Validation of the Interfacial Area Transport Equation Coupled with the Void Transport Equation for Prediction of Flashing Flows
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Nuclear Science & Technology↗
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Interfacial thermal transport in spin caloritronic material systems
Interfaces often govern the thermal performance of nanoscale devices and nanostructured materials. As a result, accurate knowledge of thermal interface conductance is necessary to model the temperature response of nanoscale devices or nanostructured materials to heating. Here, we report the thermal boundary conductance between metals and insulators that are commonly used in spin-caloritronic experiments. We use time-domain thermoreflectance to measure the interface conductance between metals such as Au, Pt, Ta, Cu, and Al with garnet and oxide substrates, e.g., NiO, yttrium iron garnet (YIG), thulium iron garnet (TmIG), Cr 2 O 3 , and sapphire. We find that, at room temperature, the interface conductance in these types of material systems range from 50 to 300 MW m –2 K –1 . Furthermore, we also measure the interface conductance between Pt and YIG at temperatures between 80 and 350 K. At room temperature, the interface conductance of Pt/YIG is 170 MW m –2 K –1 and the Kapitza length is ~40 nm. A Kapitza length of 40 nm means that, in the presence of a steady-state heat current, the temperature drop at the Pt/YIG interface is equal to the temperature drop across a 40-nm-thick layer of YIG. At 80 K, the interface conductance of Pt/YIG is 60 MW m –2 K –1 , corresponding to a Kapitza length of ~300 nm.
36 MATERIALS SCIENCE↗
Defects vibrations engineering for enhancing interfacial thermal transport in polymer composites
To push upper boundaries of thermal conductivity in polymer composites, understanding of thermal transport mechanisms is crucial. Despite extensive simulations, systematic experimental investigation on thermal transport in polymer composites is limited. To better understand thermal transport processes, we design polymer composites with perfect fillers (graphite) and defective fillers (graphite oxide), using polyvinyl alcohol (PVA) as a matrix model. Measured thermal conductivities of ~1.38 ± 0.22 W m -1 K -1 in PVA/defective filler composites is higher than those of ~0.86 ± 0.21 W m -1 K -1 in PVA/perfect filler composites, while measured thermal conductivities in defective fillers are lower than those of perfect fillers. We identify how thermal transport occurs across heterogeneous interfaces. Thermal transport measurements, neutron scattering, quantum mechanical modeling, and molecular dynamics simulations reveal that vibrational coupling between PVA and defective fillers at PVA/filler interfaces enhances thermal conductivity, suggesting that defects in polymer composites improve thermal transport by promoting this vibrational coupling.
42 ENGINEERING↗
Thermal /Soret/ diffusion effects on interfacial mass transport rates
It is shown that thermal (Soret) diffusion significantly alters convective mass transport rates and important transition temperatures in highly nonisothermal flow systems involving the transport of 'heavy' species (vapors or particles). Introduction of the Soret transport term is shown to result in mass transfer effects similar to those of 'suction' and a homogeneous chemical 'sink'. It is pointed out that this analogy provides a simple method of correlating and predicting thermal diffusion effects in the abovementioned systems.
Rosner, D. E.↗
Insights into Interfacial and Bulk Transport Phenomena Affecting Proton Exchange Membrane Water Elec
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Peng, Xiong↗
Protein Crystal Growth Under Forced Solution Flow: Experimental Setup and General Response of Lysozyme
We have experimentally studied the effects of solution flow on the growth kinetics of the protein lysozyme. To this end, we have expanded our interferometry setup by a novel crystallization cell and solution recirculation system. This combination permits monitoring of interface morphology and kinetics with a depth resolution of 200 A at bulk flow rates of up to 2000 micron/s. Particular attention was paid to the prevention of protein denaturation that is often associated with the pumping of protein solutions. We found that at bulk flow rates it less than 250 microns/s the average growth rate and step velocity, R(sub avg) and upsilon(sub avg) increase with increasing it. This can be quantitatively understood in terms of the enhanced, convective solute supply to the interface. With high-purity solutions, it u greater than 250 microns/s lead to growth deceleration, and, at low supersaturations sigma, to growth cessation. When solutions containing approx. 1% of other protein impurities were used, growth deceleration occurred at any u greater than 0 and cessation in the low sigma experiments was reached at about half the it causing cessation with pure solution. The flow-induced changes in R(sub avg) and upsilon(sub avg) including growth cessation, were reversible and reproducible, independent of the direction of the u-changes and solution purity. Hence, we attribute the deceleration to the convection-enhanced supply of impurities to the interface, which at higher flow rates overpowers the effects of enhanced interfacial solute concentration. Most importantly, we found that convective transport leads to a significant reduction in kinetics fluctuations, in agreement with our earlier expectations for the lysozyme system. This supports our hypothesis that these long-term fluctuations represent an intrinsic response feature of the coupled bulk transport-interfacial kinetics system in the mixed growth control regime.
Vekilov, P. G.↗
A Fluorescence Recovery After Photobleaching (FRAP) Technique for the Measurement of Solute Transport Across Surfactant-Laden Interfaces
The technique of Fluorescence Recovery After Photobleaching (FRAP) has been applied to the measurement of interfacial transport in two-phase systems. FRAP exploits the loss of fluorescence exhibited by certain fluorophores when over-stimulated (photobleached), so that a two-phase system, originally at equilibrium, can be perturbed without disturbing the interface by strong light from an argon-ion laser and its recovery monitored by a microscope-mounted CCD camera as it relaxes to a new equilibrium. During this relaxation, the concentration profiles of the probe solute are measured on both sides of the interface as a function of time, yielding information about the transport characteristics of the system. To minimize the size of the meniscus between the two phases, a photolithography technique is used to selectively treat the glass walls of the cell in which the phases are contained. This allows concentration measurements to be made very close to the interface and increases the sensitivity of the FRAP technique.
Browne, Edward P.↗
Measurement of resistance to solute transport across surfactant-laden interfaces using a Fluorescence Recovery After Photobleaching (FRAP) technique
A noninvasive fluorescence recovery after photobleaching (FRAP) technique is under development to measure interfacial transport in two phase systems without disturbing the interface. The concentration profiles of a probe solute are measured in both sides of the interface by argon-ion laser, and the system relaxation is then monitored by a microscope-mounted CCD camera.
Browne, Edward P.↗
From Bulk to Interface: Solvent Exchange Dynamics and Their Role in Ion Transport and the Interfacial Model of Rechargeable Magnesium Batteries
Multivalent battery chemistries have been explored in response to the increasing demand for high-energy rechargeable batteries utilizing sustainable resources. Solvation structures of working cations have been recognized as a key component in the design of electrolytes; however, most structure–property correlations of metal ions in organic electrolytes usually build upon favorable static solvation structures, often overlooking solvent exchange dynamics. We here report the ion solvation structures and solvent exchange rates of magnesium electrolytes in various solvents by using multimodal nuclear magnetic resonance (NMR) analysis and molecular dynamics/density functional theory (MD/DFT) calculations. These magnesium solvation structures and solvent exchange dynamics are correlated to the combined effects of several physicochemical properties of the solvents. Moreover, Mg 2+ transport and interfacial charge transfer efficiency are found to be closely correlated to the solvent exchange rate in the binary electrolytes where the solvent exchange is tunable by the fraction of diluent solvents. Our primary findings are (1) most battery-related solvents undergo ultraslow solvent exchange coordinating to Mg 2+ (with time scales ranging from 0.5 μs to 5 ms), (2) the cation transport mechanism is a mixture of vehicular and structural diffusion even at the ultraslow exchange limit (with faster solvent exchange leading to faster cation transport), and (3) an interfacial model wherein organic-rich regions facilitate desolvation and inorganic regions promote Mg 2+ transport is consistent with our NMR, electrochemistry, and cryogenic X-ray photoelectron spectroscopy (cryo-XPS) results. In conclusion, this observed ultraslow solvent exchange and its importance for ion transport and interfacial properties necessitate the judicious selection of solvents and informed design of electrolyte blends for multivalent electrolytes.
25 ENERGY STORAGE↗
Water Structure and Dynamics Near the Surfaces of Silicalite-1
Zeolites are crystalline microporous aluminosilicates that are commonly used as industrial sorbents and membranes. Solvent structuring and dynamics near zeolite crystal surfaces are thought to influence interfacial transport and molecular recognition processes, as well as fundamental aspects of their crystallization from solution. Here, in this work, we use molecular dynamics (MD) simulations to investigate the behavior of interfacial water near the exposed (010), (100), and (101) crystal faces of silicalite-1, one of the most widely studied zeolites. The MD simulations reveal that water’s translational and orientational order is strongly influenced by the distinct corrugations, pore apertures, and functional group distributions presented on each surface. Specifically, we observe two distinct hydration layers near each surface. Water molecules in the contact layer are hydrogen bonded to two or three exposed surface silanol groups. The relative populations of water molecules that are doubly and triply hydrogen bonded to the surface strongly depend on the distribution of the exposed silanols. The interactions with exposed surface silanols also influence water’s local orientational order and distribution across each surface. We also show that the structuring of the solvent near the different faces of silicalite-1 strongly impacts the interfacial dynamics. The translational and orientational relaxation dynamics of water are slowest in the contact layers and correlate with structural ordering near each face.
42 ENGINEERING↗
Influence of surface chemistry on Li nucleation energetics on graphene-based surfaces
Lithium metal is a promising high-capacity anode material for solid-state batteries, but it typically suffers from poor cyclability. Carbon scaffold hosts have the potential to improve this performance due to their high electronic conductivity and large surface area, which facilitates lithium-ion adsorption and desorption. Scaffold surface chemistry is known to significantly influence performance outcomes, but the details of these interactions are not fully understood. Here, this study employs first-principles simulations to explore lithium transport and nucleation on graphene anodes with various surface chemistries. Using enhanced sampling techniques, ab initio molecular dynamics, and density functional theory calculations, we find that although surface chemistry has a minimal impact on lithium interfacial transport, it influences surface nucleation significantly. Both heteroatom dopants and intrinsic defects lower the nucleation barrier, creating a more favorable environment for lithium nucleation compared to pristine graphene. In addition, our results reveal a complex interplay between surface lithium concentration, lithium transport, and nucleation kinetics. These findings highlight the potential of surface modifications to precisely control nucleation processes on carbon-based anodes and provide design guidance for reducing dendrite formation and improving the cycle life of solid-state batteries.
36 MATERIALS SCIENCE↗
The metal to metal interface and its effect on adhesion and friction
The paper considers the interface between two bulk metals and the effect of this interface on adhesive bonding, resistance to tangential displacements, friction and the interfacial transport from one surface to another. Using Auger emission spectroscopy, field ion microscopy, and low energy electron diffraction techniques, the influence of surface orientation, lattice registry, crystal lattice structure and defects, metal surface chemistry and alloying on the characteristics of the interface was studied for noble, platinum, transition, and Group 4B metals. With dissimilar metals in contact, epitaxial transfer of the cohesively weaker to the cohesively stronger metal has been observed. Surface chemical activity of the noble and platinum metals is shown to affect interfacial behavior as does a valence bonding in the transition metals, and the degree of metallic nature in the Group 4B elements. Alloying elements, e.g., Si and Fe, can alter interfacial behavior by segregation to the surface of metals or by altering bulk properties such as crystal transformation kinetics.
Buckley, D. H.↗
Semiclassical model for calculating exciton and polaron pair energetics at interfaces
Exciton and polaron pair dissociation is a key functional aspect of photovoltaic devices. To improve upon the current state of interfacial transport models, we augment the existing classical models of dielectric interfaces by incorporating results from ab initio calculations, allowing us to calculate exciton and polaron binding energies more accurately. We demonstrate the predictive capabilities of this new model using two interfaces: (i) the boron subphthalocyanine chloride (SubPc) and C60 interface, which is an archetype for many organic photovoltaic devices; and (ii) pentacene and silicon (1 0 0), which represents a hybrid between organic and inorganic semiconductors. Overall, our calculations predict that the insertion of molecular dipoles at interfaces can be used for improving polaron pair dissociation and that sharp transitions in dielectric permittivity can have a stronger effect on the polaron pair dissociation than even the electron-hole Coulomb interaction.
36 MATERIALS SCIENCE↗
Interfacial Hydrogen-Bond Dynamics in Transition Metal Compounds
Understanding how water behaves when confined within atomic layers of active transition-metal carbides, nitrides, and carbonitrides is essential for uncovering the fundamental principles needed to engineer solid–liquid interfaces at the atomic scale. Yet, how lattice element chemistry and surface termination groups collectively regulate the structure and mobility of such interlayer water remains poorly understood. Here, we present a composition-controlled investigation of interlayer water dynamics in layered transition-metal nitride, carbide, and carbonitride systems using a systematic integration of quasi-elastic neutron scattering (QENS), ab initio molecular dynamics (AIMD) simulations, and density functional theory (DFT) calculations. QENS measurements show that nitride-rich systems host mobile, translationally diffusing water with thermally activated self-diffusion coefficients on the order of 10 –10 m 2 s –1 , whereas mixed C/N lattices confine water to localized, nontranslational motion that is insensitive to temperature. AIMD and DFT reveal that lattice C/N chemistry and surface functional group composition reshape the first hydration layer by modulating the surface electronic structure and termination-dependent hydrogen-bond networks, leading to pronounced differences in water ordering and thermal resilience. On the other hand, fully carbide systems exhibit intermediate behavior, highlighting that water mobility is not primarily controlled by the hydration level alone but by the coupling between lattice composition and surface chemistry. Overall, this study establishes how surface chemistry and lattice composition jointly control interfacial hydrogen bond dynamics, offering a mechanistic framework for designing transition-metal layered materials with tailored interfacial transport properties.
Hydration↗
Integrated Ion-Exchange Membrane Resin Wafer Assemblies for Aromatic Organic Acid Separations Using Electrodeionization
Aromatic acids, such as p-coumaric acid, are valuable chemical intermediates that are used in the specialty chemical industries because they are precursors to phenylpropanoid compounds. The separation of p-coumaric acid from fermentation broths is a critical step in the biochemical production process and more broadly the circular carbon economy. Electrodeionization (EDI) has been applied toward separations of low-carbon chain acids, but purifying p-coumaric acid has been challenging due to fouling and irreversible binding with ion-exchange membranes and resins. Here, we report a new membrane wafer assembly (MWA) consisting of laminated ion exchange membranes to porous ionomer-binder resin wafers for EDI. The MWAs in an EDI stack showed a 7-fold increase in p-coumaric acid capture while also using 70% less specific energy consumption when benchmarked against state-of-the-art resin wafer EDI modules. The more efficient p-coumaric acid recovery was ascribed to (i) the 38% reduction in interfacial transport resistance between the membrane and resin wafer and (ii) using imidazolium anion exchange membranes and ionomer binders in the MWA. MD simulations revealed enhanced transport rates for p-coumarate in imidazolium ionomers through π–π interactions. As a result, adopting the new MWA significantly reduced the amount of ion-exchange membranes in EDI and may lead to drastic capital cost savings.
42 ENGINEERING↗
Machine-learning interatomic potentials for interfaces in all-solid-state batteries: Perspectives on training data, model selection, and validation
Interfaces play a pivotal role in dictating the performance and reliability of all-solid-state batteries (ASSBs), where complex electro-chemo-mechanical phenomena at grain boundaries (GBs) and interfaces can lead to degradation and failure. Traditional atomistic simulation methods, such as first-principles calculations and classical molecular dynamics, face limitations in modeling these interfaces due to either high computational cost or insufficient transferability to the diverse atomic environments evolving at interfaces. Machine-learning interatomic potentials (MLIPs) have emerged as a transformative approach, enabling large-scale, high-accuracy simulations of disordered and chemically complex systems by leveraging the predictability of machine learning models trained on first-principles data. Recent applications of MLIPs have demonstrated their ability to capture intricate behaviors at ASSB interfaces, including ion transport, interfacial evolution, and degradation mechanisms, with accuracy and efficiency unattainable by conventional methods. This prospective paper presents comprehensive analysis and practical guidance for MLIP development for GBs and interfaces in ASSBs, with a focus on three key pillars: data generation, model selection, and validation. Here, we review the current state of MLIP applications for GBs and interfaces in both general and ASSB-specific materials, highlighting best practices and challenges in constructing diverse and representative datasets, choosing appropriate machine learning architectures, and rigorously validating model performance. We also discuss emerging strategies and opportunities for improved reliability and efficiency of MLIPs to simulate realistic interfaces in ASSBs.
Energy - Storage↗
Using micro-XRF to characterize chloride ingress through cold joints in 3D printed concrete
Digital fabrication methods with concrete have been rapidly developing, with many problems related to component production and material control being solved in recent years. These processes produce inherently layered cementitious components that are anisotropic, and in many cases, produces a weak interface between layers, which are generally referred to as cold joints. While material strength at these interfaces has been well studied in recent years, durability has received less attention, even though cold joints can function as channels for aggressive agents, such as chlorides. This work presents a method using micro-X-ray fluorescence (μXRF) to image chloride ingress into layer interfaces of 3D printed fine-grained concrete specimens produced with varying layer deposition time intervals, and also compares it to neutron imaging of moisture uptake. The results show that cold joints formed after a 1 day time interval are highly susceptible to chloride ingress, and that curing conditions play a major role in how quickly interfacial transport can take place. The μXRF method is also shown to be useful for study of transport of chlorides in cold joints, due to its spatial resolution and direct analysis of an aggressive species of interest.
36 MATERIALS SCIENCE↗
Review of critical flow rate, propagation of pressure pulse, and sonic velocity in two-phase media
For single-phase media, the critical discharge velocity, the sonic velocity, and the pressure pulse propagation velocity can be expressed in the same form by assuming isentropic, equilibria processes. In two-phase mixtures, the same concept is not valid due to the existence of interfacial transports of momentum, heat, and mass. Thus, the three velocities should be treated differently and separately for each particular condition, taking into account the various transport processes involved under that condition. Various attempts are reviewed to predict the critical discharge rate or the propagation velocities by considering slip ratio (momentum change), evaporation (mass and heat transport), flow pattern, etc. Experimental data were compared with predictions based on various theorems. The importance is stressed of the time required to achieve equilibrium as compared with the time available during the process, for example, of passing a pressure pulse.
Hsu, Y.↗