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136 records · Page 8

All sources NASA NTRS DOE OSTI

DOE OSTI2023

A Deep Potential model for liquid–vapor equilibrium and cavitation rates of water

Computational studies of liquid water and its phase transition into vapor have traditionally been performed using classical water models. Here, we utilize the Deep Potential methodology—a machine learning approach—to study this ubiquitous phase transition, starting from the phase diagram in the liquid–vapor coexistence regime. The machine learning model is trained on ab initio energies and forces based on the SCAN density functional, which has been previously shown to reproduce solid phases and other properties of water. Here, we compute the surface tension, saturation pressure, and enthalpy of vaporization for a range of temperatures spanning from 300 to 600 K and evaluate the Deep Potential model performance against experimental results and the semiempirical TIP4P/2005 classical model. Moreover, by employing the seeding technique, we evaluate the free energy barrier and nucleation rate at negative pressures for the isotherm of 296.4 K. Further, we find that the nucleation rates obtained from the Deep Potential model deviate from those computed for the TIP4P/2005 water model due to an underestimation in the surface tension from the Deep Potential model. From analysis of the seeding simulations, we also evaluate the Tolman length for the Deep Potential water model, which is (0.091 ± 0.008) nm at 296.4 K. Finally, we identify that water molecules display a preferential orientation in the liquid–vapor interface, in which H atoms tend to point toward the vapor phase to maximize the enthalpic gain of interfacial molecules. We find that this behavior is more pronounced for planar interfaces than for the curved interfaces in bubbles. This work represents the first application of Deep Potential models to the study of liquid–vapor coexistence and water cavitation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1995

Parametric studies of stitching effectiveness for preventing substructure disbond

A methodology is desired that will allow a designer to select appropriate amounts of through-thickness reinforcement needed to meet design requirements. The goal is to use a relatively simple analysis to minimize the amount of testing that needs to be performed, and to make test results from simple configurations applicable to more general structures. Using this methodology one should be able to optimize the selection of stitching materials, the weight of the yarn, and the stitching density. The analysis approach is to treat substructure disbond as a crack propagation problem. In this approach, the stitches have little influence until a delamination begins to grow. Once the delamination reaches, or extends beyond a stitch, the stitch serves to reduce the strain-energy-release-rate (G) at the crack tip for a given applied load. The reduced G can then be compared to the unstitched materials toughness to predict the load required to further extend the crack. The current model treats the stitch as a simple spring which responds to displacements in the vertical (through-thickness) direction. In concept, this approach is similar to that proposed by other authors. Test results indicate that the model should be refined to include the shearing stiffness of the stitch. The strain-energy-release-rate calculations are performed using a code which uses interconnected higher-order plates to model built-up composite cross-sections. When plates are stacked vertically, the interfacial tractions between the plates can be computed. The plate differential equations are solved in closed-form. The code, called SUBLAM, was developed as part of this section in one dimension. Because of this limitation, rows of stitches are treated as a two-dimensional sheet. The spring stiffness of a row of stitches can be estimated from the stitch material, weight, and density. As a practical and conservative approach, we can assume that the stitch is bonded until a crack passes the stitch location. After the crack passes, it is fully bonded. A series of tests were performed to exercise this methodology and incorporated an attached flange such that the sudden change in thickness initiated a delamination. The analysis was used to estimate the materials' critical G from that of the unstitched specimens. With this data, a prediction was made for the load required to delaminate the stitched specimens. Using the methodology, design charts have been created for simplified geometries. These charts give stitch force, along with G(sub 1) and G(sub 2) as as function of the stitch spring stiffness. Using the charts, it should be possible to determine the stitch spring stiffness and strength required to reduce the G to a desired level. From these parameters, the actual stitching material, weight, and density can be computed.

Flanagan, Gerry↗

DOE OSTI2021

Dynamic Barriers to Crystallization of Calcium Barium Carbonates

Metastable carbonates play important roles in geochemistry, biomineralization and serve as model systems for nonclassical theories of nucleation and growth. Balcite (Ca 0.5 Ba 0.5 CO 3 ) is a remarkable carbonate phase that is isostructural with a high-temperature modification of calcite (CaCO 3 ), yet can be synthesized at ambient conditions. Here, we investigate crystallization pathways in the Ba-Ca-CO 3 -H 2 O system, with a focus on the transformation of amorphous calcium barium carbonate (ACBC) to balcite and subsequent decomposition into the equilibrium calcite (CaCO3) and witherite (BaCO 3 ) phases. Density functional theory calculations show that balcite is an unstable solid solution (Ca 1-x BaxCO 3 , R 3¯ m) in the range 0.17 < x < 0.5, but is accessible through the amorphous ACBC precursor for x ≲ 0.5, and predict its decomposition into calcite and witherite. We confirm this pathway experimentally but found demixing to proceed slowly and remain incomplete even after 9 months. Nucleation kinetics of balcite from ACBC was assessed using a microfluidic assay, where increasing barium content led to a surprising increase in the balcite nucleation rate, despite decreasing thermodynamic driving force. We attribute crystallization rates that dramatically accelerate with time to changes in interfacial structure and composition during coarsening of the amorphous precipitate. By carefully quantifying the thermodynamic and kinetic contributions in the multistep crystallization of a metastable carbonate, we produce insights that allow us to better interpret the formation and persistence of metastable minerals in natural and synthetic environments.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Uptake of Pb and the Formation of Mixed (Ba,Pb)SO 4 Monolayers on Barite During Cyclic Exposure to Lead-Containing Sulfuric Acid

Barite (BaSO 4 ) is a common additive in lead-acid batteries, where it acts as a nucleating agent to promote the reversible formation and dissolution of PbSO 4 during battery cycling. However, little is known about the molecular-scale mechanisms the nucleation and cyclic evolution of PbSO 4 over a battery’s lifetime. In this study, we explore the responses of a barite (001) surface to cycles of high and low lead concentrations in the presence of 100 mM sulfuric acid using in-situ atomic force microscopy and high-resolution X-ray reflectivity. Here we find that PbSO 4 epitaxial films readily nucleate on the barite surface, even from solutions that are undersaturated relative to bulk PbSO 4 . Despite this, barite (001) proves to be an ineffective nucleator of bulk PbSO 4 , as multilayer growth is suppressed even in highly supersaturated solutions. Instead, we find evidence that Pb 2+ ions can directly exchange with Ba 2+ to create mixed (Ba,Pb)SO 4 surfaces. These chemically mixed surfaces do not host PbSO4 monolayers as readily as pristine barite, and the original reactivity is not regained until a fresh surface is reestablished by aggressive etching. Our results can be partly explained by traditional models of Stranski-Krastanov (S-K) growth, in which monolayer films are stabilized by a reduction in surface energy, but multilayer growth is inhibited by epitaxial strain. Complementary density functional theory calculations confirmed the basic energetic-terms of traditional S-K models, but also showed evidence form more complex, thickness-dependent, energetics than would be predicted from the S-K models. The experimental results can be better understood by extending the S-K model to consider the formation of mixed surfaces and films, which can have reduced strain and interfacial energies relative to pure films, while also being stabilized by entropy of mixing. These insights into non-stoichiometric heteroepitaxy will enable better predictions of how barite affects PbSO 4 nucleation in battery environments.

25 ENERGY STORAGE↗

DOE OSTI2024

Flow reversal benchmark of a one-sided heated narrow rectangular channel with CATHARE and RELAP5

Flow reversal in narrow coolant channels can be a crucial phenomenon for the safety of research reactors with a downward nominal flow direction. During a loss of forced flow accident, the downward flow stagnates briefly before transitioning into an upward natural circulation flow. The fuel may be damaged if dryout occurs and threshold fuel and/or cladding temperatures are exceeded. A comprehensive study is provided for flow reversal in narrow rectangular channels by examining experimental data and conducting software model analyses. The literature on flow reversal was reviewed, and selected experimental datasets were used to benchmark against CATHARE and RELAP5 models and also compare the code calculations with each other. The experimental data comes from flow reversal tests conducted with a narrow rectangular channel with one-sided heating. The results were compared with experimental data for successful flow reversal tests and predicted dryout power for dryout conditions. Also, the study examined the effects of the pump coastdown period, inlet liquid temperature, system pressure, and localized pressure drops. The experimental results showed that shorter coastdown periods, reduced pressure drops, and lower coolant inlet temperatures increased the dryout power. However, the system pressure did not noticeably affect the results. The simulation results showed that both CATHARE and RELAP5 agreed with experimental data, capturing the trends of the experimental results. Slight differences between each code calculation, as well as the predicted and measured dryout powers, were attributed to experimental uncertainties and the modeling of physical phenomena such as wall nucleation, interfacial heat transfer, drag coefficients, and critical heat flux. Overall, this study provides an understanding of flow reversal and the prediction capabilities of thermal-hydraulics software models. In conclusion, a future study of the flow reversal benchmark of a narrow rectangular channel with two-sided heating may provide additional valuable insights.

CATHARE↗

DOE OSTI2022

Particle-based hematite crystallization is invariant to initial particle morphology

Significance Many crystallization processes occurring in nature produce highly ordered hierarchical architectures. Their formation cannot be explained using classical models of monomer-by-monomer growth. One of the possible pathways involves crystallization through the attachment of oriented nanocrystals. Thus, it requires detailed understanding of the mechanism of particle dynamics that leads to their precise crystallographic alignment along specific faces. In this study, we discover a particle-morphology–independent oriented attachment mechanism for hematite nanocrystals. Independent of crystal morphology, particles always align along the [001] direction driven by aligning interactions between (001) faces and repulsive interactions between other pairs of hematite faces. These results highlight that strong face specificity along one crystallographic direction can render oriented attachment to be independent of initial particle morphology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Water–Hydrocarbon Interactions in Anionic Pyrene Monohydrate

Interactions between water and polycyclic aromatic hydrocarbons are essential in many aspects of chemistry, from interstellar and atmospheric processes to interfacial hydrophobicity and wetting phenomena. Despite their growing importance, the intermolecular potentials of the water-hydrocarbon interactions are underdeveloped compared to water-water potentials, and there are similarly few experimental probes that are sensitive to the details of the water-hydrocarbon potential. We present a combined experimental and computational study of anionic pyrene monohydrate, one of the simplest water/hydrocarbon clusters. The action spectrum in the OH region of the mass-selected cluster ion provides a rigorous benchmark for intermolecular potentials and computational methodologies. We identify missing intermolecular interactions and shortcomings in conventional dynamics calculations by comparing experimental data to density functional theory and classical molecular dynamics calculations. Kinetic trapping is prevalent, even for one water molecule and one pyrene molecule, leading to slow equilibration in conventional molecular dynamics calculations, even on nanosecond timescales and at low temperatures (50 K). At constant energy, temperature fluctuations for the pair of molecules are substantial. Immersing the system in a bath of soft spheres and employing parallel tempering alleviates kinetic trapping and dampens temperature fluctuations, bringing the system closer to the thermodynamic limit. With such augmented sampling, a simple, flexible water model reproduces the linewidth and the asymmetric broadening of the symmetric OH stretching mode, which we assign to spectral diffusion. In the OH stretching region, dynamics calculations predict a more intense antisymmetric peak than experiments observe but do not predict the bimodal split symmetric peak that the experiments show. Furthermore, our work suggests that electronic polarization, missing in the empirical force field, is responsible for the first discrepancy and that quantum nuclear effects, captured neither in density functional theory nor in classical dynamics, may be responsible for the second.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2003

Transient Interfacial Phenomena in Miscible Polymer Systems (TIPMPS)

Almost one hundred years ago Korteweg published a theory of how stresses could be induced in miscible fluids by concentration gradients, causing phenomena that would appear to be the same as with immiscible fluids. Miscible fluids could manifest a transient or effective interfacial tension (EIT). To this day, there has been no definitive experiment to confirm Korteweg's model but numerous fascinating and suggestive experiments have been reported. The goal of TIPMPS is to answer the question: Can concentration and temperature gradients in miscible materials induce stresses that cause convection? Many polymer processes involving miscible monomer and polymer systems could be affected by fluid flow and so this work could help understand miscible polymer processing, not only in microgravity, but also on earth. Demonstrating the existence of this phenomenon in miscible fluids will open up a new area of study for materials science. The science objectives of TIPMPS are: (1) Determine if convection can be induced by variation of the width of a miscible interface; (2) Determine if convection can be induced by variation of temperature along a miscible interface; (3) Determine if convection can be induced by variation of conversion along a miscible interface An interface between two miscible fluids can best be created via a spatially-selective photopolymerization of dodecyl acrylate with a photoinitiator, which allows the creation of precise and accurate concentration gradients between polymer and monomer. Optical techniques will be used to measure the refractive index variation caused by the resultant temperature and concentration fields. The viscosity of the polymer will be measured from the increase in the fluorescence of pyrene. Because the large concentration and temperature gradients cause buoyancy-driven convection that prevents the observation of the predicted flows, the experiment must be done in microgravity. In this report, we will consider our efforts to estimate the square gradient parameter, k, and our use of the estimates in modeling of the planned TIPMPS experiments. We developed a model consisting of the heat and diffusion equations with convective terms and of the Navier-Stokes equations with an additional volume force written in the form of the Korteweg stresses arising from nonlocal interaction in the fluid. The fluid's viscosity dependence on polymer conversion and temperature was taken from measurements of poly(dodecyl acrylate). Numerical modeling demonstrated that significant flows would arise for conditions corresponding to the planned experiments.

Pojman, John A.↗

NASA NTRS1999

Dynamic Nucleation of Supercooled Melts and Measurement of the Surface Tension and Viscosity

We investigate the phenomenon of acoustic pressure-induced nucleation by using a novel approach involving the large amplitude resonant radial oscillations and collapse of a single bubble intentionally injected into a supercooled liquid. Using a combination of previously developed and proven techniques, the bubble is suspended in a fluid host by an ultrasonic field which supplies both the levitation capability as well as the forcing of the radial oscillations. We observe the effects of an increase in pressure (due to bubble collapse) in a region no larger than 100 microns within the supercooled melt to rigorously probe the hypothesis of pressure-induced nucleation of the solid phase. The use of single bubbles operating in narrow temporal and spatial scales will allow the direct and unambiguous correlation between the origin and location of the generation of the disturbance and the location and timing of the nucleation event. In a companion research effort, we are developing novel techniques for the non-contact measurements of the surface tension and viscosity of highly viscous supercooled liquids. Currently used non-invasive methods of surface tension measurement for the case of undercooled liquids generally rely of the quantitative determination of the resonance frequencies of drop shape oscillations, of the dynamics of surface capillary waves, or of the velocity of streaming flows. These methods become quickly ineffective when the liquid viscosity rises to a significant value. An alternate and accurate method which would be applicable to liquids of significant viscosity is therefore needed. We plan to develop such a capability by measuring the equilibrium shape of levitated undercooled melt droplets as they undergo solid-body rotation. The experimental measurement of the characteristic point of transition (bifurcation point) between axisymmetric and two-lobed shapes will be used to calculate the surface tension of the liquid. Such an approach has already been validated through the experimental verification of numerical modeling results. The experimental approach involves levitation, melting, and solidification of undercooled droplets using a hybrid ultrasonic-electrostatic technique in both a gaseous as well as a vacuum environment. A shape relaxation method will be investigated in order to derive a reliable method to measure the viscosity of undercooled melts. The analysis of the monotonic relaxation to equilibrium shape of a drastically deformed and super-critically damped free drop has been used to derive interfacial tension of immiscible liquid combinations where one of the component has high viscosity. A standard approach uses the initial elongation of a droplet through shear flows, but an equivalent method could involve the initial deformation of a drop levitated in a gas by ultrasonic radiation pressure, electric stresses, or even solid body rotation. The dynamic behavior of the free drop relaxing back to equilibrium shape will be modeled, and its characteristic time dependence should provide a quantitative means to evaluate the liquid viscosity.

Trinh, E. H.↗

DOE OSTI2024

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↗