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DOE OSTI2024

Rigidity‐Driven Structural Isomers in the NaCl–Ga 2 S 3 System: Implications for Energy Storage

Alternative energy sources require the search for innovative materials with promising functionalities. Systems with unusual chemical properties represent an insufficiently explored domain, concealing unexpected features. Using diffraction and Raman spectroscopy over a wide temperature range, supported by first‐principles simulations, a rare phenomenon is unveiled: phase‐dependent chemical interactions between binary components in the NaCl–Ga 2 S 3 system. In this unique occurrence, previously intact binary crystalline species transform upon melting into mixed liquid structural isomers, forming bonds with new partners. The chemical combinatorics appears to be fully reversible for stable crystals and liquids. Despite this, rapidly frozen glasses out of thermodynamic equilibrium remain in a metastable isomeric state, offering remarkable properties, particularly a high room‐temperature Na + conductivity, comparable to the best sodium halide superionic conductors and therefore encouraging for sodium solid‐state batteries and energy applications. A rigidity paradigm is responsible for the observed phenomenon, as the extremely constrained Ga 2 S 3 crystal lattice does not survive viscous flow, breaking up at a short‐range level. The removal of rigidity constraints and dense packing leads to a significant increase in empty space, which is the origin of high sodium diffusivity. Broadly, the rigidity‐driven structural isomerism opens up an inspiring path to the discovery of atypical materials.

25 ENERGY STORAGE↗

DOE OSTI2020

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

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

42 ENGINEERING↗

DOE 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 OSTI2025

Global Simulations of Phase State and Equilibration Time Scales of Secondary Organic Aerosols with GEOS-Chem

The phase state of secondary organic aerosols (SOA) can range from liquid through amorphous semisolid to glassy solid, which is important to consider as it influences various multiphase processes including SOA formation and partitioning, multiphase chemistry, and cloud activation. In this study, we simulate the glass transition temperature and viscosity of SOA over the globe using the global chemical transport model, GEOS-Chem. The simulated spatial distributions show that SOA at the surface exist as liquid over equatorial regions and oceans, semisolid in the midlatitude continental regions, and glassy solid over lands with low relative humidity. The predicted SOA viscosities are mostly consistent with the available measurements. In the free troposphere, SOA particles are mostly predicted to be semisolid at 850 hPa and glassy solid at 500 hPa, except over tropical regions including Amazonia, where SOA are predicted to be low viscous. Phase state also exhibits seasonal variation with a higher frequency of semisolid and solid particles in winter compared to warmer seasons. We calculate equilibration time scales of SOA partitioning (τ eq ) and effective mass accommodation coefficient (α eff ), indicating that τ eq is shorter than the chemical time step of GEOS-Chem of 20 min and αeff is close to unity for most locations at the surface level, supporting the application of equilibrium SOA partitioning. However, τ eq is prolonged and α eff is lowered over drylands and most regions in the upper troposphere, suggesting that kinetically limited growth would need to be considered for these regions in future large-scale model studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Suppression of electroconvective and morphological instabilities by an imposed cross flow of the electrolyte

Electroconvective (EC) instability and its influence on surface morphological perturbations (Morph) are important in many applications, including electrodialysis, batteries, and fuel cells. In this work, we study the effects of a two-dimensional channel flow on the EC and Morph instabilities using two approaches. In the bulk analysis, we derive the asymptotic solutions for small and large wave numbers by neglecting the space charge layer and imposing a second kind electroosmosis slip velocity boundary condition on the electroneutral bulk region. In the full analysis, the instability of the entire region of the liquid electrolyte is analyzed using the ultraspherical spectral method. Both studies show that the flow significantly affects the EC instability. The imposed flow distorts the concentration field, causing a sheltering effect which hinders the ion transport from low- to high-concentration regions, and therefore suppresses the EC instability below a certain wave number. In combination with the viscous stabilization of the high wave number modes by the space charge layer, a sufficiently strong imposed flow can fully suppress the EC instability. The increment in the critical voltage for the instability onset is roughly proportional to the square root of the product of imposed velocity and double layer thickness. The imposed flow has a smaller effect on the Morph instability, except that it may remove the morphological modes resulting from the EC instability and thereby change the wave number of the most unstable mode.

42 ENGINEERING↗

DOE OSTI2026

Effects of Dimethylamino Functional Group Substitution on the Physical, Structural and Radiolytic Properties of Pyridinium Ionic Liquids

A diverse range of 4-dimethylaminopyridinium (DMAP) bis(trifluoromethylsulfonyl)-amide ionic liquids with specific functionalities (alkyl, alkoxy, hydroxyalkyl and benzyl) were designed, characterized and compared with their pyridinium analogs in terms of their physical and radiolytic properties. The influence of the dimethylamino group on ionic liquid structure was investigated by X-ray diffraction and molecular dynamics simulations. The influence of the electron-donating ability of the dimethylamino-substituted cation is evident in the differences in the electronic density of states between the DMAP and pyridinium ILs. This leads to substantial changes in the radical transients observed in pulse radiolysis of the neat ILs. It was found that the DMAP salts were higher melting, more viscous and less conducting than their pyridinium analogs. However, the DMAP salts exhibited higher thermal stabilities and could therefore be useful for high-temperature applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Twin-screw granulation: Mechanistic understanding of the effect of material properties on key granule quality attributes through the analysis of mixing dynamics and granulation rate mechanisms

This study focuses on understanding the effect of material properties on granule quality attributes through the analysis of mixing dynamics and granulation rate mechanisms. Powder wettability, binder viscosity, and liquid-to-solid (L/S) ratio were the factors that were investigated in this study. Further, the mixing occurring inside the twin-screw granulator (TSG) was quantitatively assessed by obtaining the axial dispersion coefficient from the experimentally measured residence time distribution (RTD) curves. It was observed that the quality of the nuclei fed to the kneading zone significantly affected the mixing dynamics. The quality of nuclei was governed by nucleation kinetics, which in turn was principally affected by the liquid saturation of the nuclei and the ratio of drop penetration time and encounter time, which in turn were affected by the L/S ratio and binder viscosity respectively. The hydrophobicity of the blend mainly affected the extent of nucleation. The type of nuclei entering the kneading zone and mixing dynamics in the TSG also determined whether the granulation growth mechanism was “layering-dominant” or “viscous-dominant”. It was also shown that the resultant granule quality attributes were a reflection of the growth mechanisms. Ultimately, a mechanistic link between material properties, mixing dynamics, granulation rate mechanisms, and granule quality attributes was established.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Reactive Modified Epoxy Resin and Its Miscible Blends Based on Recycled Oligomers from Solvolysis

Chemical depolymerization of fully cured epoxy resin with 20% reactive modifier was successfully performed via a solvent-assisted solvolysis process into low molecular weight recyclable oligomers (RO) at 240 °C in a pressure vessel at 650 psi for 4 h. The thermoset epoxy resin was depolymerized into transparent brown viscous fluid with a higher viscosity than the uncured epoxy resin with approximately 93% yield. Different concentrations of the RO were homogeneously mixed with the pure epoxy resin, and their curing kinetics, viscosity, FTIR, mechanical properties, DMA, and cross-link density were investigated. The curing kinetics of the pure reactive modified epoxy resin (baseline) and its mixtures with RO of different concentrations were investigated under both isothermal and nonisothermal conditions using small amplitude oscillatory shear flow. The elastic and viscous moduli (G′ and G″), complex viscosity (η*), and tan δ values were evaluated at different curing times and temperatures. The G′, G″, and η* increased dramatically, while tan δ decreased strongly by several orders of magnitude at the gel point. The zero-shear viscosity (η 0 ) was determined from the angular frequency dependent on η* based on the Cross model for different blend compositions in the liquid state before curing. The composition dependence of η 0 showed a positive deviation from the linear mixing rule and was well described by the Lecyar model. Here, the apparent activation energy of curing (E a ) was also evaluated according to the Arrhenius equation and was found to be 46 ± 2 kJ/mol regardless of the different contents of RO. For all blends up to 40 wt % RO, only one tan δ peak systematically shifting to lower temperatures with increasing content of RO was observed in the DMA measurements, indicating that the epoxy resin and the RO are miscible with up to 40 wt % RO.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Taylor-Couette Flow Modeling (Rev.1)

The Taylor-Couette Flow is a form of viscous flow in which fluid flows between two cylindrical walls with a prescribed rotation. A diagram is shown on the right (Figure 1) where Ω is the rotational velocity, H is the distance between the two cylinders, R is the radius the outer cylinder, r is the radius of the inner cylinder and L is the length of the cylinders. When the rotating inner cylinder reaches a critical velocity, the flow of the liquid becomes unstable and creates vortices in between the layers. In this experiment, the Taylor-Couette cylinders were modeled so that the vortices would be created after reaching a critical velocity. After the initial experiment, the velocity of the inner cylinder was decreased and increased to look at how the results changed.

42 ENGINEERING↗

DOE OSTI2026

Microchannel-based Membrane-less Extraction of Li from Unconventional Lithium Sources & the Separation of REE

This final report provides an overview of the Project's entire duration, covering July 1, 2021 to December 31, 2023. It primarily focuses on the achievements, technological developments, and unique challenges the team faced while working on separating and extracting Lithium from produced waters. The project's primary aim was to create an integrated, high-throughput, membrane-less, and modular microfluidic platform that could extract Lithium from unconventional sources. We have successfully met all goals and milestones envisioned in the SOPO document. The most critical primary milestones, including the Go-No-Go milestone (refer to the Gantt chart in the Appendices), were successfully accomplished. We demonstrated phase separation (>90%) and extraction (>85%) performance in the MPSE using synthetic, and representative produced water composition feed at 50 ml/min total flow through MPSE 36. We have also performed a parametric study of the MPSE operations, beyond the scope of SOPO, exploring operating conditions of current and broader interest. The extended investigation of operational parameters is concurrent with our efforts to seek further development of the MPSE technology beyond the scope of the Project. Along these lines of development, we have made efforts to be responsive to DOE calls for technological developments of other types of resources (beyond PW) for the recovery of Critical Materials and higher TRL development (beyond TRL 4). During the work on this Project, we developed and implemented three innovative technical approaches that emerged from our efforts to successfully meet the Project milestones. The innovative & original technical approaches developed and implemented in this Project are now the contributions to process engineering that could be clearly credited to the Project. First, Convergent Design Approach is a comprehensive feedforward & feedback loop of four design phases: i) design for functionality, ii) design for manufacturing, iii) design for sustainability, and iv) design for market. Next was Process Intensification. A major aim of this Project was to create an innovative phase separation & extraction microscale-based technology for Li separation – thus the words microchannel-based in the Project title. A microscale-based technology is intrinsically in the center of the Process Intensification domain as defined by its unique principles. Therefore, Process Intensification was implicitly envisioned in the Project’s SOPO. Lastly, Time Scale Analysis is a novel tool for discovering the needs and directions of Process Intensification implementations in any process technology. This Project is fully credited for developing and implementing the three novel technical approaches mentioned above. These are general contributions to process engineering that emerged from this Project. Beyond the original SOPO scope, the OSU-U.Pitt research group utilized a Convergent Design methodology, integrating first-principles mathematical modeling with experimental validation on the Minimum Development Vehicle. By creating these Digital Twins, the team rapidly assessed manufacturing iterations to support TEA analysis. This framework further enabled the development of advanced Surface Modification Techniques, where hydrophobic and oleophobic coating strategies were optimized via Digital Twin tools and validated through rigorous 100-hour longevity testing. TEA Analysis: The closing efforts of this Project were focused on the TEA analysis. TEA analysis had two primary functions: i) enabling critical assessments of design variations withing 10 the Concurrent Design Approach, thus enabling evolution of the MPSE design to reach faster- better-cheaper alternatives; and ii) to create a bridge between the accomplishments of this Project and future projects of higher TRL, beyond TRL 6 level. It is important to note that the TEA model created in the Project stirred the technological solutions for the recovery of critical materials toward a vision of a very profitable modular plant that has unique zero-waste water discharge signature. More importantly, thanks to our experimental performance data and conservative assumptions, the TEA model predicts minimal technological and investment risks. Low cost of a modular unit of a nominal capacity of [1000 tons of Li 2 CO 3 /year] positions the MPSE based technology within the reach of community investors, thus offering a paradigm shift in the development of critical technologies. The project successfully navigated two primary challenges: solvent selection and manufacturing adaptation. Restricted by the SOPO to existing literature for lithium recovery, the team identified a critical need for a "material excellence program" to develop next-generation solvents, eventually concluding with a preliminary investigation into promising Ionic Liquids (ILs). Simultaneously, COVID-19 supply chain disruptions forced a pivot from traditional manufacturing to advanced additive methods at ATAMI-OSU. By transitioning from stainless steel to 3D-printed polymer substrates, the team achieved a transformative three-order-of- magnitude reduction in manufacturing costs and compressed prototyping timelines from several months to just two days. The MPSE technology offers significant energy, environmental, and economic advantages by overcoming the traditional bottlenecks of phase-separation hardware and contactor size. Unlike conventional mixer-settlers or membrane-based systems, MPSE operates without moving parts or fouling-prone membranes, achieving robust performance even with challenging, viscous, or particulate-heavy feeds. Key performance metrics include an energy intensity reduction of 5–50x (3–40 kJ/m 3 ) compared to incumbent technologies and a dramatic reduction of processing time to under 60 seconds, which drastically reduces the physical plant footprint. These technical efficiencies translate into superior economic outcomes; for a 100 t/year Li 2 CO 3 facility, implementing MPSE is projected to nearly halve contactor CAPEX (from $\$$6.08M to $\$$3.01M) and significantly increase the project's Net Present Value (NPV), derisking new investment and enabling distributed critical-mineral processing configurations. The commercialization of MPSE technology is being spearheaded by Vigsur Dynamics Inc., which has adopted a structured, parallel approach to technical and business development since its formation in January 2026. Following extensive customer discovery and engagement with the Oregon State University accelerator, Vigsur Dynamics is working to establish a business model that transitions from pilot demonstrations to modular hardware sales, ultimately aiming for a "build-own-operate" service strategy. Current technical milestones—including 100 hours of continuous operation, superior energy efficiency, and successful 6-unit modular scale-up— provide a foundation for this transition. Backed by ongoing IP licensing and a growing network of industrial and venture advisors, the company is actively de-risking the platform to replace conventional mixer-settler systems in the critical minerals market.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Theory-Enabled High-Throughput Screening of Ion Dissociation Explains Conductivity Enhancements in Diluted Ionic Liquid Mixtures

The growing demand for room-temperature ionic liquids (RTILs) for energy applications necessitates the development of an efficient screening platform. Here, in this study, we successfully developed a fully automated high-throughput RTIL screening platform specifically designed for assessing ionic conductivity. By utilizing the 96 wells of a microtiter plate as individual electrolysis cells, we measured the ionic conductivity of 22 different RTILs, encompassing various combinations of cations and anions, and benchmarked the values with existing literature. We also employed the screening platform to investigate the conductivities of RTIL mixtures with a nonaqueous solvent, ethylene glycol (EG). Specific combinations of RTILs with EG result in approximately 200% enhancement in the conductivity values compared to the pure RTILs. To understand the underlying mechanisms responsible for this enhancement, we developed a theoretical framework for ionic conductivity that considers factors such as the degree of dissociation, viscous forces, and molal volume of the RTIL-EG mixtures. The optimized electrolyte mixture was then employed in the migration-assisted moisture gradient (MAMG) CO 2 capture process to study the effects of improved ionic conductivity on the energy efficiency of the process. Notably, the enhanced conductivity of the RTIL-EG mixture led to a nearly 50% reduction in energy consumption for capturing CO 2 . These outcomes highlight the effectiveness of our strategy in screening RTILs and improving existing processes. Moreover, this fully automated high-throughput setup, combined with the developed theoretical framework, provides a comprehensive platform for screening and studying RTIL mixtures with different solvents, enabling their application in various fields.

25 ENERGY STORAGE↗

DOE OSTI2021

Computational Fluid Dynamics Simulation of Compressible Non-Newtonian Biomass in a Compression-Screw Feeder

Compression-screw feeders play a critical role in biorefineries to transport lignocellulosic biomass feedstocks from the feeding hoppers to biomass-conversion reactors in order to pretreat and convert biomass to hydrocarbon liquid biofuels and other power and energy resources. One of the main challenges in the operation of screw feeder is plugging and jamming of compressed biomass with high concentration of insoluble solids. The focus of this paper is to numerically investigate the screw feeder at these challenging operating conditions and help with the optimization of the screw feeder design to avoid operation failure. In this work a customized CFD model based on open-source OpenFOAM package [1] was developed to simulate the concentrated biomass as a highly viscous non-Newtonian fluid in the screw feeder. The biomass is modeled as a single-phase compressible Bingham fluid with a plastic viscosity as well as a density-dependent yield stress. The compressibility formulation (pressure-dependent density) and the density-dependent yield stress formulation in the governing equations follow the suggestions from a recent study by Duncan et al. [2]. A pilot-scale hopper/screw feeding system at NREL [3] is used to compare the experimental observations with our simulation results. The auger is 280 mm long and tapered with outer diameter changing from 80 mm to 35 mm. The auger rotates from 10 to 60 rpm in a conical throat which contains anti-rotational bars. The simulations predicted the required torque for the screw feeder and the pressure increase at the exit for biomass feedstocks with various fluid viscosity properties and auger rotating speeds. The analysis of the stress forces helped to identify the critical conditions were the screw feeder excessive wear or jamming could occur.

biofuels↗

DOE OSTI2024

"Hall" transport of liquid crystal solitons in Couette flow

Topology establishes a unifying framework for a diverse range of scientific areas including particle physics, cosmology, and condensed matter physics. One of the most fascinating manifestations of topology in the context of condensed matter is the topological Hall effect, and its relative: the Skyrmion Hall effect. Skyrmions are stable vortex-like spin configurations in certain chiral magnets, and when subject to external electric currents can drift in the transverse direction to the current. These quasi-particles are characterised by a conserved topological charge which in the Skyrmion Hall effect plays the role of electric charges in the ordinary Hall effect. Recently, it has been shown that liquid crystals endowed with chiral properties serve as an ideal testbed for the fundamental investigation of topological solitons, including their two- and three-dimensional realisations. Here, we show experimentally and numerically that three-dimensional solitons aka "torons" exhibit a Hall-like effect when driven by shear flows: the torons are deflected in the direction perpendicular to the shear plane. The experimental results are rationalised in terms of the dynamic Ericksen-Leslie equations, which predict the emergence of the transverse component of the net mass flow, the magnitude of which scales as the 3rd power of the shear rate. The perturbation analysis highlights an interplay of the viscous and chiral elastic torques as the mechanism for the emergence of net transverse currents. Numerical simulations demonstrate, however, that torons are not merely dragged by the flow but move with their own transverse speed, much larger than the average flow velocity in the transverse direction. Our findings may enable responsive microfluidic applications relying on soft topological solitons.

FOS: Physical sciences↗

DOE OSTI2024

Relative permeabilities for two-phase flow through wellbore cement fractures

Multiple fluids are likely to exist in fractures and flow paths associated with leaky wellbores, including liquids (e.g., crude oil) and gases (e.g., gas exsolved from liquid). These fluids occupy and move through different portions of the pore spaces within the fractures depending on many factors, including fluid properties, fracture size, and the amount of the different fluids. Upward leakage of any phase, through the fracture, can contaminate water-bearing formations, create hazardous surface conditions, and compromise the functionality of the wellbore. Early signs of wellbore leaks may be expressed by anomalous pressure behavior at surface monitoring points on cavern storage wells. These pressure anomalies are difficult to interpret, necessitating knowledge of the factors that affect the multiphase flow in fractures and porous media. These parameters are critical to modeling multiphase flow in fractures. This insight can guide further diagnosis and maximize leak remediation. Here, our study focuses on the relationship of the liquid–gas relative permeabilities for representative variable-aperture wellbore cement fracture. To obtain the relative permeability of each phase, two-phase flow tests were conducted where both fluids were flowing simultaneously through a fractured wellbore cement specimen under a range of factors, namely (1) aperture size, (2) capillary numbers, and (3) viscosity ratio. The flow experiments were conducted under a range of confining stresses and flow velocities, using nitrogen gas and silicone oils (of different viscosities) in a specially designed pressure vessel. The sum of gas and oil relative permeabilities were found to be less than one under all conditions, which indicates that the presence of one phase affects the permeability of the other phase, and vice versa. Since the gas phase flow conditions include a significant inertial flow component in addition to viscous flow, the inertial flow coefficients at different saturation states are presented. The factors affecting the relationship between the relative permeabilities are discussed in detail. A new mathematical model for estimating the relative permeability of wellbore cement fracture is presented and experimentally validated.

58 GEOSCIENCES↗

DOE OSTI2020

Scaling relationships for the elastic moduli and viscosity of mixed lipid membranes

The elastic and viscous properties of biological membranes play a vital role in controlling cell functions that require local reorganization of the membrane components as well as dramatic shape changes such as endocytosis, vesicular trafficking, and cell division. These properties are widely acknowledged to depend on the unique composition of lipids within the membrane, yet the effects of lipid mixing on the membrane biophysical properties remain poorly understood. Here, we present a comprehensive characterization of the structural, elastic, and viscous properties of fluid membranes composed of binary mixtures of lipids with different tail lengths. We show that the mixed lipid membrane properties are not simply additive quantities of the single-component analogs. Instead, the mixed membranes are more dynamic than either of their constituents, quantified as a decrease in their bending modulus, area compressibility modulus, and viscosity. While the enhanced dynamics are seemingly unexpected, we show that the measured moduli and viscosity for both the mixed and single-component bilayers all scale with the area per lipid and collapse onto respective master curves. This scaling links the increase in dynamics to mixing-induced changes in the lipid packing and membrane structure. More importantly, the results show that the membrane properties can be manipulated through lipid composition the same way bimodal blends of surfactants, liquid crystals, and polymers are used to engineer the mechanical properties of soft materials, with broad implications for understanding how lipid diversity relates to biomembrane function.

59 BASIC BIOLOGICAL SCIENCES↗

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

Torque and Angular-Momentum Transfer in Merging Rotating Bose-Einstein Condensates

When rotating classical fluid drops merge together, angular momentum can be advected from one to another due to the viscous shear flow at the drop interface. It remains elusive what the corresponding mechanism is in inviscid quantum fluids such as Bose-Einstein condensates (BECs). In this work, we report our theoretical study of an initially static BEC merging with a rotating BECin three-dimensional space along the rotational axis. We show that a solitonlike sheet, resembling a corkscrew, spontaneously emerges at the interface. Furthermore, rapid angular momentum transfer at a constant rate universally proportional to the initial angular-momentum density is observed. Strikingly, this transfer does not necessarily involve fluid advection or drifting of the quantized vortices. We reveal that the corkscrew structure can exert a torque that directly creates angular momentum in the static BEC and annihilates angular momentum in the rotating BEC. Uncovering this intriguing angular momentum transport mechanism may benefit our understanding of various coherent matter-wave systems, spanning from atomtronics on chips to dark matter BECs at cosmic scales.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Shear-induced polydomain structures of nematic lyotropic chromonic liquid crystal disodium cromoglycate

Lyotropic chromonic liquid crystals (LCLCs) represent aqueous dispersions of organic disk-like molecules that form cylindrical aggregates. Despite the growing interest in these materials, their flow behavior is poorly understood. Here, we explore the effect of shear on dynamic structures of the nematic LCLC, formed by 14 wt% water dispersion of disodium cromoglycate (DSCG). We employ in situ polarizing optical microscopy (POM) and small-angle and wide-angle X-ray scattering (SAXS/WAXS) to obtain independent and complementary information on the director structures over a wide range of shear rates. The DSCG nematic shows a shear-thinning behavior with two shear-thinning regions (Region I at $\dot{\gamma}$ < 1 s -1 and Region III at $\dot{\gamma}$ > 10 s -1 ) separated by a pseudo-Newtonian Region II (1 s-1 < $\dot{\gamma}$ < 10 s -1 ). The material is of a tumbling type. In Region I, $\dot{\gamma}$ < 1 s -1 , the director realigns along the vorticity axis. An increase of [small gamma, Greek, dot above] above 1 s -1 triggers nucleation of disclination loops. The disclinations introduce patches of the director that deviates from the vorticity direction and form a polydomain texture. Extension of the domains along the flow and along the vorticity direction decreases with the increase of the shear rate to 10 s -1 . Above 10 s -1 , the domains begin to elongate along the flow. At $\dot{\gamma}$ > 100 s -1 , the texture evolves into periodic stripes in which the director is predominantly along the flow with left and right tilts. The period of stripes decreases with an increase of $\dot{\gamma}$. The shear-induced transformations are explained by the balance of the elastic and viscous energies. In particular, nucleation of disclinations is associated with an increase of the elastic energy at the walls separating nonsingular domains with different director tilts. The uncovered shear-induced structural effects would be of importance in the further development of LCLC applications.

36 MATERIALS SCIENCE↗