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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
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 OSTI2024

Out-of-equilibrium interactions and collective locomotion of colloidal spheres with squirming of nematoelastic multipoles

Many living and artificial systems show similar emergent behavior and collective motions on different scales, starting from swarms of bacteria to synthetic active particles, herds of mammals, and crowds of people. What all these systems often have in common is that new collective properties like flocking emerge from interactions between individual self-propelled or driven units. Such systems are naturally out-of-equilibrium and propel at the expense of consumed energy. Mimicking nature by making self-propelled or externally driven particles and studying their individual and collective motility may allow for deeper understanding of physical underpinnings behind collective motion of large groups of interacting objects or beings. Here, in this work, using a soft matter system of colloids immersed into a liquid crystal, we show that resulting so-called nematoelastic multipoles can be set into a bidirectional locomotion by external oscillating electric fields. Out-of-equilibrium elastic interactions between such colloidal objects lead to collective flock-like behaviors emerging from time-varying elasticity-mediated interactions between externally driven propelling particles. Repulsive elastic interactions in the equilibrium state can be turned into attractive interactions in the out-of-equilibrium state under applied external electric fields. We probe this behavior at different number densities of colloidal particles and show that particles in dense dispersions collectively select the same direction of a coherent motion due to elastic interactions between near neighbors. In our experimentally implemented design, their motion is highly ordered and without clustering or jamming often present in other colloidal transport systems, which is promising for technological and fundamental-science applications, like nano-cargo transport, out-of-equilibrium assembly, and microrobotics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Correlating inter-particle forces and particle shape to shear-induced aggregation/fragmentation and rheology for dilute anisotropic particle suspensions: A complementary study via capillary rheometry and in-situ small and ultra-small angle X-ray scattering

Predicting the stability of suspensions composed of anisotropic particles is difficult due to the complexity and interplay of hydrodynamic and colloidal forces. For example, it is not well understood how non-spherical particle shapes affect suspension-rheological responses. This study presents evidence showing how the stacking of boehmite platelets dispersed in aqueous solution leads to moderate shear thinning, even at low boehmite mass fractions. Wide angle X-ray, small angle X-ray, and ultra-small angle X-ray scattering were used to simultaneously monitor changes to the size and fractal dimensions of boehmite aggregates from 6 – 10,000 Å as the sample was recirculated through an in situ capillary rheometer. The latter also provided simultaneous measurements of the viscosity of the suspensions. Computational fluid dynamics modeling of the apparatus was used to provide a more rigorous analysis of the fluid flow. In addition to shear-induced aggregation/fragmentation correlated to a complicated balance between hydrodynamic and colloidal forces, the results indicate that orientationally-dependent interactions, arising from non-spherical boehmite aggregate sub-units, may explain the relatively large experimental viscosity when the hydrodynamic force is small compared to colloidal forces. Ultimately, the results from this study can provide a foundation for future work investigating particle shape effects on colloidal and hydrodynamics forces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Energy-conserving contact dynamics of nonspherical rigid-body particles

Understanding the contact dynamics of nonspherical particles is crucial for accurately modeling colloidal and granular systems where shape anisotropy dictates structural organization and transport properties. We here introduce an energy-conserving contact dynamics framework for arbitrary convex rigid-body particles by implementing vertex–boundary interactions in 2D and vertex–surface and edge–edge detection in 3D. The established formulation enables continuous force evaluation and prevents particle overlap while conserving total energy during translational and rotational motion. We demonstrate the framework’s stability and its utility to capture packing behavior, anisotropic diffusion, and equations of state of polygonal and polyhedral particles as examples. The framework establishes a robust and extensible foundation for investigating nonequilibrium dynamics of complex nonspherical particulate systems, enabling enhanced understanding of phenomena across spatiotemporal scales in self- and directed-assembly, granular flows, and hydrodynamics, potentially coupled with interactions that represent underlying physical mechanisms.

Discrete element method↗
NASA NTRS2018

Measuring Work of Adhesion of Polystyrene Microspheres

Particle adhesion is relevant in fields ranging from aerospace and energy to civil engineering and medicine. The functions of aerodynamic surfaces, heat exchangers, solar panels, ventilation systems, and blood vessels are affected by the buildup of particulates on their surfaces. Direct measurement of the adhesive force between a particle and a surface is key to understanding and mitigating particle fouling. Approaches such as the Johnson-Kendall-Roberts (JKR) and Derjaguin-Muller-Toporov (DMT) models offer a first approximation of the forces involved but do not account for non-idealities like roughness or plastic deformation. Experimental measurements of adhesive forces often deviate significantly from predictions. One approach to measure adhesion is the colloidal probe technique, which uses a particle attached to the tip of an atomic force microscope (AFM) cantilever. The particle is touched to a surface and then withdrawn and a pull-off force (FPO) determined by cantilever deflection. FPO can be used to estimate work of adhesion (Wa) and other properties from existing models. We describe a new method for producing colloidal probes using wax as an adhesive to attach micrometer-scale spheres to AFM tips. This method can be used with a range of particles and minimizes the potential for changes to the particle surface chemistry or geometry from exposure to heat, chemicals, radiation, or external forces. Particle attachment to AFM tips is robust and reversible, allowing old particles to be replaced with new ones in a few minutes. Pull-off measurements using polystyrene (PS) particles, pristine and modified with myristyltrimethylammonium bromide (14-TAB), were collected from various substrates to demonstrate the viability of this technique and investigate the impact of particle surface modification.

Schmitz, Russell C.↗
DOE OSTI2022

Use of diffusive gradients in thin films (DGT) to measure potentially bioavailable metals in southeastern USA blackwater streams

Here, we used diffusive gradients in thin films (DGT) to measure potentially bioavailable metals in coastal plain streams in the southeastern USA that exhibited strong to moderate blackwater characteristics. Metals were partitioned into particulate metals, DGT-inert metals (i.e., colloidal and refractory organic complexes not accumulated by DGT), and DGT-labile metals (i.e., free metal ions, small inorganic complexes, and labile organic complexes). We also examined the influence of different DGT deployment times using data collected from the field and a follow-up laboratory study. The DGT-measured fraction of dissolved metals in the streams was 15% for Cd, 21% for Zn, 33% for Cu, 37% for Pb, and 98% for Mn. Metals bound to particulates predominated only for Pb. Most of the Cd, Pb, Zn, and Cu were associated with colloids, refractory organic complexes, or particles. Relatively small amounts were in free ion or labile complexes likely to be bioavailable through respiratory surfaces. Modeled concentrations of free and inorganically bound Cu and Pb were lower than the DGT fraction indicating that DGT accumulated some organically bound Cu and Pb that might not have been bioavailable. DGT-exposure times in excess of 5 days may have contributed to the accumulation of partly labile organic–metal complexes and were associated with substantial biofouling that caused metal uptake by DGT to depart from linearity.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Simulating Crystallization in a Colloidal System Using State Predictive Information Bottleneck Based Enhanced Sampling

Here, we investigate crystal nucleation in supersaturated colloid suspensions using enhanced molecular dynamics simulations augmented with machine learning techniques. The simulations reveal that crystallization in the model colloidal system studied here, with particles interacting through a repulsive screened Coulomb Yukawa potential, proceeds from vapor to dense liquid droplet to crystalline phases across multiple high barriers. Employing a one-dimensional reaction coordinate derived from the State Predictive Information Bottleneck framework, our simulations capture back-and-forth phase transitions across multiple barriers effectively in biased metadynamics simulations. We obtain relative free energy differences between different phases and also quantify the roles of different molecular level features in driving the phase changes.

Chemistry↗
DOE OSTI2020

Imaging how thermal capillary waves and anisotropic interfacial stiffness shape nanoparticle supracrystals

Abstract Development of the surface morphology and shape of crystalline nanostructures governs the functionality of various materials, ranging from phonon transport to biocompatibility. However, the kinetic pathways, following which such development occurs, have been largely unexplored due to the lack of real-space imaging at single particle resolution. Here, we use colloidal nanoparticles assembling into supracrystals as a model system, and pinpoint the key role of surface fluctuation in shaping supracrystals. Utilizing liquid-phase transmission electron microscopy, we map the spatiotemporal surface profiles of supracrystals, which follow a capillary wave theory. Based on this theory, we measure otherwise elusive interfacial properties such as interfacial stiffness and mobility, the former of which demonstrates a remarkable dependence on the exposed facet of the supracrystal. The facet of lower surface energy is favored, consistent with the Wulff construction rule. Our imaging–analysis framework can be applicable to other phenomena, such as electrodeposition, nucleation, and membrane deformation.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

NNSA-IAEC Science Area V Environmental ISR: Waste Management and Subsurface Science (Final Report FY18-FY20)

In August 2017, the U.S. National Nuclear Security Administration (NNSA) and the Israel Atomic Energy Commission (IAEC) launched a joint waste management program to evaluate the feasibility of siting a radioactive waste repository at intermediate depths in Israel. The bilateral collaboration involves three National Laboratories (LLNL, LANL, and Sandia), and the Nuclear Research Center, Negev, Geological Survey of Israel, and Ben Gurion University in Israel. This research is designed to assist with the evaluation of locations for an intermediate nuclear waste repository in Israel. This final report is a high-level summary of the results from the past three years by the team that worked on the WM-2: Radionuclide colloid-facilitated transport in fractured carbonate rock project for Science Area V, Environmental ISR: Subsurface Science and Waste Management. We have completed all of our tasks and met all of our milestones. MW-2 had three integrated tasks. Task 1 was laboratory experiments investigating colloid transport of radionuclides in natural fractured carbonate rocks from the Avdat formation, Israel. Task 2 was field experiments injecting radionuclide analogues pre-sorbed to clay colloids into fractured carbonate rock, and task 3 was numerical modeling of laboratory and field experimental results to assess the importance of colloids in the migration of relevant radionuclides. This task was incorporated into tasks 1 and 2. A 4 th task was initiated in FY20, to investigate the role of organics in facilitating radionuclide transport under the same conditions explored in task 1 due to the high organic content of the rocks being investigated for the immediate borehole locations. Preliminary results will be summarized here and the work will continue in FY21-23. The overall objective of this research is to evaluate the role of colloids (naturally occurring < 1 micron particles) in facilitating the transport of long-lived radionuclides from a nuclear waste repository situated in fractured carbonate rocks. Currently little data exists on radionuclide transport in carbonate rocks, but this is the main rock type available for siting a repository in Israel. Laboratory experiments were carried out in both Israel and the U.S., field experiments have taken place in Israel, and reactive transport modeling involved LLNL, LANL and Israel partner institutions. LLNL hosted a graduate student, Emily Tran, from Ben Gurion University in FY18 and FY19 and much of the work presented here was part of her PhD research.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS1985

Colloidal Oxide Properties and Kinetic Studies

Silica based oxide particles prepared by various methods are compared in terms of their gellation kinetics, densification kinetics, and microable structural evolutions begin at very low temperature. Additional work reported in literature further suggested that the colloidal behaviors and the dried gel structures of the same oxide from different preparation techniques differ fundamentally. These differences significantly affect the densification kinetics and the product microstructure. Gravitational segregation of particles of different sizes in a gravitational field is modelled as a diffusion/segregation problem. A structural free volume model was used to describe the activation process of jump statistics. The sizes of the particles, the interstices, and their packing topology are accounted for in the estimation of the free volume. An attempt frequency is ascribed to particles to account for the vibrational rearrangement during powder packing.

Chen, I. W.↗
DOE OSTI2026

Perspective on “Active Brownian particles moving in a random Lorentz gas”

Self-propelled active matter can exhibit vastly different behavior than systems with purely Brownian motion. In Eur. Phys. J. E 40, 23 (2017), Zeitz, Wolf, and Stark compared an active matter particle with a Brownian particle moving in a random obstacle array. They showed that near the obstacle percolation density, both Brownian and active particles exhibit the same subdiffusive behavior, but the active particle reaches a steady state more rapidly. They also found that for high activity, the active particle has a lower effective diffusion than the Brownian particle due to the increased self-trapping effect generated by the activity. This result opens new directions for the study of active matter in disordered media, including bacteria in porous media, active colloids on quenched disorder, and active particles in crowded environments.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Intermetallic PtCo Catalysts with Enhanced Performance and Stability [Slides]

Pt-based catalysts need systematic modifications to be adapted to different applications (LDV or HDV). L1 0 -CoPt particles have been demonstrated as highly active and durable cathode materials for fuel cells. Colloidal synthesis can generate catalysts with highly uniform particles size but the removal of surfactants is challenging. Acid leaching warrants a Pt shell with certain thickness, which mitigates the Co leaching. Controlling the size of L1 0 -CoPt particles is a robust method to alter their catalytic behaviours and tailor the function of catalysts. Modifying the carbon features (e.g. porosity and graphitization) is an effective method to regulate the performance and stability of catalysts to adapt the catalysts to different applications.

30 DIRECT ENERGY CONVERSION↗
NASA NTRS1989

Online submicron particle sizing by dynamic light scattering using autodilution

Efficient production of a wide range of commercial products based on submicron colloidal dispersions would benefit from instrumentation for online particle sizing, permitting real time monitoring and control of the particle size distribution. Recent advances in the technology of dynamic light scattering (DLS), especially improvements in algorithms for inversion of the intensity autocorrelation function, have made it ideally suited to the measurement of simple particle size distributions in the difficult submicron region. Crucial to the success of an online DSL based instrument is a simple mechanism for automatically sampling and diluting the starting concentrated sample suspension, yielding a final concentration which is optimal for the light scattering measurement. A proprietary method and apparatus was developed for performing this function, designed to be used with a DLS based particle sizing instrument. A PC/AT computer is used as a smart controller for the valves in the sampler diluter, as well as an input-output communicator, video display and data storage device. Quantitative results are presented for a latex suspension and an oil-in-water emulsion.

Nicoli, David F.↗
DOE OSTI2025

Collective behavior of “flexicles”

In recent years the functionality of synthetic active microparticles has edged even closer to that of their biological counterparts. However, we still lack the understanding needed to recreate at the microscale key features of autonomous behavior exhibited by microorganisms or swarms of macroscopic robots. In this study, we propose a model for a three-dimensional deformable cellular composite particle consisting of self-propelled rod-shaped colloids confined within a flexible vesicle—representing a superstructure we call a “flexicle” that couples particle deformation to the internal dynamics of the internal active components. Using molecular dynamics simulations, we investigate the collective behavior of dense systems composed of many flexicles. We show that individual flexicles exhibit shape changes upon collisions with other flexicles that lead to rearrangements of the internal active rods, which slows flexicle motion. This shape deformability gives rise to a diverse set of motility-induced phase separation phenomena and the spontaneous flow of flexicles reminiscent of the migration of cells in dense tissues. Our findings establish a foundation for designing responsive, cell-like active particles and developing strategies for controlling swarm migration and other autonomous swarm behaviors at cellular and colloidal scales.

Science & Technology - Other Topics↗
DOE OSTI2022

Harnessing Particle Size‐Control and DNA‐Oligo Functionalization in ZIF‐76 for Biological Applications

Abstract Advanced therapeutics require novel nanocarriers to ensure their functionality is preserved during transit. Zeolitic imidazolate frameworks (ZIFs) have emerged as promising materials in this field owing to their combined biocompatibility, high porosity, and tunable chemistry. While a diverse family of ZIFs has been reported, few have been explored beyond the prototypical ZIF‐8. Herein, the size‐controlled synthesis of three distinct ZIF‐76 analogs is demonstrated, overcoming the unique synthetic challenges intrinsic to the lta topology and complex crystallization kinetics associated with the mixed linker approach. This assesses the materials’ platform effectiveness for intracellular delivery first by exploring the structural and colloidal stability in biologically relevant media. To circumvent particle aggregation, fluorescently labeled DNA oligonucleotides are post‐synthetically attached to the ZIF surface. This modification significantly improves the colloidal stability in media and facilitates particle internalization tracking. Finally, the particle‐cell interactions are assessed, revealing rapid cell membrane association with macrophages, but not lung epithelial cells, and ZIF accumulation within macrophages which increased over time. Importantly, this study outlines a generalized approach toward expanding the available library of ZIFs for biological applications, enabling the potential for targeted therapeutic delivery for intracellular infections treatment.

Deneff, Jacob I.↗
NASA NTRS2015

Remotely Controlled Mixers for Light Microscopy Module (LMM) Colloid Samples

Developed by NASA Glenn Research Center, the LMM aboard the International Space Station (ISS) is enabling multiple biomedical science experiments. Techshot, Inc., has developed a series of colloid specialty cell systems (C-SPECS) for use in the colloid science experiment module on the LMM. These low-volume mixing devices will enable uniform particle density and remotely controlled repetition of LMM colloid experiments. By automating the experiment process, C-SPECS allow colloid samples to be processed more quickly. In addition, C-SPECS will minimize the time the crew will need to spend on colloid experiments as well as eliminate the need for multiple and costly colloid samples, which are expended after a single examination. This high-throughput capability will lead to more efficient and productive use of the LMM. As commercial launch vehicles begin routine visits to the ISS, C-SPECS could become a significant means to process larger quantities of high-value materials for commercial customers.

Kurk, Michael A. (Andy)↗
DOE OSTI2024

Active doping controls the mode of failure in dense colloidal gels

Mechanical properties of disordered materials are governed by their underlying free energy landscape. In contrast to external fields, embedding a small fraction of active particles within a disordered material generates nonequilibrium internal fields, which can help to circumvent kinetic barriers and modulate the free energy landscape. In this work, we investigate through computer simulations how the activity of active particles alters the mechanical response of deeply annealed polydisperse colloidal gels. We show that the “swim force” generated by the embedded active particles is responsible for determining the mode of mechanical failure, i.e., brittle vs. ductile. We find, and theoretically justify, that at a critical swim force the mechanical properties of the gel decrease abruptly, signaling a change in the mode of mechanical failure. The weakening of the elastic modulus above the critical swim force results from the change in gel porosity and distribution of attractive forces among gel particles, while below the critical swim force, the ductility enhancement is caused by an increase of gel structural disorder. Above the critical swim force, the gel develops a pronounced heterogeneous structure characterized by multiple pore spaces, and the mechanical response is controlled by dynamical heterogeneities. We contrast these results with those of a simulated monodisperse gel that exhibits a nonmonotonic trend of ductility modulation with increasing swim force, revealing a complex interplay between the gel energy landscape and embedded activity.

Zhou, Tingtao (ORCID:000000021766719X)↗
NASA NTRS2000

Colloidal Gelation-2 and Colloidal Disorder-Order Transition-2 Investigations Conducted on STS-95

The Colloidal Gelation-2 (CGEL 2) and Colloidal Disorder-Order Transition-2 (CDOT 2) investigations flew on Space Shuttle Discovery mission STS-95 (also known as the John Glenn Mission). These investigations were part of a series of colloid experiments designed to help scientists answer fundamental science questions and reduce the trial and error involved in developing new and better materials. Industries dealing with semiconductors, electro-optics, ceramics, and composites are just a few that may benefit from this knowledge. The goal of the CGEL 2 investigation was to study the fundamental properties of colloids to help scientists better understand their nature and make them more useful for technology. Colloids consist of very small (submicron) particles suspended in a fluid. They play a critical role in the technology of this country, finding uses in materials ranging from paints and coatings to drugs, cosmetics, food, and drink. Although these products are routinely produced and used, there are still many aspects of their behavior about which scientists know little. Understanding their structures may allow scientists to manipulate the physical properties of colloids (a process called "colloidal engineering") to produce new materials and products. Colloid research may even improve the processing of known products to enhance their desirable properties.

Hoffmann, Monica T.↗