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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Interfacial Inversion of Stealth Surfactants

Amphiphilic macromolecular surfactants segregate to liquid–liquid interfaces, thereby reducing the interfacial tension and free energy. Here, we investigated “stealth surfactants” in the form of core–shell bottlebrush polymers comprised of pH-responsive diblock copolymer side chains forming a hydrophilic core and a hydrophobic shell, enabling solubility in oil. At liquid–liquid interfaces, these polymers undergo a structural “inversion”, with hydrophilic blocks segregating into the aqueous phase and hydrophobic blocks residing in the oil phase. The reconfiguration kinetics and surfactant properties are influenced by multiple factors, including the molecular weights of the backbone and side chain components, the hydrophilic-to-hydrophobic balance of the side chains, and the pH of the aqueous phase. An observed nonmonotonic dependence of interfacial tension with time is attributed to a progressive structural inversion, where the projected area of the macromolecule onto the interface decreases. To validate this inversion hypothesis, interfacial properties were characterized by sum-frequency generation vibrational spectroscopy, which revealed configurational changes of the core–shell bottlebrush polymers at the fluid interface and revealed a pH-dependent interfacial coverage. Coarse-grained molecular dynamics simulations supported these experimental findings, showing that the pH-responsive core and hydrophobic shell assume a time-averaged configuration with orientations parallel and perpendicular to the plane of the interface, respectively. These findings open routes to design multistimuli-responsive polymeric surfactants and compatibilizers, expanding their potential applications in advanced interfacial systems.

Stealth surfactants↗
DOE OSTI2022

Emulsion stereolithography and 3D printing of multimaterials and nanoscale material gradients

A functionally graded material is formed by pipetting individual micro-or-nano-litter droplets with a variety of materials including multi-nanostructured material (nanowires, carbon nanotubes, enzymes, multi-element and/or multi-color, multi-biomolecules) and UV polymerization of the flat hydrogel meniscus surface formed at the carrier fluid interface. After step-by-step droplet pipetting and subsequent layer-by-layer UV polymerization via a digital mask, the complete fabricated part without supporting layers is taken out of the carrier fluid while the un-cured micro-litter residue is conveniently suctioned out of the carrier fluid.

Zheng, Xiaoyu↗
DOE OSTI2023

Mixed Nanosphere Assemblies at a Liquid–Liquid Interface

The in-plane packing of gold (Au), polystyrene (PS), and silica (SiO 2 ) spherical nanoparticle (NP) mixtures at a water–oil interface is investigated in situ by UV–vis reflection spectroscopy. All NPs are functionalized with carboxylic acid such that they strongly interact with amine-functionalized ligands dissolved in an immiscible oil phase at the fluid interface. This interaction markedly increases the binding energy of these nanoparticle surfactants (NPSs). The separation distance between the Au NPSs and Au surface coverage are measured by the maximum plasmonic wavelength (λ max ) and integrated intensities as the assemblies saturate for different concentrations of non-plasmonic (PS/SiO 2 ) NPs. Further, as the PS/SiO 2 content increases, the time to reach intimate Au NP contact also increases, resulting from their hindered mobility. λ max changes within the first few minutes of adsorption due to weak attractive inter-NP forces. Additionally, a sharper peak in the reflection spectrum at NP saturation reveals tighter Au NP packing for assemblies with intermediate non-plasmonic NP content. Grazing incidence small angle X-ray scattering (GISAXS) and scanning electron microscopy (SEM) measurements confirm a decrease in Au NP domain size for mixtures with larger non-plasmonic NP content. The results demonstrate a simple means to probe interfacial phase separation behavior using in situ spectroscopy as interfacial structures densify into jammed, phase-separated NP films.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Transport of polymer-coated metal–organic framework nanoparticles in porous media

Abstract Injecting fluids into deep underground geologic structures is a critical component to development of long-term strategies for managing greenhouse gas emissions and facilitating energy extraction operations. Recently, we reported that metal–organic frameworks are low-frequency, absorptive-acoustic metamaterial that may be injected into the subsurface to enhance geophysical monitoring tools used to track fluids and map complex structures. A key requirement for this nanotechnology deployment is transportability through porous geologic media without being retained by mineral-fluid interfaces. We used flow-through column studies to estimate transport and retention properties of five different polymer-coated MIL-101(Cr) nanoparticles (NP) in siliceous porous media. When negatively charged polystyrene sulfonate coated nanoparticles (NP-PSS-70K) were transported in 1 M NaCl, only about 8.4% of nanoparticles were retained in the column. Nanoparticles coated with polyethylenimine (NP-PD1) exhibited significant retention (> 50%), emphasizing the importance of complex nanoparticle-fluid-rock interactions for successful use of nanofluid technologies in the subsurface. Nanoparticle transport experiments revealed that nanoparticle surface characteristics play a critical role in nanoparticle colloidal stability and as well the transport.

58 GEOSCIENCES↗
DOE OSTI2023

Helfrich-Hurault elastic instabilities driven by geometrical frustration

Here, the Helfrich-Hurault (HH) elastic instability is a well-known mechanism behind patterns that form as a result of strain upon liquid crystal systems with periodic ground states. In the HH model, layered structures undulate and buckle in response to local, geometric incompatibilities in order to maintain the preferred layer spacing. Classic HH systems include cholesteric liquid crystals under electromagnetic field distortions and smectic liquid crystals under mechanical strains, where both materials are confined between rigid substrates. However, richer phenomena are observed when undulation instabilities occur in the presence of deformable interfaces and variable boundary conditions. Understanding how the HH instability is affected by deformable surfaces is imperative for applying the instability to a broader range of materials. In this review, the HH mechanism is reexamined and special focus is given to how the boundary conditions influence the response of lamellar systems to geometrical frustration. Lamellar liquid crystals confined within a spherical shell geometry are used as the model system. Made possible by the relatively recent advances in microfluidics within the past 15 years, liquid crystal shells are composed entirely of fluid interfaces and have boundary conditions that can be dynamically controlled at will. Past and recent work that exemplifies how topological constraints, molecular anchoring conditions, and boundary curvature can trigger the HH mechanism in liquid crystals with periodic ground states is examined. The review ends by identifying similar phenomena across a wide variety of materials, both biological and synthetic. The fact that the HH mechanism is a generic and often overlooked response of periodic materials to geometrical frustration is highlighted.

42 ENGINEERING↗
DOE OSTI2021

Temperature-responsive smart tracers for field-measurement of inter-well thermal evolution: Heterogeneous kinetics and field demonstration

Temperature-responsive smart tracers enable advanced warning of a “premature thermal breakthrough” and may therefore improve reservoir management and reduce financial risk. A successful calculation of inter-well fluid temperatures requires that temperature-dependent kinetics are known, which typically result from homogeneous batch reactor experiments. However, recent meso-scale field experiments at the Altona Field Laboratory involving fluid flow in a discretely-fractured reservoir suggest that silica-fluid interfaces may accelerate hydrolysis kinetics. Here, the Arrhenius parameters of phenyl acetate hydrolysis are investigated under heterogeneous reaction conditions in packed-bed column experiments. The breakthrough curve of the reaction product is compared to an inert reference tracer (carbon-cored nanoparticles). Temperatures experienced during field testing ranging from 10 to 40 °C were studied using a phosphate buffer solution to maintain a near-neutral pH, as found in the reservoir. The empirically-determined pre-exponential factor and activation energy values are subsequently used in a first-order kinetic model to improve calculations of effective reservoir temperatures for these meso-scale field tests. Here, the results suggest that hydrolysis reactions can directly monitor inter-well reservoir temperatures, but only if the influence of solid-fluid interactions are carefully accounted for.

15 GEOTHERMAL ENERGY↗
DOE OSTI2023

A new approach for simulating inhomogeneous chemical kinetics

Abstract In this paper, inhomogeneous chemical kinetics are simulated by describing the concentrations of interacting chemical species by a linear expansion of basis functions in such a manner that the coupled reaction and diffusion processes are propagated through time efficiently by tailor-made numerical methods. The approach is illustrated through modelling $$\alpha$$ α - and $$\gamma$$ γ -radiolysis in thin layers of water and at their solid interfaces from the start of the chemical phase until equilibrium was established. The method’s efficiency is such that hundreds of such systems can be modelled in a few hours using a single core of a typical laptop, allowing the investigation of the effects of the underlying parameter space. Illustrative calculations showing the effects of changing dose-rate and water-layer thickness are presented. Other simulations are presented which show the approach’s capability to solve problems with spherical symmetry (an approximation to an isolated radiolytic spur), where the hollowing out of an initial Gaussian distribution is observed, in line with previous calculations. These illustrative simulations show the generality and the computational efficiency of this approach to solving reaction-diffusion problems. Furthermore, these example simulations illustrate the method’s suitability for simulating solid-fluid interfaces, which have received a lot of experimental attention in contrast to the lack of computational studies.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Local heat transfer measurement in a volumetrically heated TPMS lattice using distributed optical fiber thermal sensing

As additive manufacturing continues to reduce design constraints on heat exchange geometries, methods for high-fidelity local heat transfer measurements in nonconventional channel geometries are critical to their continued development. This study presents a novel method for measuring local heat transfer performance in volumetrically heated lattices using a distributed optical fiber temperature sensor. A diamond-type triply periodic minimal surface (TPMS) lattice, 3D-printed from a conductive polymer, was Joule heated while it was convectively cooled with air. Temperature measurements were taken at the solid–fluid interface across 14 internal locations using a single optical fiber over the Reynolds number range 800–2750. The TPMS lattice achieved up to 312% higher heat transfer coefficients compared to developing flow in a straight tube. A Nusselt number correlation was developed for the diamond TPMS, which showed good agreement with data collected for comparable geometries available in literature. In conclusion, this study presents a robust and new method for experimental measurement of the heat transfer coefficient in complex geometries and helps to understand and quantify the exceptional performance of TPMS heat transfer geometries.

TPMS↗
DOE OSTI2020

Effect of the numerical discretization scheme in Shock-Driven turbulent mixing simulations

In this work, we evaluate the effects of distinct numerical strategies in simulations of shock-driven turbulent mixing. An air-SF 6 -air gas curtain subjected to Mach 1.2 shock-waves is computed with Implicit Large-Eddy Simulation based on three numerical schemes: directional-split with Harten-Lax-van Leer (HLL) solver; directional-unsplit using HLL-Contact (HLLC) solver; and directional-unsplit with HLLC solver and a Low Mach number Correction (LMC). The results illustrate the importance of the numerical strategy to the accuracy of the predictions. Whereas both split and unsplit schemes result in a similar spatial development of the initial shock-driven instability, only the unsplit schemes can predict the turbulent mixing transition after reshock observed by the laboratory experiments. Such feature increases the mixing rate of the two fluids, this being particularly pronounced when the LMC is active due to i) the reduced flow Mach number, and ii) the larger effective Reynolds number. Since the selected mixing problem is driven by the deposition of vorticity at the fluids’ interface, the resultant flow physics is analyzed by investigating the contribution of distinct inviscid mechanisms to the production of vorticity: baroclinicity, stretching, and dilatation. As expected, it is observed that the production of vorticity is initially dominated by the baroclinicity mechanism. Yet, the relevance of the remainder mechanisms is enhanced after the reshock and may even surpass the baroclinicity term.

42 ENGINEERING↗
DOE OSTI2020

Scaling of Imbibition Front Dynamics in Heterogeneous Porous Media

Here we report a quantitative study on the dynamics of countercurrent imbibition in fractured rock samples with the application of CO 2 geosequestration, as the rock matrix is saturated with CO 2 and brine exists in the adjacent microfracture. Direct pore-scale simulations of spontaneous and forced imbibition in a three-dimensional heterogeneous porous matrix enable us to capture the effect of microscopic properties on the imbibition dynamics as these pore-level descriptions are ignored in the existing coarse-grained models. We have established new scaling classes for the propagation of the center of mass of the imbibition front and fluid-fluid interface broadening. It has become evident that the wettability is a major factor which leads to anomalies in these scaling laws. While the governing capillarity under the water-wet condition induces fast roughening dynamics of the interface, the adverse effect of capillary pressure under the intermediate-wet condition leads to a damping effect on the imbibition front fluctuations.

58 GEOSCIENCES↗
DOE OSTI2022

Characterization of Acoustic Emissions From Analogue Rocks Using Sparse Regression‐DMDc

Abstract Moisture loss in rock is known to generate acoustic emissions (AE). Phenomena that result in AE during drying are related to the movement of fluids through the pores and induced‐cracks that arise from differential mineral shrinkage, especially in clay‐bearing rock. AE from the movement of fluids occurs from the reconfiguration of fluid interfaces during drying, while AE from mineral shrinkage involves the debonding within or between minerals. Here, analogue rock samples were used to examine the differences in the AE signatures when one or both AE source‐types are present. An unsupervised sparse regression model, Dynamic Mode Decomposition with control, that extends Dynamic Mode Decomposition is used to characterize the AE signals recorded during the drying of porous analogue rock samples fabricated with ordinary Portland cement, with and without clay. This method can effectively and accurately reconstruct acoustic signals emitted from samples that only experience moisture loss without cracking. However, the method struggles to reconstruct signals from samples with intricate crack networks that formed during drying because AE generating mechanisms can emit contemporaneously, and the resulting waves propagate through drying‐induced cracks that can lead to multiple internal reflections. Thus, the differential reconstruction accuracy of time series generated by different underlying physical processes provides a robust filter for reducing large data catalogs. In general, both dynamics and sparse initiating events are learned directly from data and this method exposes a data hierarchy based on the complexity of the intrinsic dynamics.

58 GEOSCIENCES↗
DOE OSTI2021

Reactive Flows in Porous Media: Challenges in Theoretical and Numerical Methods

We review theoretical and computational research, primarily from the past 10 years, addressing the flow of reactive fluids in porous media. The focus is on systems where chemical reactions at the solid–fluid interface cause dissolution of the surrounding porous matrix, creating nonlinear feedback mechanisms that can often lead to greatly enhanced permeability. Here, we discuss insights into the evolution of geological forms that can be inferred from these feedback mechanisms, as well as some geotechnical applications such as enhanced oil recovery, hydraulic fracturing, and carbon sequestration. Until recently, most practical applications of reactive transport have been based on Darcy-scale modeling, where averaged equations for the flow and reactant transport are solved. We summarize the successes and limitations of volume averaging, which leads to Darcy-scale equations, as an introduction to pore-scale modeling. Pore-scale modeling is computationally intensive but offers new insights as well as tests of averaging theories and pore-network models. We include recent research devoted to validation of pore-scale simulations, particularly the use of visual observations from microfluidic experiments.

wormhole formation↗
DOE OSTI2023

Fabricating Single Crystal Quantum Dot Solids

The central goal of this research program was to establish fundamental synthesis and processing principles to enable the fabrication of single crystal quantum dot solids (QDS) with programmable structure (i.e., hexagonal and square) and composition. Our approach towards that goal leveraged access to and experience with unique in-situ, multi-probe characterization techniques to understand and ultimately control the fundamental relationship between processing conditions and nucleation and growth of QDS. The program integrated synthesis and fabrication (Hanrath) with in-situ TEM analysis (Kourkoutis) and computational modeling (Clancy) to gain atomic-level insights into the underlying physical phenomena governing assembly and attachment and to guide the development of optimized processing methods. We have established a foundational understanding of physicochemical interactions of self-assembly at a fluid interface, superlattice structure transformation pathways, the critical role of disorder during the initial dimerization of colloidal quantum dot monomers, and the residual strain distribution within the inter-dot epitaxial bridge which hampers the formation of novel electronics states of the quantum dot solids. Collectively, these insights have contributed towards advancing the mechanistic understanding of the complex choreography of assembly and attachment as well as understanding what currently limits further advances in high-fidelity quantum dot solids and tiles.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A New Modeling Framework for Multi-Scale Simulation of Hydraulic Fracturing and Production from Unconventional Reservoirs

This paper describes a new modeling framework for microscopic to reservoir-scale simulations of hydraulic fracturing and production. The approach builds upon a fusion of two existing high-performance simulators for reservoir-scale behavior: the GEOS code for hydromechanical evolution during stimulation and the TOUGH+ code for multi-phase flow during production. The reservoir-scale simulations are informed by experimental and modeling studies at the laboratory scale to incorporate important micro-scale mechanical processes and chemical reactions occurring within the fractures, the shale matrix, and at the fracture-fluid interfaces. These processes include, among others, changes in stimulated fracture permeability as a result of proppant behavior rearrangement or embedment, or mineral scale precipitation within pores and microfractures, at µm to cm scales. In our new modeling framework, such micro-scale testing and modeling provides upscaled hydromechanical parameters for the reservoir scale models. We are currently testing the new modeling framework using field data and core samples from the Hydraulic Fracturing Field Test (HFTS), a recent field-based joint research experiment with intense monitoring of hydraulic fracturing and shale production in the Wolfcamp Formation in the Permian Basin (USA). Below, we present our approach coupling the reservoir simulators GEOS and TOUGH+ informed by upscaled parameters from micro-scale experiments and modeling. We provide a brief overview of the HFTS and the available field data, and then discuss the ongoing application of our new workflow to the HFTS data set.

58 GEOSCIENCES↗
DOE OSTI2024

Scalable method of fabricating structured polymers for passive daytime radiative cooling and other applications

A switchable light transmission module is disclosed that includes a substrate having a first surface defining at least part of an enclosed volume, a porous layer disposed on the first surface and in fluid communication with the enclosed volume, and a reservoir in fluid communication with the enclosed volume. The reservoir is configured to supply a fluid to the sealed volume such that the fluid contacts the porous layer. The fluid has a refractive index that is close to the refractive index of the porous layer, has a high wettability for the porous layer, and does not dissolve the porous layer. When in a dry state, voids in the porous layer are filled with air which has a much different refractive index than the porous layer itself, resulting in a surface that is reflective and not very transmissive. During wetting of the porous layer by the fluid, however, those voids are filled with the fluid, reducing the difference in refractive index across the polymer-fluid interfaces such that light scattering is negligible and the surface becomes light permeable.

Mandal, Jyotirmoy↗
DOE OSTI2020

Interface learning in fluid dynamics: Statistical inference of closures within micro–macro-coupling models

Many complex multiphysics systems in fluid dynamics involve using solvers with varied levels of approximations in different regions of the computational domain to resolve multiple spatiotemporal scales present in the flow. The accuracy of the solution is governed by how the information is exchanged between these solvers at the interface and several methods have been devised for such coupling problems. In this article, we construct a data-driven model by spatially coupling a microscale lattice Boltzmann method (LBM) solver and macroscale finite difference method (FDM) solver for reaction-diffusion systems. The coupling between the micro-macro solvers has one to many mapping at the interface leading to the interface closure problem, and we propose a statistical inference method based on neural networks to learn this closure relation. The performance of the proposed framework in a bifidelity setting partitioned between the FDM and LBM domain shows its promise for complex systems where analytical relations between micro-macro solvers are not available.

42 ENGINEERING↗