentum equations for the fluid and solid subdomains, as in a partitioned formulation, while also using non-conforming discretizations of the dynamic fluid and structure regions, as in an immersed formulation. A simple Dirichlet-Neumann coupling scheme is used, in which the motion of the immersed solid is driven by fluid traction forces evaluated along the fluid-structure interface, and the motion of the fluid along that interface is constrained to match the solid velocity and thereby satisfy the no-slip condition. To develop a practical numerical method, we adopt a penalty approach that approximately imposes the no-slip condition along the fluid-structure interface. In the coupling strategy, a separate discretization of the fluid-structure interface is tethered to the volumetric solid mesh via stiff spring-like penalty forces. Our fluid-structure coupling scheme relies on an immersed interface method (IIM) for discrete geometries, which enables the accurate determination of both velocities and stresses along complex internal interfaces. Numerical methods for FSI can suffer from instabilities related to the added mass effect, but computational tests indicate that the methodology introduced here remains stable for selected test cases across a broad range of solid-fluid mass density ratios, including extremely small, nearly equal, equal, and large density ratios. Biomedical FSI demonstration cases include results obtained using this method to simulate the dynamics of a bileaflet mechanical heart valve in a pulse duplicator, and to model transport of blood clots in a patient-averaged anatomical model of the inferior vena cava.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

New scaling law for turbulent boundary layers with high surface mass transfer

A fundamental understanding of the phenomena occurring in the turbulent boundary layer in the presence of surface blowing is limited, and considerable disagreements persist even in describing primary quantities, such as the boundary layer profile. The theories based on the linear boundary layer equations show that the thickness of the sublayer increases in the presence of surface blowing; therefore, the viscous sublayer and law of the wall modify. In this study, direct numerical simulations (DNS) of turbulent boundary layers with uniform surface mass transfers are carried out in order to scale the velocity profile. Emphasis is placed on moderate to high mass transfer rates, which are relevant to the most common hybrid rockets configuration. DNS data are used to establish a functional law of the wall and a law of wake by means of the relation between the wall shear stress and surface mass transfer. Analysis of the mean kinetic energy budget shows that the magnitude of turbulent kinetic energy increases by surface mass transfer, and the production rate extends significantly in the inner layer as the injection rate increases. DNS data of various surface blowing are used to complete the closure of turbulence kinetic energy equation and develop an eddy viscosity model. The predicted turbulent kinetic energy and eddy viscosity agree with DNS data for moderate to high blowing rates.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Optimal surface-tension isotropy in the Rothman-Keller color-gradient lattice Boltzmann method for multiphase flow

The Rothman-Keller color-gradient (CG) lattice Boltzmann method is a popular method to simulate two-phase flow because of its ability to deal with fluids with large viscosity contrasts and a wide range of interfacial tensions. Here, two fluids are labeled red and blue, and the gradient in the color difference is used to compute the effect of interfacial tension. It is well known that finite-difference errors in the color-gradient calculation lead to anisotropy of interfacial tension and errors such as spurious currents. Here, we investigate the accuracy of the CG calculation for interfaces between fluids with several radii of curvature and find that the standard CG calculations lead to significant inaccuracy. Specifically, we observe significant anisotropy of the color gradient of order 7% for high curvature of an interface such as when a pinchout occurs. We derive a second order accurate color gradient and find that the diagonal nearest neighbors can be weighted differently than in the usual color-gradient calculation such that anisotropy is minimized to a fraction of a percent. The optimal weights that minimize anisotropy for the smallest radius of curvature interface are found to be w = (0.298, 0.284, 0.275) for diagonal nearest neighbors for the cases of the interface smoothing parameter β = (0.5, 0.7, 0.99), somewhat higher than the w = 0.25 value derived by Leclaire et al. [Leclaire, Reggio, and Trepanier, Computers and Fluids 48, 98 (2011)] based on obtaining isotropic errors to second order. We find that use of these optimal w values yields over a factor of 10 decrease in anisotropy and over a factor of 30 decrease in mean anisotropy relative to using the standard w = 1 value. And we find a factor of about 2 decrease in the anisotropic error and up to factor 15 decrease in mean anisotropic error relative to the choice of w = 0.25 for small radius of curvature interfaces. The improved CG calculations will allow the method to be more reliably applied to studies of phenomenology and pore scale processes such as viscous and capillary fingering, and droplet formation where surface-tension isotropy of narrow fingers and small droplets plays a crucial role in correctly capturing phenomenology. We present an example illustrating how different phenomena can be captured using the improved color-gradient method. Namely, we present simulations of a wetting fluid invading a fluid filled pipe where the viscosity ratio of fluids is unity in which droplets form at the transition to fingering using the improved CG calculations that are not captured using the standard CG calculations. We present an explanation of why this is so which relates to anisotropy of the surface tension, which inhibits the pinchouts needed to form droplets.

58 GEOSCIENCES↗

DOE OSTI2023

First Ever Field Pilot on Alaska's North Slope to Validate the Use of Polymer Floods for Heavy Oil EOR a.k.a Alaska North Slope Field Laboratory (ANSFL)

Alaska’s high viscosity oil resources that range between 20–30+ billion barrels represent about a third of known North Slope original oil in place (OOIP). These resources are primarily concentrated in the Schrader Bluff formation (also called West Sak on the Western North Slope) and Ugnu reservoirs and are categorized as “viscous oils” and “heavy oils” owing to their in-situ viscosities between 5–10,000 cP and up to a million+ cP respectively. The viscous oil deposits are relatively deeper (2,000 – 5,000 ft), whereas the heavy oils are somewhat shallower (2,000 – 4,000 ft). The typically shallow depths and the proximity to the continuous permafrost results in relatively lower formation temperatures and pressures, and consequently higher viscosities. The vertical depth vs. viscosity delineated in Paskvan et al. (2016) differentiates the viscous and heavy oils. As depicted in Paskvan et al. (2016), currently the main focus (referred to as “developing”) is on the viscous oils in the Schrader Bluff formation in the Milne Point Unit (MPU). Notwithstanding this Alaska North Slope (ANS) specific categorization, we use the industry adopted, all-inclusive term “heavy oil” for all high viscosity oils. Resource characterization and additional details can be found in topical publications of Paskvan et al. (2016) and Targac et al. (2005). Despite the vast resource base, the development pace, vis-à-vis the production of heavy oils has been very slow and limited due to multiple factors such as cost, logistics, challenging arctic environment, poor waterflood sweep efficiency due to mobility contrasts, and significantly high minimum miscibility pressures (MMP). Most importantly, typical or standard thermal methods that are commonplace elsewhere (Canada, California) are inapplicable due to the continuous permafrost. As a consequence, cumulative production of heavy and viscous oils is a little over 1% of OOIP slope wide and currently, there is hardly any production from Ugnu. However, on a broader level, these unfavorable factors are outweighed by the fact that (1) these resources, within the established infrastructure, are too large to ignore because of their strategic importance to the Nation and the State of Alaska and (2) Prudhoe Bay type diluent crude oil is still available for heavy oil transport through the Trans Alaska Pipeline System (TAPS). Similarly, from a reservoir standpoint, the following factors also are important offsets: (1) favorable rock characteristics of Schrader Bluff; (2) the promise demonstrated by the initial scoping studies (Seright 2010, 2011) suggesting significant increase of heavy oil recovery using polymer flooding; (3) successful field implementation in Canada, China and elsewhere in the world, and (4) availability of the existing pairs of horizontal injector-producer in Schrader Bluff The foregoing was recognized as the best readily available opportunity for significant investment by the US Department of Energy and the field operator Hilcorp Alaska LLC to conduct the first ever field scale experiment to test the polymer flooding technology to unlock the vast heavy oil resources on ANS. With this primary goal in mind, the research team embarked on a ~4.5 years long project that focused on the field polymer pilot complemented by supporting laboratory and simulation studies. As documented in this final report, over the course of the project, many lessons have been learned and valuable field and supporting laboratory data has been collected, which also is complemented by numerical reservoir simulations. We have been able to establish the injectivity of polymer solution, evidence of significant reduction in the water cut of previously waterflooded pattern, effective propagation of a hydrolyzed polyacrylamide (HPAM), benefits of low salinity water, provide practical guidance on handling of produced fluids containing breakthrough polymer, fit-for-purpose forecast-worthy history matched simulation model, polymer EOR benefit of 700-1000 bopd over waterflood, and most importantly a low polymer utilization factor of ~1.7 lb/stb. In summary this project is deemed as a scientific, technical and economic success, having met all objectives, fulfilled deliverables and within budget, providing impetus to apply polymer EOR throughout the Milne Point Field paving the way for even heavier viscosity oils in the Ugnu area, eventually extending the economic life of TAPS.

02 PETROLEUM↗

DOE OSTI2022

Co-flow injection for serial crystallography at X-ray free-electron lasers

Serial femtosecond crystallography (SFX) is a powerful technique that exploits X-ray free-electron lasers to determine the structure of macromolecules at room temperature. Despite the impressive exposition of structural details with this novel crystallographic approach, the methods currently available to introduce crystals into the path of the X-ray beam sometimes exhibit serious drawbacks. Samples requiring liquid injection of crystal slurries consume large quantities of crystals (at times up to a gram of protein per data set), may not be compatible with vacuum configurations on beamlines or provide a high background due to additional sheathing liquids present during the injection. Proposed and characterized here is the use of an immiscible inert oil phase to supplement the flow of sample in a hybrid microfluidic 3D-printed co-flow device. Co-flow generation is reported with sample and oil phases flowing in parallel, resulting in stable injection conditions for two different resin materials experimentally. A numerical model is presented that adequately predicts these flow-rate conditions. The co-flow generating devices reduce crystal clogging effects, have the potential to conserve protein crystal samples up to 95% and will allow degradation-free light-induced time-resolved SFX.

3D printing↗

DOE OSTI2026

Evaluating Polymer Properties with Different Additives for Carbon Capture and Other Applications

Anthropogenic climate change is one of this generation’s most pressing concerns, with the potential to completely alter the delicate balance we’ve struck with nature. Already, global temperatures have risen 1.29°C, leading to disrupted weather systems, extinctions, increased risks of wildfires, and sea level rise, to name a few effects. Carbon dioxide emission from the combustion of fossil fuels and other industrial activity is a large driver of this phenomenon, as it absorbs heat before it can be radiated away from Earth, trapping it. Carbon dioxide has reached unprecedented levels in our atmosphere, showing a 50% increase from preindustrial averages to a whopping 430 ppm. Thus, reducing the amount of carbon dioxide via carbon capture technology is an important endeavor that serves to benefit everyone. The Microencapsulated CO 2 Sorbent (MECS) team at Lawrence Livermore National Laboratory (LLNL) has turned to microencapsulation to approach this endeavor. Microcapsules provide an attractive approach to carbon capture, combining large surface areas for more efficient mass transfer, regenerative abilities, reduced solvent loss, and improved handling. Additionally, while existing carbon capture technology relies on industrial plants, capsules could present a modular approach to carbon capture, reducing the need for extensive physical infrastructure. The MECS team’s design consists of a polymer membrane that contains a liquid carbon sequestering sorbent, aqueous sodium carbonate. The carbon capturing reaction occurs in three distinct steps, the first of which is the dissolution of carbon dioxide into the sorbent solution and its conversion into carbonic acid (H 2 CO 3 ), shown in equations 1 and 2 respectively. Because this step hinges upon the ability of carbon dioxide to reach the solution inside the capsule, it is necessary that the microcapsule shell is permeable to carbon dioxide gas. The MECS team produces these microcapsules using the in-air droplet encapsulation apparatus (IDEA) shown in figure 1, which can produce uniform micron-scale droplets at speeds much faster than traditional single-dispersal microfluidic-based techniques. The IDEA Is 100 times faster than these current techniques and can reach up to 1000 times their speed when incorporating a multi-nozzle design. Additionally, because droplets are produced in-air via vibration, IDEA can decrease post-processing times and material waste by 99% and can fabricate microgels that are 10 to 100 times more viscous than can be produced via traditional microfluidics. While this design represents a breakthrough in the throughput, efficiency, and tunability of microcapsule production, it imposes a major constraint on the microcapsule curing process. Because microcapsule shells are crosslinked with UV light while falling 30 cm through the air, this gives them a reaction window of approximately 0.2 seconds. Thus, the system and shell formulations must be optimized such that the shells can be fully crosslinked within this very narrow window, prompting investigations into curing behavior.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Fluid Behavior in Nanoporous Silica

We investigate dynamics of water (H 2 O) and methanol (CH 3 OH and CH 3 OD) inside mesoporous silica materials with pore diameters of 4.0, 2.5, and 1.5 nm using low-field (LF) nuclear magnetic resonance (NMR) relaxometry. Experiments were conducted to test the effects of pore size, pore volume, type of fluid, fluid/solid ratio, and temperature on fluid dynamics. Longitudinal relaxation times (T 1 ) and transverse relaxation times (T 2 ) were obtained for the above systems. We observe an increasing deviation in confined fluid behavior compared to that of bulk fluid with decreasing fluid-to-solid ratio. Our results show that the surface area-to-volume ratio is a critical parameter compared to pore diameter in the relaxation dynamics of confined water. An increase in temperature for the range between 25 and 50°C studied did not influence T 2 times of confined water significantly. However, when the temperature was increased, T 1 times of water confined in both silica-2.5 nm and silica-1.5 nm increased, while those of water in silica-4.0 nm did not change. Reductions in both T 1 and T 2 values as a function of fluid-to-solid ratio were independent of confined fluid species studied here. The parameter T 1 /T 2 indicates that H 2 O interacts more strongly with the pore walls of silica-4.0 nm than CH 3 OH and CH 3 OD.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Chiral propulsion: The method of effective boundary conditions

We propose to apply an “effective boundary condition” method to the problem of chiral propulsion. For the case of a rotating helix moving through a fluid at a low Reynolds number, the method amounts to replacing the original helix (in the limit of small pitch) by a cylinder, but with a special kind of partial slip boundary conditions replacing the non-slip boundary conditions on the original helix. These boundary conditions are constructed to reproduce far-field velocities of the original problem and are defined by a few parameters (slipping lengths) that can be extracted from a problem in planar rather than cylindrical geometry. We derive the chiral propulsion coefficients for spirals, helicoids, helically modulated cylinders and some of their generalizations using the introduced method. In the case of spirals, we compare our results with the ones derived by Lighthill and find a very good agreement. Here, the proposed method is general and can be applied to any helical shape in the limit of a small pitch. Furthermore, we have established that for a broad class of helical surfaces the dependence of the chiral propulsion on the helical angle θ is universal, x ~ cos θ sin 2θ with the maximal propulsion achieved at the universal angle θ m = tan –1 (1/√2) ≈ 35.26°.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Theory of the effect of external stress on the activated dynamics and transport of dilute penetrants in supercooled liquids and glasses

We generalize the self-consistent cooperative hopping theory for a dilute spherical penetrant or tracer activated dynamics in dense metastable hard sphere fluids and glasses to address the effect of external stress, the consequences of which are systematically established as a function of matrix packing fraction and penetrant-to-matrix size ratio. All relaxation processes speed up under stress, but the difference between the penetrant and matrix hopping (alpha relaxation) times decreases significantly with stress corresponding to less time scale decoupling. A dynamic crossover occurs at a critical “slaving onset” stress beyond which the matrix activated hopping relaxation time controls the penetrant hopping time. This characteristic stress increases (decreases) exponentially with packing fraction (size ratio) and can be well below the absolute yield stress of the matrix. Below the slaving onset, the penetrant hopping time is predicted to vary exponentially with stress, differing from the power law dependence of the pure matrix alpha time due to system-specificity of the stress-induced changes in the penetrant local cage and elastic barriers. An exponential growth of the penetrant alpha relaxation time with size ratio under stress is predicted, and at a fixed matrix packing fraction, the exponential relation between penetrant hopping time and stress for different size ratios can be collapsed onto a master curve. Direct connections between the short- and long-time activated penetrant dynamics and between the penetrant (or matrix) alpha relaxation time and matrix thermodynamic dimensionless compressibility are also predicted. The presented results should be testable in future experiments and simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Simulation of Particulate Transport for Delivery of Solid Amendments into the Subsurface: FY24 Status Report

For particulate-based amendments to be viable for field-scale remediation at the Hanford Site (e.g., 200 DV-1 Operable Unit), particles need to be delivered a sufficient radial distance from an injection well and retained at concentrations high enough for effective treatment. An accurate description of the particle radius of influence (ROI) is critical for developing an overall remediation strategy. However, field-scale particle simulations are currently limited due to insufficient simulation capabilities and a lack of experimental data to validate and parameterize particle transport models. To help build toward field-scale deployment, this fiscal year (FY) we have (1) developed a pre screening tool to estimate particle transport, (2) implemented particle transport models within PFLOTRAN, and (3) conducted preliminary estimations of particle ROI. While field-scale numerical simulations will ultimately be necessary before remedy design and field implementation, we have developed a pre-screening tool that offers valuable estimations of expected particle injectability and ROI in a 1-D system. The advantage of the tool is that it does not require extensive laboratory experiments and instead makes predictions based solely on routine laboratory measurements. This tool can assist in down-selection and decision-making by identifying which particle amendment systems are worth pursuing in future laboratory experiments, such as 1-D column tests and beyond. With any system, scaling up from the lab to the field presents challenges. Currently, there is no field data available for model calibration or validation. However, the theoretical particle models being developed herein are the best tools available to guide progress toward field deployment. To help bridge this gap and verify model predictions, larger-scale lab experiments are being proposed. To advance simulation capabilities, six particle transport models are being integrated into the reactive transport simulator PFLOTRAN. These include colloid filtration theory (CFT) and five additional particle transport models (M1-M5). Each model, from M1 to M5, progressively incorporates additional particle transport and retention processes. Ultimately, the simplest model capable of accurately describing 1-D column data will be selected and parameterized. During FY24, the CFT and M1 model have been fully implemented within PFLOTRAN. Using an existing 1 D column experiment, the two currently implemented particle transport models (CFT and M1), and associated parameters, were fit to this experiment. While simpler model formulations are helpful for estimations, these formulations could not fully describe particle transport and retention behavior in the previous 1-D column experiment. Thus, additional complexities will need to be considered, which will be accounted for in the M2-M5 model formulations. Additionally, because a viscous, shear thinning fluid was required to keep particles in suspension, considerations for flow will also need to also be accounted for. Therefore, a new immiscible two-phase flow mode is currently being implemented in PFLOTRAN. With some modifications, this new flow module could also support simulation of non-Newtonian liquid amendments, foams, and emulsions. We also estimated the expected ROI of solid amendments using 1-D simulations. The average predicted ROI was approximately 15 ft for micron-sized zero valent iron (mZVI) suspended in xanthan gum (XG). Using the pre screening tool and ROI estimates, additional amendment-delivery laboratory characterization and experiments are proposed. The results from additional experiments can be used to validate and parametrize particulate transport model formulations, which will ultimately provide predictive capabilities for field amendment-delivery systems.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2022

Observations of phase changes in monoolein during high viscous injection

Serial crystallography of membrane proteins often employs high-viscosity injectors (HVIs) to deliver micrometre-sized crystals to the X-ray beam. Typically, the carrier medium is a lipidic cubic phase (LCP) media, which can also be used to nucleate and grow the crystals. However, despite the fact that the LCP is widely used with HVIs, the potential impact of the injection process on the LCP structure has not been reported and hence is not yet well understood. The self-assembled structure of the LCP can be affected by pressure, dehydration and temperature changes, all of which occur during continuous flow injection. These changes to the LCP structure may in turn impact the results of X-ray diffraction measurements from membrane protein crystals. To investigate the influence of HVIs on the structure of the LCP we conducted a study of the phase changes in monoolein/water and monoolein/buffer mixtures during continuous flow injection, at both atmospheric pressure and under vacuum. The reservoir pressure in the HVI was tracked to determine if there is any correlation with the phase behaviour of the LCP. The results indicated that, even though the reservoir pressure underwent (at times) significant variation, this did not appear to correlate with observed phase changes in the sample stream or correspond to shifts in the LCP lattice parameter. During vacuum injection, there was a three-way coexistence of the gyroid cubic phase, diamond cubic phase and lamellar phase. During injection at atmospheric pressure, the coexistence of a cubic phase and lamellar phase in the monoolein/water mixtures was also observed. The degree to which the lamellar phase is formed was found to be strongly dependent on the co-flowing gas conditions used to stabilize the LCP stream. A combination of laboratory-based optical polarization microscopy and simulation studies was used to investigate these observations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗