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DOE OSTI2016

General Line Ampacity State Solver

INL’s General Line Ampacity State Solver (GLASS) is a high performance software platform that enables advanced grid system operations and planning efforts to be computed in real time. It enables the combination of advanced sensors and sensor networks, communication and data transfer channels, secure and reliable data management, and real-time processing through a flexible system architecture, with the ability to support and integrate with any utility enterprise system. GLASS is designed to help resolve the problems associated with thermally limited transmission and distribution networks, namely bare overhead power transmission lines. GLASS enables the methodology of Concurrent Cooling (Dynamic Line Rating) by reducing the need of using a cost-prohibited number of weather stations (reduce the number of weather stations per mile of overhead power line) to achieve the resolution necessary for individual electric transmission line span capacity calculations. GLASS achieves this by coupling real-time grid operations data and infrastructure architecture information with real-time field deployed weather station measurements and pre-computed Computational Fluid Dynamics (CFD)-based wind modeling interpolation parameters (look-up tables). GLASS uses mathematical models based on the IEEE 738 standard and builds off of the provided iterative solution using modern software paradigms and programming styles to provide a more robust and modular software system. GLASS also interfaces in real-time with utility companies using known transmission line spans and structures. GLASS provides real-time ampacity calculations based on recent weather station data as well as transmission line specifications. GLASS also allows the user to interact graphically with internal databases, which include information such as transmission line conductor types and thermal rating limits, weather station names and locations, specific transmission line span and structure locations, as well as recent ampacity calculations.

Gentle, Jake↗

NASA NTRS2007

Hairpin Vortices and the Final Stages of Transition

A spatially developing direct numerical simulation has been performed for flow over a flat plate that is subjected to a one-time fluid injection through an elongated slit in the wall. The flow parameters have been chosen to closely approximate the experimental conditions of Haidari, Taylow, and Smith (AIAA-89-0964). A hairpin vortex quickly develops near the upstream end of the slit, and a pair of necklace vortices form around the slow-moving injection fluid. As seen in the experiments and reported in Haidari and Smith (in review, JFM), the hairpin vortex spawns both in-line and sidelobe secondary vortices. However, no subdsidiary vortices (those formed by the inviscid deformation of a vortex-line bundle) are observed. At later times, a set of three different types of vortices are identified: hairpin vortex structures with heads that rise away from the wall horseshoe-shaped vortices that do not rise out of the boundary layer, and quasi-streamwise vortices. These structures interact with each other and with the wall layer to generate new vortices that are similar in structure to those mentioned above, although a particular parent vortex may have an offspring that more nearly resembles another member of the set. Perturbation velocity and vertical vorticity contours reveal an arrowhead shape of the highly disturbed region that is reminiscent of a turbulent spot. Spatially averaged velocity profiles in the highly disturbed area are nonlaminar, but as yet do not show typical low-of-the-wall behavior.

Singer, Bart A.↗

DOE OSTI2017

Foamed Cement Interactions with CO 2

Geologic carbon storage (GCS) is a potentially viable strategy to reduce greenhouse emissions. Understanding the risks to engineered and geologic structures associated with GCS is an important first step towards developing practices for safe and effective storage. The widespread utilization of foamed cement in wells may mean that carbon dioxide (CO 2 )/brine/foamed cement reactions may occur within these GCS sites. Characterizing the difference in alteration rates as well as the physical and mechanical impact of CO 2 /brine/foamed cement is an important preliminary step to ensuring offshore and onshore GCS is a prudent anthropogenic CO 2 mitigation choice. In a typical oil and gas well, cement is placed in the annulus between the steel casing and formation rock for both zonal isolation and casing support. The cement must have sufficient strength to secure the casing in the hole and withstand the stress of drilling, perforating, and fracturing (e.g. API, 1997, 2010 Worldwide Cementing Practices). As such, measuring the mechanical and properties of cement is an important step in predicting cement behavior under applied downhole stresses (Nelson, 2006). Zonal isolation is the prevention of fluids migrating to different zones outside of the casing and is strongly impacted by the permeability of the wellbore cement (Nelson, 2006). Zonal isolation depends on both the mechanical behavior and permeability (a physical property) of the cement (Mueller and Eid, 2006; Nelson, 2006). Long-term integrity of cement depends on the mechanical properties of the cement sheath, such as Young’s Modulus (Griffith et al., 2004). The cement sheath’s ability to withstand the stresses from changes in pressure and temperature is predominantly determined by the mechanical properties, including Young’s modulus, Poisson’s ratio, and tensile strength. Any geochemical alteration may impact both the mechanical and physical properties of the cement, thus ultimately impacting the structural integrity of the wellbore. In this study, atmospheric foamed cements were generated using a neat cement and three foam qualities (volume of entrained gas in the cement) - 10%, 20%, and 30 % gas volume. The samples were immersed in a 0.25 M NaCl brine followed by the injection of supercritical CO 2 at 28.9 MPa and 50°C. Petrophysical properties were examined for representative samples using computed tomography (CT) and scanning electron microscopy (SEM). CT scanning of representative samples across the range of reacted cements revealed macroscopic changes in structure due to brine/CO 2 /cement interactions. The high foam quality samples resulted in more CO 2 -saturated brine infiltrating radially deeper into the cement and thus were more susceptible to alteration. After 56 days of exposure, the 30% foam quality sample had the most reaction resulting in an alteration depth of 8.35 ± 0.13 mm with a calculated 34.6 ± 0.2% reacted area and 5.76 ± 0.2% reacted pore space area. The neat sample on the other hand, had a reaction depth of 0.31 ± 0.13 mm with a calculated 0.15 ± 0.08% reacted area and 0.57 ± 0.05% reacted pore area. Physical measurements of the exposed samples were consistent with this degree of alteration having 47.02% porosity and the highest permeability of 0.041 mD. These results indicate that the greater surface area provided by the increase of pore space in the higher quality foam coupled with carbonate diffusion reactions enabled greater alteration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Shear thinning rheology in a concentrated suspension of fibers: the role of attractive interactions

Fiber-reinforced composites are ubiquitously encountered in the engineering, automobile, and aerospace industries. Fabrication of these composites requires the mixing of fibers dispersed in a liquid, and the final structure is affected by fiber properties, interactions, and flow fields. A good understanding of the rheology of fiber suspensions can aid in the design and optimization of the fabrication processes. To this end, we simulate the simple shear flow of fiber suspensions by accounting for short range lubrication, van der Waals attractive, electrostatic repulsion interactions, as well as friction between fibers. Direct numerical simulations are performed using the Immersed Boundary Method where the fibers are modeled as flexible slender bodies governed by the Euler-Bernoulli beam theory and the fluid flow is resolved using the Navier-Stokes equations. The simulation results for the suspension viscosity and yield stress are consistent with the experimental data from the literature for polyamide fiber suspensions. The shear-thinning behavior becomes stronger as we increase the magnitude of attractive interactions. Furthermore, we perform a parametric study varying fiber flexibility, volume fraction, aspect ratio, inertia and examine suspension viscosity and yield stress.

Khan, Monsurul↗

DOE OSTI2023

Probing the Structure and Dynamics of Fluid Mixtures in Porous Materials Through Ultrafast Vibrational Spectro-Microscopy and Many-Body Molecular Dynamics

This research program focused on the characterization of both molecular structure and dynamics of aqueous solutions in various metal-organic frameworks (MOFs) and organic polymers that have recently been proposed for applications in water treatment technologies. This was accomplished by integrating ultrafast vibrational spectroscopy and microscopy, which are sensitive to local environments, molecular orientation, and dynamical couplings, with many-body molecular dynamics (MB-MD) simulations, which enable realistic modeling of aqueous systems and porous materials under different thermodynamic conditions. Our studies allowed for identifying the physical mechanisms and characterizing the underlying molecular interactions between water and host materials that determine the adsorption and transport processes of water in various MOFs and β-cyclodextrin polymers – prototypical examples of porous materials and polymers, that have recently been proposed for technological applications in water purification. By combining bulk- and surface-sensitive, spatially resolved ultrafast vibrational spectroscopy with MB-MD simulations, it was possible to gain broad insight into the structure and mobility of water under heterogeneous confinement at various length scales. In particular, measurements of surface- and bulk-sensitive vibrational spectra at single crystal level, integrated with MB-MD simulations were used to characterize domain-specific, structure–binding affinity relationships. Besides providing specific information about the behavior of aqueous solutions in prototypical MOFs and organic polymers for potential applications in water treatment technologies, our studies also provided fundamental insights into the properties of aqueous solutions in confined heterogeneous environments, which have broad implications in many areas, ranging from heterogeneous catalysis to oil recovery, ion transport processes, and reaction-diffusion processes in crowded systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Surface Hydroxyls of Imogolite Nanotubes Drive Distinct Structures and Mobility Differentiation of Nanoconfined Water

Abstract Nanoconfined fluids, particularly water, govern subsurface geochemistry, yet the molecular-level mechanisms by which mineral surfaces dictate confined water structure and mobility remain poorly resolved. Here, we combine solution- and solid-state proton (1H) NMR spectroscopy, NMR relaxometry, modulated-gradient spin–echo (MGSE) NMR diffusometry, infrared spectroscopy, and molecular dynamics simulations to demonstrate that surface hydroxyls drive the structural and dynamic differentiation of water in imogolite nanotubes. In saturated suspensions, we observe the coexistence of distinct water 1H environments, each exhibiting significantly reduced mobility, which we attribute to strong interactions with the imogolite surfaces. As more mobile water is removed, long-range water diffusivity in the fibrous solid samples slows to 1.6 × 10–10 m2·s–1 while local fluctuations increase to 3.4 × 10–8 m2·s–1, indicating a significant increase in molecular restriction through surface interactions. Together, our experiments reveal three coexisting populations with varied structures and mobilities, all distinct from liquid bulk water. We resolve a persistent solid-like interfacial layer strongly bound to surface hydroxyls, characterized by an unusually short T2 (<1 ms), and a very close effective 1H–1H distance of ∼1.55 Å between water and the inner-surface silanol group. An inner-core population occupying the inner cavity exhibits an intermediate dynamic regime with restricted axial diffusion, while outer-surface water associated with aluminum hydroxyls retains relatively higher mobility. These results experimentally substantiate a hierarchy of water populations in imogolite and show how surface chemistry dictates the structures and dynamics of confined water.

Fleming, Xander B. [Earth and Environmental Scienc↗

NASA NTRS2024

Usage of ChatGPT for Engineering Design and Analysis Tool Development

ChatGPT, a generative AI large language model, has recently captured significant attention in both the computer science community and the broader public domain. It has demonstrated a wide range of capabilities, from answering simple questions to writing fully functional computer code. This study spotlights both the capabilities and limitations of ChatGPT when addressing engineering problems. The model's capacity to generate practical engineering tools is highlighted through an example of a prompt that leads to an interactive plotting tool, enabling the examination of the fluid boundary layer around a fan blade. Subsequently, the paper also uncovers potential pitfalls in ChatGPT’s application, shown through an unsuccessful attempt to use ChatGPT to automate a process in Ansys Workbench through scripting. The research further investigates ChatGPT's proficiency in addressing inquiries and providing explanations about the functionalities of OpenMDAO, an open-source, multidisciplinary design, analysis, and optimization tool developed at NASA Glenn Research Center. Finally, an optimization methodology, developed with ChatGPT’s help, is applied to the structural optimization of a fan blade. The developed optimization method utilizes T-Blade3 for geometry generation, Ansys Mechanical for meshing and finite element analysis, and sci-kit learn’s MLPRegressor method to generate a trained neural network model of the design space. OpenMDAO is then used to find the optimal point within the design space. The outcome is a significant reduction in stress in the optimized model—less than one-fifth of the stress value in the baseline model.

Design↗

NASA NTRSDate not supplied

Usage of ChatGPT for Engineering Design and Analysis Tool Development

Design↗

DOE OSTI2019

A Review of Physical and Numerical Approaches for the Study of Gas Stirring in Ladle Metallurgy

This article presents a review of the research into gas stirring in ladle metallurgy carried out over the past few decades. Herein, the physical modeling experiments are divided into four major areas: (1) mixing and homogenization in the ladle; (2) gas bubble formation, transformation, and interactions in the plume zone; (3) inclusion behavior at the steel–slag interface and in the molten steel; and (4) open eye formation. Several industrial trials have also been carried out to optimize gas stirring and open eye formation. Approaches for selecting criteria for scaling to guarantee flow similarity between industrial trials and physical modeling experiments are discussed. To describe the bubble behavior and two-phase plume structure, four main mathematical models have been used in different research fields: (1) the quasi-single-phase model, (2) the volume of fluid (VOF) model, (3) the Eulerian multiphase (E–E) model, and (4) the Eulerian–Lagrangian (E–L) model. In recent years, the E–E model has been used to predict gas stirring conditions in the ladle, and specific models in commercial packages, as well as research codes, have been developed gradually to describe the complex physical and chemical phenomena. Furthermore, the coupling of turbulence models with multiphase models is also discussed. For physical modeling, some general empirical rules have not been analyzed sufficiently. Based on a comparison with the available experimental results, it is found that the mathematical models focusing on the mass transfer phenomenon and inclusion behaviors at the steel-slag interface, vacuum degassing at the gas–liquid interface, dissolution rate of the solid alloy at the liquid–solid interface, and the combination of fluid dynamics and thermodynamics need to be improved further. To describe industrial conditions using mathematical methods and improve numerical modeling, the results of physical modeling experiments and industrial trials must offer satisfactory validations for the improvement of numerical modeling.

36 MATERIALS SCIENCE↗

NASA NTRS1972

Lee-side vortices on delta wings at hypersonic speeds.

A fluid-dynamic investigation was carried out to determine the cause of intense heating observed on the lee meridian of hypersonic delta wings and also to derive means for its suppression. Several experimental techniques were combined with analysis of extensive heat-transfer measurements at a freestream Mach number of six in a range of Reynolds number to acquire a general description of the lee-flow structure. With attached leading-edge flow on the delta wings, the dominant feature is a pair of embedded vortices on the lee meridian whose interaction with the boundary-layer is responsible for the observed local heating. On the basis of flow visualization results and heat-transfer correlations, a qualitative vortex flow model is proposed which differs essentially from the conventional inboard separation vortex model.

Rao, D. M.↗

NASA NTRS1987

The nonlinear interaction of Tollmien-Schlichting waves and Taylor-Goertler vortices in curved channel flows

It is known that a viscous fluid flow with curved streamlines can support both Tollmien-Schlichting and Taylor-Goertler instabilities. In a situation where both modes are possible on the basis of linear theory a nonlinear theory must be used to determine the effect of the interaction of the instabilities. The details of this interaction are of practical importance because of its possible catastrophic effects on mechanisms used for laminar flow control. This interaction is studied in the context of fully developed flows in curved channels. A part form technical differences associated with boundary layer growth the structures of the instabilities in this flow are very similar to those in the practically more important external boundary layer situation. The interaction is shown to have two distinct phases depending on the size of the disturbances. At very low amplitudes two oblique Tollmein-Schlichting waves interact with a Goertler vortex in such a manner that the amplitudes become infinite at a finite time. This type of interaction is described by ordinary differential amplitude equations with quadratic nonlinearities.

Hall, P.↗

NASA NTRS2013

The Aqua-Planet Experiment (APE): CONTROL SST Simulation

Climate simulations by 16 atmospheric general circulation models (AGCMs) are compared on an aqua-planet, a water-covered Earth with prescribed sea surface temperature varying only in latitude. The idealised configuration is designed to expose differences in the circulation simulated by different models. Basic features of the aqua-planet climate are characterised by comparison with Earth. The models display a wide range of behaviour. The balanced component of the tropospheric mean flow, and mid-latitude eddy covariances subject to budget constraints, vary relatively little among the models. In contrast, differences in damping in the dynamical core strongly influence transient eddy amplitudes. Historical uncertainty in modelled lower stratospheric temperatures persists in APE.Aspects of the circulation generated more directly by interactions between the resolved fluid dynamics and parameterized moist processes vary greatly. The tropical Hadley circulation forms either a single or double inter-tropical convergence zone (ITCZ) at the equator, with large variations in mean precipitation. The equatorial wave spectrum shows a wide range of precipitation intensity and propagation characteristics. Kelvin mode-like eastward propagation with remarkably constant phase speed dominates in most models. Westward propagation, less dispersive than the equatorial Rossby modes, dominates in a few models or occurs within an eastward propagating envelope in others. The mean structure of the ITCZ is related to precipitation variability, consistent with previous studies.The aqua-planet global energy balance is unknown but the models produce a surprisingly large range of top of atmosphere global net flux, dominated by differences in shortwave reflection by clouds. A number of newly developed models, not optimised for Earth climate, contribute to this. Possible reasons for differences in the optimised models are discussed.The aqua-planet configuration is intended as one component of an experimental hierarchy used to evaluate AGCMs. This comparison does suggest that the range of model behaviour could be better understood and reduced in conjunction with Earth climate simulations. Controlled experimentation is required to explore individual model behavior and investigate convergence of the aqua-planet climate with increasing resolution.

AGCM↗

NASA NTRS2012

Multi-Mission Radioisotope Thermoelectric Generator Heat Exchangers for the Mars Science Laboratory Rover

The addition of the Multi-Mission Radioisotope Thermoelectric Generator (MMRTG) to the Mars Science Laboratory (MSL) Rover requires an advanced thermal control system that is able to both recover and reject the waste heat from the MMRTG as needed in order to maintain the onboard electronics at benign temperatures despite the extreme and widely varying environmental conditions experienced both on the way to Mars and on the Martian surface. Based on the previously successful Mars landed mission thermal control schemes, a mechanically pumped fluid loop (MPFL) architecture was selected as the most robust and efficient means for meeting the MSL thermal requirements. The MSL heat recovery and rejection system (HRS) is comprised of two Freon (CFC-11) MPFLs that interact closely with one another to provide comprehensive thermal management throughout all mission phases. The first loop, called the Rover HRS (RHRS), consists of a set of pumps, thermal control valves, and heat exchangers (HXs) that enables the transport of heat from the MMRTG to the rover electronics during cold conditions or from the electronics straight to the environment for immediate heat rejection during warm conditions. The second loop, called the Cruise HRS (CHRS), is thermally coupled to the RHRS during the cruise to Mars, and provides a means for dissipating the waste heat more directly from the MMRTG as well as from both the cruise stage and rover avionics by promoting circulation to the cruise stage radiators. A multifunctional structure was developed that is capable of both collecting waste heat from the MMRTG and rejecting the waste heat to the surrounding environment. It consists of a pair of honeycomb core sandwich panels with HRS tubes bonded to both sides. Two similar HX assemblies were designed to surround the MMRTG on the aft end of the rover. Heat acquisition is accomplished on the interior (MMRTG facing) surface of each HX while heat rejection is accomplished on the exterior surface of each HX. Since these two surfaces need to be at very different temperatures in order for the fluid loops to perform efficiently, they need to be thermally isolated from one another. The HXs were therefore designed for high in-plane thermal conductivity and extremely low through-thickness thermal conductivity by using aluminum facesheets and aerogel as insulation inside a composite honeycomb core. Complex assemblies of hand-welded and uniquely bent aluminum tubes are bonded onto each side of the HX panels, and are specifically designed to be easily mated and demated to the rest of the RHRS in order to ease the integration effort.

Mastropietro, A. J.↗

DOE OSTI2024

Comparative study of machine learning techniques for post-combustion carbon capture systems

Computational analysis of countercurrent flows in packed absorption columns, often used in solvent-based post-combustion carbon capture systems (CCSs), is challenging. Typically, computational fluid dynamics (CFD) approaches are used to simulate the interactions between a solvent, gas, and column's packing geometry while accounting for the thermodynamics, kinetics, heat, and mass transfer effects of the absorption process. These simulations can then be used explain a column's hydrodynamic characteristics and evaluate its CO 2 -capture efficiency. However, these approaches are computationally expensive, making it difficult to evaluate numerous designs and operating conditions to improve efficiency at industrial scales. In this work, we comprehensively explore the application of statistical ML methods, convolutional neural networks (CNNs), and graph neural networks (GNNs) to aid and accelerate the scale-up and design optimization of solvent-based post-combustion CCSs. We apply these methods to CFD datasets of countercurrent flows in absorption columns with structured packings characterized by several geometric parameters. We train models to use these parameters, inlet velocity conditions, and other model-specific representations of the column to estimate key determinants of CO 2 -capture efficiency without having to simulate additional CFD datasets. We also evaluate the impact of different input types on the accuracy and generalizability of each model. We discuss the strengths and limitations of each approach to further elucidate the role of CNNs, GNNs, and other machine learning approaches for CO 2 -capture property prediction and design optimization.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Shear-free axial model in massive Brans–Dicke gravity

This paper explores the influences of dark energy on the shear-free axially symmetric evolution by considering self-interacting Brans–Dicke gravity as a dark energy candidate. We describe energy source of the model and derive all the effective dynamical variables as well as effective structure scalars. It is found that scalar field is one of the sources of anisotropy and dissipation. The resulting effective structure scalars help to study the dynamics associated with dark energy in any axial configuration. In order to investigate shear-free evolution, we formulate a set of governing equations along with heat transport equation. We discuss consequences of shear-free condition upon different SBD fluid models like dissipative non-geodesic and geodesic models. For dissipative non-geodesic case, the rotational distribution turns out to be the necessary and sufficient condition for radiating model. The dissipation depends upon inhomogeneous expansion. The geodesic model is found to be irrotational and non-radiating. The non-dissipative geodesic model leads to FRW model for positive values of the expansion parameter.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS2003

Trailing Vortex Measurements in the Wake of a Hovering Rotor Blade with Various Tip Shapes

This work examined the wake aerodynamics of a single helicopter rotor blade with several tip shapes operating on a hover test stand. Velocity field measurements were conducted using three-component laser Doppler velocimetry (LDV). The objective of these measurements was to document the vortex velocity profiles and then extract the core properties, such as the core radius, peak swirl velocity, and axial velocity. The measured test cases covered a wide range of wake-ages and several tip shapes, including rectangular, tapered, swept, and a subwing tip. One of the primary differences shown by the change in tip shape was the wake geometry. The effect of blade taper reduced the initial peak swirl velocity by a significant fraction. It appears that this is accomplished by decreasing the vortex strength for a given blade loading. The subwing measurements showed that the interaction and merging of the subwing and primary vortices created a less coherent vortical structure. A source of vortex core instability is shown to be the ratio of the peak swirl velocity to the axial velocity deficit. The results show that if there is a turbulence producing region of the vortex structure, it will be outside of the core boundary. The LDV measurements were supported by laser light-sheet flow visualization. The results provide several benchmark test cases for future validation of theoretical vortex models, numerical free-wake models, and computational fluid dynamics results.

Martin, Preston B.↗

DOE OSTI2021

Convergence of micro-geochemistry and micro-geomechanics towards understanding proppant shale rock interaction: A Caney shale case study in southern Oklahoma, USA

As a direct outcome of economic development coupled with an increase in population, global energy demand will continue to rise in the coming decades. Although renewable energy sources are increasingly investigated for optimal production, the immediate needs require focus on energy sources that are currently available and reliable, with a minimal environmental impact; the efficient exploration and production of unconventional hydrocarbon resources is bridging the energy needs and energy aspirations, during the current energy transition period. The main challenges are related to the accurate quantification of the critical rock properties that influence production, their heterogeneity and the multiscale driven physico-chemical nature of rock–fluid interactions. A key feature of shale reservoirs is their low permeability due to dominating nanoporosity of the clay-rich matrix. As a means of producing these reservoirs in a cost-effective manner, a prerequisite is creation of hydraulic fracture networks capable of the highest level of continued conductivity. Fracturing fluid chemical design, formation brine geochemical composition, and rock mineralogy all contribute to swelling-induced conductivity damage. The Caney Shale is an organic-rich, often calcareous mudrock. Many studies have examined the impact that clay has on different kinds of shale productivity but there is currently no data reported on the Caney Shale in relation to horizontal drilling; all reported data on the Caney Shale is on vertical wells which are shallow, compared to an emerging play that is at double the depth. Here, in this work we develop geochemical–geomechanical integration of rock properties at micro-and nanoscales that can provide insights into the potential proppant embedment and its mitigation. The novel methodology amalgamates the following: computed X-ray tomography, scanning electron microscopy, energy dispersive spectroscopy, micro-indentation, and Raman spectroscopy techniques. Here, our results show that due to the multiscale heterogeneity in the Caney Shale, these geochemical and structural properties translate into a variation in mechanical properties that will impact interaction between the proppant and the host shale rock.

03 NATURAL GAS↗

DOE OSTI2021

Fundamental Processes and Practical Considerations of Lead Chalcogenide Mesocrystals Formed via Self-Assembly and Directed Attachment of Nanocrystals at a Fluid Interface

Significant advances in the synthesis and processing of colloidal nanocrystals have given scientists and engineers access to a vast library of building blocks with precisely defined size, shape, and composition. These materials have inspired exciting prospects to enable bottom-up fabrication of programmable materials with properties by design. Successfully assembling and connecting the building blocks into superstructures in which constituent nanocrystals can purposefully interact requires robust understanding of and control over a complex interplay of dynamic physicochemical processes. Fluid interfaces provide an advantageous experimental workbench to both probe and control these processes. Despite the ostensible simplicity of fabricating nanocrystal assemblies at a fluid interface, sensitivity to processing conditions and limited reproducibility have underscored the complexity of this process. In situ studies have provided mechanistic insights into the competing dynamics of key subprocesses including solvent spreading and evaporation, superlattice formation, ligand detachment kinetics, and nanocrystal attachment. Understanding how these subprocesses influence the complex choreography of self-assembly, structure transformation, and oriented attachment processes presents a rich research challenge. In this context, we present a detailed methodology for self-assembly and attachment of lead chalcogenide nanocrystals at a liquid–gas interface as a model system for the fabrication of mono- and multilayer cubic connected superlattices. We discuss key experimental parameters such as the characteristics of the building blocks and processing conditions and detailed steps from colloidal nanocrystal injection to superlattice transfer. Furthermore, we hope that this Methods/Protocols paper will provide guidance for future advances in the exciting path toward bringing the prospect of nanocrystal-based programmable materials to fruition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗