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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records

Altering the Supply of Shielding Gases to Fabricate Distinct Geometry in GMA Additive Manufacturing

Wire arc additive manufacturing (WAAM) is the process by which large, metallic structures are built, layer-by-layer, using a welding arc to melt wire feedstock. In this process, the proper selection of the shielding gas plays a vital role in the achievement of structurally acceptable part geometries and quality surface finishes. In this study, the authors used either a ternary mix (He, Ar and CO 2 ) or a binary mix (Ar and CO 2 ) of shielding gases to deposit wall geometries using an open loop-controlled WAAM system developed at Oak Ridge National Laboratory’s Manufacturing Demonstration Facility. The binary blend produced a wider and shorter geometry, while the ternary blend resulted in a narrower build that was more equivalent to the CAD geometry. The data indicated that the binary blend provided a higher oxygen concentration in the weld as compared to that of the ternary blend. The results imply that the arc characteristics and heat input had a significantly higher impact on the weld penetration than the surface tension effect of surface active elements. This was further verified by developing and applying a high-fidelity computational fluid dynamics (CFD) model of the thermophysical properties of gas mixtures. The results from the model showed that, while the influence of increased oxygen concentration on the surface tension for the binary blend led to a deeper penetration, the ternary blend gave rise to heat flux to the workpiece.

36 MATERIALS SCIENCE↗

The importance of accounting for the Tolman correction to surface tension for nucleation and growth modeling of Fe clusters

Gibbs free energies of clusters are required for predictive modeling of cluster growth during condensation of a cooling vapor. Here, we present a straightforward method of calculating free energies of cluster formation using the data from molecular dynamics (MD) simulations. We apply this method to iron clusters having from 2 to 100 atoms. The energies obtained are verified by comparing to an MD-simulated equilibrium cluster size distribution in a sub-saturated vapor. We show that these free energies differ significantly from those obtained with a commonly used spherical cluster approximation, which relies on a surface tension coefficient of a flat surface, as it is used in the classical nucleation theory (CNT). We show that the spherical cluster approximation in CNT can be improved by using a cluster-size-dependent Tolman correction for the surface tension. The Tolman length and effective surface tension values were derived for iron clusters, and they significantly differ from the commonly used experimentally measured values. This improved approximation does not account for geometric magic number effects responsible for spikes and troughs in densities of neighbor cluster sizes. Nonetheless, it allows to more accurately model cluster formation from a cooling vapor. It better reproduces the condensation timeline, overall shape of the cluster size distribution, average cluster size, and the distribution width. In contrast, using a constant surface tension coefficient (as done in CNT) resulted in incorrect condensation dynamics and cluster size distributions. The analytical expression for cluster nucleation rate from CNT was updated to account for the size-dependence of cluster surface tension.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Dynamic, Adaptive, Systems and Materials: Complex, Simple and Emergent Behaviors

This program has been funded by DoE/BES for twenty years. It has moved into and out of various subjects as it has developed, but it has retained its focus on complexity and complex systems. The project has evolved in the following way: Self-Assembly and Biomimetic Self-Assembly: All self-assembling systems depend upon a minimum of two types of interaction: a repulsion and an attraction. For the familiar molecular systems, attractive interactions are typically hydrogen bonds and electrostatic interactions. Repulsive interactions include steric effects, hydrophobic effects (in biological systems), and charge-charge repulsion. We have expanded this repertoire to include surface interactions, magnetic interactions, and others. I list these systems in the order in which we have explored them: i) A key emphasis in current work is in understanding how the movement of ions in a magnetic field (the Lorentz effect) interacts with catalytic systems. We have demonstrated that an acceleration in rate of reduction of CO 2 to CO can be accomplished by applying an external magnetic field. This acceleration is largely due to the application of the Lorentz effect on mass transport at the catalyst’s surface. ii) We have also extensively explored the influence of electrostatics, as exhibited in self-assembling systems, by tribocharging. iii) Another key system involves surface tension effects; examples include interactions between heavy particles floating at a liquid-air interface, and interacting by changes in surface area; interactions of bubbles and bubble rafts, behaviors of bubble trains in microfluidic networks, and behaviors of microorganisms in constraining environments. iv) This work has intentionally de-emphasized biological systems; but it does include some work on protein-ligand interactions and interactions among microorganisms. v) We have also explored applications of some of these effects, these explorations include bubble rafts as diffraction gratings, exploration of the structures that can be obtained by tribocharging and uses of these structures in exploring nucleation and melting of crystals. vi) Although not a major focus of this work, several other topics have emerged and offer opportunities for future work. These include the behavior of bubble trains and bubble rafts in microfluidic systems. A particularly interesting example is the formation of bubble trains that repeat in the alteration of large and small bubbles according to rules we do not presently understand, but are uniquely large-period oscillating systems. These systems offer a new route into understanding the instabilities of the type represented by oscillations. vii) We have also begun exploratory projects on magnetic levitation (especially to determine molecular density), and information storage (in molecules). Magnetic Levitation: Self-assembling and biomimetic systems require both attraction and repulsion. We have used electrostatics (tribocharging), interfacial free-energies (surface tension and related forces) and others. Potential uses include reconfigurable diffraction gratings and liquid lenses; exploration of mechanisms in tribocharging; tunneling in EGaIn junctions; and bubble trains (especially in micro-fluidic systems). Examples of systems representing these topics is included in the following papers: Complexity: Disks rotating at a water-air interface; Benard-Marangoni effects; Vortex-Crystals from spinning magnetic disks (Marangoni effects); EGaIn Electrode to study quantum tunneling; Self-Assembly of electrostatically-charged metallic spheres (electrets); Dynamically reconfigurable lens; Using computational designs of ligands for enzymes; Electrostatic self-assembly by tribocharging; Monodisperse bubble trains in microchannel systems; Inverted dripping faucet; Flames; Printing of micro-organisms to regenerate the “ink” of printing device; Using micro-organisms to move loads (“microoxen”); Motion of bacterial swarms near surfaces; Making monodisperse particles in microfluidic systems; Coding/decoding of information stored in droplet trains in microfluidic networks; Magnetic levitation; and Information storage. i) Tribocharging. The change in focus of this work on electrets from the fundamentals of charging to applications of these materials in studying self-assembly using electrostatic interactions. ii) Bubbles in Microchannels. The realization that systems of bubbles in microchannels represented a major opportunity to study complexity in a very tractable system, and the development of a semi-quantitative theory of this subject. iii) Flames. The growth of “flames” remains an exploratory subject for the research, although their currently relatively little active work involving it ongoing. iv) Systems with Microorganisms. The removal of work in biological systems from this project. Based on work supported in this program, we now have a significant project on the development of microfluidic tools for studying C. elegans (a nematode), but this work was not appropriate for a program focused on complexity, and we developed separate support for it. (It is, however, an example of successful seeding of a new area by BES.) The work on electrets has gone through a period in which a part of the program was the subject of a MURI; the focus of this work was to develop materials that did not charge electrostatically on friction or contact. The MURI is now over, and the work on dynamic self-assembly (supported by BES) is the major focus. “Flames” has also enjoyed synergistic support, in terms of a project supported by DARPA on flame suppression (in the absence of extinguishing agents, using acoustic and electrostatic interactions). This work was helpful in understanding some of the basics of flames, but is entirely distinct from the BES focus in complexity. A growing interest is in the Lorentz effect. The Lorentz effect is the force exerted on charged particles (electrons, ions, charged molecules) when they move through a perpendicular magnetic field. The Lorentz effect is almost ubiquitous in modern technology: examples of applications include electric motors, dynamos, cathode ray tubes, many batteries, and most systems that control electrical currents with magnetic forces. We have begun to explore the Lorentz effect in electrochemical systems and heterogeneous catalytic systems involving charged organic species and inorganic ions. This work is still at an early stage, but initial studies that Lorentz effects can be large when ions move through magnetic fields, or magnetic fields move in the presence of ions.

36 MATERIALS SCIENCE↗

Adiabatic Evolution of Cloud Droplet Spectral Width: A New Look at an Old Problem

Abstract Spectral width of the cloud droplet spectrum is important for radiative properties and drizzle/rain development in warm ice‐free clouds. We use an adiabatic rising parcel model to study activation and diffusional growth of cloud droplets, focusing on the spectral width evolution, and contrasting clean and polluted environments. A comprehensive droplet growth equation is used that includes kinetic, solute, and surface tension effects. We show that those effects have an appreciable impact on the spectral width evolution above the cloud base. Without those effects, the droplet area standard deviation should not change once activation is completed. In contrast, simulation results show that the area standard deviation does increase with height, especially for weak updrafts and polluted environments. Implications of those results for cloud modeling, especially applying conventional bin microphysics, are discussed.

54 ENVIRONMENTAL SCIENCES↗

Stemflow Hydrodynamics

Stemflow hydrodynamics is the study of water movement along the exterior surface area of plants. Its primary goal is to describe water velocity and water depth along the stem surface area. Its significance in enriching the rhizosphere with water and nutrients is not in dispute. Yet, the hydrodynamics of stemflow have been entirely overlooked. This review seeks to fill this knowledge gap by drawing from thin film theories to seek outcomes at the tree scale. The depth‐averaged conservation equations of water and solute mass are derived at a point. These equations are then supplemented with the conservation of momentum that is required to describe water velocities or relations between water velocities and water depth. Relevant forces pertinent to momentum conservation are covered and include body forces (gravitational effects), surface forces (wall friction), line forces (surface tension), and inertial effects. The inclusion of surface tension opens new vistas into the richness and complexity of stemflow hydrodynamics. Flow instabilities such as fingering, pinching of water columns into droplets, accumulation of water within fissures due to surface tension and their sudden release are prime examples that link observed spatial patterns of stemflow fronts and morphological characteristics of the bark. Aggregating these effects at the tree‐ and storm‐ scales are featured using published experiments. The review discusses outstanding challenges pertaining to stemflow hydrodynamics, the use of dynamic similarity and 3D printing to enable the interplay between field studies and controlled laboratory experiments.

54 ENVIRONMENTAL SCIENCES↗

Implementation of Surface Tension on a Reacting Flow Solver, PeleLM: Preprint

In liquid rocket engines, the fuel is supplied to the combustion chamber in the liquid state though injectors. Such fuel undergoes atomization, vaporization, and combustion processes. To design reliable and efficient injectors, it is required to understand the full processes. This research is part of an effort to develop a full atomization-vaporization-combustion solver from first principles. As an initial step to tackle the atomization process, a multiphase flow solver is under development. For the development, a library of the volume of fluid scheme for multiphase, IRL is coupled with a reacting Navier-Stokes equation solver, PeleLM. Furthermore, as the surface tension has considerable effects on spray breakup. surface tension is implemented in the momentum equation using the continuum surface force model and the improved height function technique.

height function↗

Ring patterns generated by an expanding colloidal meniscus

The drop-and-dry is a common technique allowing for creation of periodic nanoparticle (NP) structures for sensing, photonics, catalysis, etc. However, the reproducibility and scalability of this approach for fabrication of NP-based structures faces serious challenges due to the complexity of the simple, at first glance, evaporation process. In this work we study the effect of the spatial confinement on the NP self-assembly under slow solvent evaporation, when the air-liquid-substrate contact line (CL) expands from the center towards the walls of a cylindrical cell, forming a toroid. Using in situ video monitoring of the stick-slip CL motion, we find regular hydrodynamic perturbations in the meniscus, and reveal fine details of the formation of quasiperiodic rings of close packed NP layers. We report that drying of the toroidal NP droplet has a number of important differences from drying of the classical hemispherical colloidal drops. In toroidal drops we observe linear-in-time average meniscus motion, in contrast to the hemispherical drops where the meniscus moves as a square root of time. While both droplet geometries produce NP ring patterns, the ring width for the toroidal drop decreases with increasing ring radius, while it decreases with decreasing the radius of the hemispherical drop. We suggest that free ligands are the main cause of the Marangoni instabilities driving the periodic vorticity in the meniscus. Finally, we show that the usually ignored contact line tension may yield a considerable contribution to the CL pinning causing the CL slip-stick motion and the ring formation.

36 MATERIALS SCIENCE↗

A theoretical study of the upper bound of surface elevation variance in the Phillips initial stage during wind-wave generation

The resonance mechanism in the initial of wind-wave generation proposed by Phillips is a foundation of wind-wave generation theory, but a precise theoretical quantification of wave energy growth in this initial stage has not been obtained yet after more than six decades of research. In this study, we aim to address this knowledge gap by developing an analytical approach based on a novel complex analysis method to theoretically investigate the temporal evolution of the wave energy in the Phillips initial stage. We quantitatively derive and analyse the growth behaviour of the surface wave energy and obtain an analytical solution for its upper bound. Our result highlights the crucial effects of surface tension. Because the phase velocity of gravity–capillary waves has a minimal value at a critical wavenumber, gravity–capillary waves and gravity waves (which neglect surface tension) exhibit distinct resonance curve properties and wave energy growth behaviours. For gravity waves, the resonance curve extends indefinitely; for gravity–capillary waves, it either forms a finite-length curve or does not exist, depending on the wind speed. The leading-order term of the upper-bound solution of the energy of gravity waves increases linearly over time, while for gravity–capillary waves, the term increases linearly over time under strong wind conditions but remains finite under weak wind conditions. This theoretical study provides an analytical framework for the generation of wind-waves in the Phillips initial stage, which may inspire further theoretical, numerical and experimental research.

58 GEOSCIENCES↗

Data for Quantifying the Impact of Surfactants on Cloud Condensation Nuclei Activity Using a Particle-Resolved Model

This dataset contains simulation results from PartMC-MOSAIC and WRF-PartMC that used in the journal article: Quantifying the Impact of Surfactants on Cloud Condensation Nuclei Activity Using a Particle-Resolved Model. Two compressed folder are uploaded here, one is for the data that used in this article, the other folder is the python scripts to process the data. For more details of the uploaded files, please check the README file.

CCN↗

Surface Charge at an Oil/Water Interface Promoting the Enhancement and Assignment of Water Combination Bands

Given the different polarities and distinct chemical structures, it is no wonder that oil and water are incompatible neighbors. They can be forced to cooperate if provided sufficient energy or a suitable intermediary. Emulsions are the result of such a cooperation, where an emulsifying agent (the intermediary) in the form of a surfactant or a cocktail of surface stabilizing compounds allows for the ‘mixing’ of oil and water. Surfactant stabilized emulsions that are nanoscale in size (nanoemulsions) have caught the attention of many because of their newly discovered use in the synthesis of nanomaterials, oil recovery, drug delivery, and food science. Unlike smaller emulsions (e.g. microemulsions with 2-20 nm diameters), very little is known about the molecular level properties of nanoemulsions (NEs) whose diameters are in the 100-500 nm range. One thing that is well known is the macroscopic properties of droplets from these two size regimes are dramatically different, often for reasons not yet fully understood. Nanoemulsions do not form spontaneously and require an external shear beyond ordinary procedures used to create micelles. This shear is required to overcome the effects of surface tension and create droplets in the nanoscale regime. Once formed, however, they can be stable for long periods of time, making them very attractive for commercial and pharmaceutical products requiring a long shelf life. What is not well known is the interfacial molecular processes that lead to the formation and stability of nanoemulsions including those stabilized by surfactants and/or polymers. Such knowledge is important in understanding the molecular structure-function relationship that assists in predicting what additives and solvents are necessary for a specific application. Key to advancing nanoemulsion utility is to develop the needed molecular-level understanding of the structure and bonding interactions present at the surface of these soft nanoparticles.

36 MATERIALS SCIENCE↗

Department of Transportation PHMSA Aerosol Spray Project: Phase-0

This report discusses the work conducted at Sandia National Laboratories during the preliminary phase (Phase-0) of the Department of Transportation (DOT) Pipeline and Hazardous Materials Safety Administration (PHMSA) project tasked to better understand what happens to a high-pressure liquid canister or vessel during a fire in which an accidental instantaneous release occurs. Phase 0 had two main objects: (1) to establish a methodology for the high temperature and pressure spray vessel release and (2) to characterize the spray droplet formation. For this test series, diagnostic equipment such as the Malvern Spraytec, high-speed photometric cameras, pencil gauges, and thermocouples were used. Additionally, the effect of surface tension on the particle size distribution was evaluated with 1-liter of distilled water and with the same including the addition of 0.5% soap/water mixture. Results from this effort indicated that the plume formed from the instantaneous release in all conditions primarily included two distinct particle size distributions including 217-312µm and 0.53µm on average. Soapy water formed a higher concentration of smaller mist (0.53µm) than distilled water, potentially due to decreased surface tension with the added surfactant. Though results showed good correlation to certain particle size distributions it is encouraged to conduct additional tests like this with a wider range of liquids with different properties, which could affect the overall particle size distribution when released.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Dynamics of electrified liquid metal surface using shallow water model

A shallow water model that incorporates surface tension and electric field effects is developed to investigate the dynamics of an electrified liquid surface. The computational model is verified against the Zakharov–Kuznetsov equation and is applied to study the growth and damping of the electrified liquid surface. A linear wave analysis is performed under a shallow water theory assuming an analytic solution of the electric field, similar to the Tonks–Frenkel instability. The electrified liquid surface grows or dampens based on the balance of the electric field, surface tension, and gravitational forces. As a result, the numerical results obtained from the electrified shallow water solver are in good agreement with the theoretical analysis.

Computational models↗

Thermophysical Property Measurements: Improved Density, Viscosity and Thermal Diffusivity Methods

The technical bases and methods developed at Argonne to measure thermophysical properties of molten salt mixtures are summarized and representative results provided to show the accuracy and precision achieved. Three key measurements addressed in this report are density, viscosity and thermal diffusivity. The densities of two eutectic FLiNaK mixtures were measured at temperatures to approximately 750 °C and the results are compared with literature values. The results are used to show how the effect of salt surface tension is taken into account in the density calculation and how the surface tension for other salt mixtures is being measured. Viscosity measurements of eutectic FLiNaK are shown to illustrate improvements to the measurement method being made to address and minimize the sources of error and uncertainties in the reported values. Thermal diffusivity measurements of FLiNaK are shown to illustrate the measurement method developed at Argonne and the achieved precision. The thermal diffusivity of the graphite used to make the cells that contain the salts during analyses was measured to assess the relative contribution to the response. The improved procedures developed in this work are being applied in property measurements of other salts of interest.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

An ion specific continuum model on ionic surfactant's binary phase diagram in aqueous solution

Here, a continuum aggregation model is proposed to account for specific ion effects, enabling accurate phase diagrams calculations for the micellar, cylindrical and lamellar aggregates of sodium/potassium carboxylate surfactants in aqueous solution across a range of temperatures. Three groups of concentrations at distinctive temperatures are fitted to build empirical temperature dependence given the limited availability of relevant experimental measurements. The specific ion effects are manifested in the aggregates' surface tension as well as in the distributions of counter-ions' concentrations in the vicinity of the aggregates. The aggregates' geometric sizes are well-reproduced. The differential evolution algorithm is applied to address boundary conditions of the electrostatic potential, aggregate size optimization as well as the equilibrium of monomers transferring between the aggregate and aqueous region.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Experimental measurement of the effective contact angle for solvent/packing interactions in a structured packed column for CO 2 capture

The contact angle is a critical factor for determining the effective mass transfer area for carbon dioxide (CO 2 ) capture via the chemical absorption process in a packed column, and thus the overall capture efficiency of the packed column. Many widely used commercial packings involve microscale features (perforation, corrugation, etc.) that may also affect the wetting behavior. This study proposes a systematic method of using a modified Wilhelmy plate to measure the effective contact angle to characterize the solvent and featured packing interaction. In lieu of computational efforts relying on assumptions guided by semi-informed correlation, the proposed method directly measures the effective contact angle as a function of the solvent and packing thermophysical and hydrodynamic properties. The characterization of the effective contact angle is then integrated in the computational fluid dynamics modeling to reduce uncertainty in the prediction of effective mas transfer area. Experiments were conducted for stainless steel coupons using water and aqueous sodium hydroxide (NaOH) solvent for verification of the proposed experimental protocol. The surface tension of the aqueous NaOH solvent was altered using surfactant and antifoam. The effective contact angle increases with the increased value of the surface tension for flat stainless steel sheets. On the other hand, effective contact angles do not vary in Mellapak coupons for aqueous monoethanolamine (MEA) and NaOH solvent. In this case, surface textures and sheet design play a dominant role in the surface tension of solvents. Furthermore, CO 2 loading has a significant effect on the contact angle for Mellapak coupons. As expected, the contact angle decreases with the increasing temperature of CO 2 capture solvents (MEA, EEMPA). The effective contact angle measurement using the Wilhelmy plate method can provide more accurate and efficient solvents for characterizing the solvent-packing surface interactions. Subsequently, the present method enhances the accuracy of the prediction of the effective mass transfer area in carbon capture by solvent absorption.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Two-phase flow numerical analysis of electrode geometry for alkaline water electrolyzers

Hydrogen is a promising component of a future energy-secure and efficient economy, but its competitiveness depends on reducing production costs. One strategy is to operate alkaline water electrolyzers at higher current densities to increase output. However, this intensifies performance losses due to gas bubble accumulation, which blocks transport pathways and deactivates electrochemically active surfaces. Enhancing bubble evacuation through electrode design is therefore essential. Previous studies have explored various approaches — such as modifying surface morphology, applying sonication or pressure modulation, and introducing surfactants — but these efforts have addressed a limited range of conditions due to the complexity of two-phase flow and electrode geometries. Experiments have also largely been focused on either cell level improvements, which lack the information necessary to isolate each contributing factor, or on modified geometries that are not relevant to practical cell operation. From a modeling perspective, conventional Eulerian multiphase models do not track the complex gas–liquid interfacial dynamics and often neglect surface tension and contact angle effects, reducing their predictive accuracy. To provide insights on the effects of different electrode geometries on the performance of alklaine water electrolyzers this work employs an immersed boundary volume-of-fluid method to simulate bubble behavior in 3D porous electrodes. Multiple base electrode geometries, typically used in practice, with varying porosity are evaluated under a constant surface gas generation rate. Simulation data is analyzed to quantify electrode gas coverage, bubble size dynamics and other relevant metrics. Results show that porosity strongly influences bubble accumulation on electrode surfaces, with higher porosity reducing gas coverage, and its not strictly dependent on the electrode geometry. However, the electrode’s base geometry significantly affects gas accumulation at the separator gap, independent of porosity. A foam electrode geometry resulted in the lowest gas coverage of all electrodes with a median volumetric gas coverage of 11%, but at the cost of a 70% reduction in active area compared with the largest surface area electrode, while gyroid electrodes showed the best trade-off between gas coverage, particularly at the separator surface, and electrochemically active area. In conclusion, the results highlight the need for holistic electrode design strategies.

Alkaline↗

Operando synchrotron X-ray analysis of melt pool dynamics in an Al-Sn immiscible alloy

The melt flow in an Al-50vol.% Sn immiscible alloy, produced by single-track laser melting of Al and Sn elemental powders, was studied in real time. High-speed synchrotron X-ray imaging was used to track Al and Sn liquids’ movements, and also to examine elemental distributions in the laser tracks, complimented by electron microscopy after solidification. Key aspects, including melt pool geometry, keyhole instability, and flow dynamics (flow pattern and velocity), were examined using digital image analysis. Relatively deeper melt pools formed at 400 W and 300 mm/s exhibited greater stability, with smooth surfaces, consistent outward flow, and minor vortices near the keyhole. In contrast, shallower pools produced at higher scanning speeds (>500 mm/s) demonstrated greater instability with increased surface waviness, and stronger velocity fluctuations, leading to numerous micro-vortices and increased Al-Sn heterogeneity. Velocity scale estimations, supported by experimental observations, examined the roles of vapour pressure, Marangoni effect, buoyancy, inertial, and surface tension forces in the flow. The results revealed that vapour pressure and mechanical waves dominated at high scanning speeds (shallow pools), while Marangoni forces were equally significant in deep pools at lower speeds (300 mm/s). Buoyancy was found to have minimal impact in both cases. Furthermore, the interaction between inertial and surface tension forces played a critical role in determining the degree of waviness of the pools’ surfaces. These findings offer valuable insights into melt pool dynamics during laser processing of immiscible alloys and other metallic systems using elemental powders, and provide guidance for developing high-fidelity computational fluid dynamics models.

immiscible alloys↗