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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Development of machine learning framework for interface force closures based on bubble tracking data

Interfacial force closures in the two-fluid model play a critical role for the predictive capabilities of void fraction distribution. However, the practices of interfacial force modeling have long been challenged by the inherent physical complexity of the two-phase flows. The rapidly expanding computational capabilities in the recent years have made high-fidelity data from the interface-captured direct numerical simulation become more available, and hence potential for data-driven interfacial force modeling has prevailed. In this work, we established a data-driven modeling framework integrated to the HZDR multiphase Eulerian-Eulerian framework for computational fluid dynamics simulations. The data-driven framework is verified in a benchmark problem, where a feedforward neural network managed to capture the non-linear mapping between bubble Reynolds number and drag coefficient and reproduce the void distribution resulting from the baseline model in the test case. The second focus is on utilizing the bubble tracking data set to form a closure for the bubble drag in the turbulent bubbly flow, in which the drag coefficient is set to be correlated with the bubble Reynolds number and the Eötvös number. Pseudo-steady state filtering in the Frenet Frame was carried out to obtain the drag coefficient from the turbulent bubbly flow data. The performance of the data-driven drag model is also examined through a case study, where improvement of model’s prediction near-wall is regarded necessary. In conclusion, discussion and further plans of investigation are provided.

42 ENGINEERING↗
DOE OSTI2024

Bespoke Liquid/Liquid Interfaces (Final Technical Report)

The goal of DE-SC0001815 was to advance the basic science of liquid:liquid interface formation, to develop a deeper understanding of the mechanisms of phase separation and the essential relationships between solution composition, organization and dynamics that underlie the kinetic regime of solvent extraction. This included learning how interfacial organization and dynamics alters the properties of the primary coordination sphere of ions and the free energy of transport of ions complexes across a phase boundary. We relied primarily upon classical molecular dynamics studies to determine the equilibrium ensembles of these complex systems, but also utilized ab-initio MD and cluster-based density functional theory (DFT) calculations when more detailed investigation of the electronic structure was needed. We continued development of graph-theory based analyses to elucidate hierarchical correlations and expanded into geometric topology methods to quantify the collectively organized structures that can organize at a liquid/liquid interface during solute transport. One of the main conclusions was from the observation of two distinct mechanisms for solute transport - those that derive from amplifications of interfacial heterogeneity and surface roughness, and those wherein surface roughness has been dampened and instead collectively organized macrostructures work to bring solutes into the organic phase. It was our aim to create a concrete chemical model of the underlying driving forces behind interfacial primary and secondary structure formation and to map out the energetic features of solute transport so that tailored liquid/liquid can be developed that have characteristic kinetic features associated with mass transport.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Uncertainty Quantification for Multiphase Computational Fluid Dynamics Closure Relations with a Physics-Informed Bayesian Approach

Multiphase Computational Fluid Dynamics (MCFD) based on the two-fluid model is considered a promising tool to model complex two-phase flow systems. MCFD simulation can predict local flow features without resolving interfacial information. As a result, the MCFD solver relies on closure relations to describe the interaction between the two phases. Those empirical or semi-mechanistic closure relations constitute a major source of uncertainty for MCFD predictions. In this paper, we leverage a physics-informed uncertainty quantification (UQ) approach to inversely quantify the closure relations’ model form uncertainty in a physically consistent manner. This proposed approach considers the model form uncertainty terms as stochastic fields that are additive to the closure relation outputs. Combining dimensionality reduction and Gaussian processes, the posterior distribution of the stochastic fields can be effectively quantified within the Bayesian framework with the support of experimental measurements. As this UQ approach is fully integrated into the MCFD solving process, the physical constraints of the system can be naturally preserved in the UQ results. Here, in a case study of adiabatic bubbly flow, we demonstrate that this UQ approach can quantify the model form uncertainty of the MCFD interfacial force closure relations, thus effectively improving the simulation results with relatively sparse data support.

42 ENGINEERING↗
DOE OSTI2025

Structure and Dynamics of CO 2 at the Air–Water Interface from Classical and Neural Network Potentials

The accurate description of the structure and dynamics of CO 2 at the instantaneous air–water interface, along with the effects of surface fluctuations on the CO 2 -transport processes, is essential for the development of negative emission technologies aimed at minimizing climate change. In this study, we performed molecular dynamics simulations of CO 2 at the air–water interface using neural network potentials (NNPs) trained on ab initio data generated through density-functional-theory-based molecular dynamics simulations. We compared these results with classical force fields to assess their performance in modeling interfacial CO 2 behavior. Our findings revealed that the asymmetric interactions, coupled with thermal surface fluctuations at the air–water interface, significantly influence CO 2 transport into the aqueous phase. The simulations demonstrate that classical force fields underestimate both the free energy of CO 2 transport and the strength of its interactions at the interface compared with the neural network potentials. In conclusion, the free energy and the interfacial dynamics of CO 2 are primarily influenced by the distribution of water within the instantaneous interfacial water layer, responsible for creating an asymmetric intermolecular interaction environment within the interfacial region.

Ab initio molecular dynamics↗
NASA NTRS2002

Analysis of Carbon Nanotube Pull-out from a Polymer Matrix

Molecular dynamics (MD) simulations of carbon nanotube (NT) pull-out from a polymer matrix are carried out. As the NT pull-out develops in the simulation, variations in the displacement and velocities of the NT are monitored. The existence of a carbon-ring-based period in NT sliding during pull-out is identified. Linear trends in the NT velocity-force relation are observed and used to estimate an effective viscosity coefficient for interfacial sliding at the NT/polymer interface. As a result, the entire process of NT pull-out is characterized by an interfacial friction model that is based on a critical pull-out force, and an analog of Newton's friction law used to describe the NT/polymer interfacial sliding.

Frankland, S. J. V.↗
NASA NTRS2002

Investigation of Body Force Effects on Flow Boiling Critical Heat Flux

The bubble coalescence and interfacial instabilities that are important to modeling critical heat flux (CHF) in reduced-gravity systems can be sensitive to even minute body forces. Understanding these complex phenomena is vital to the design and safe implementation of two-phase thermal management loops proposed for space and planetary-based thermal systems. While reduced gravity conditions cannot be accurately simulated in 1g ground-based experiments, such experiments can help isolate the effects of the various forces (body force, surface tension force and inertia) which influence flow boiling CHF. In this project, the effects of the component of body force perpendicular to a heated wall were examined by conducting 1g flow boiling experiments at different orientations. FC-72 liquid was boiled along one wall of a transparent rectangular flow channel that permitted photographic study of the vapor-liquid interface at conditions approaching CHF. High-speed video imaging was employed to capture dominant CHF mechanisms. Six different CHF regimes were identified: Wavy Vapor Layer, Pool Boiling, Stratification, Vapor Counterflow, Vapor Stagnation, and Separated Concurrent Vapor Flow. CHF showed great sensitivity to orientation for flow velocities below 0.2 m/s, where very small CHF values where measured, especially with downflow and downward-facing heated wall orientations. High flow velocities dampened the effects of orientation considerably. Figure I shows representative images for the different CHF regimes. The Wavy Vapor Layer regime was dominant for all high velocities and most orientations, while all other regimes were encountered at low velocities, in the downflow and/or downward-facing heated wall orientations. The Interfacial Lift-off model was modified to predict the effects of orientation on CHF for the dominant Wavy Vapor Layer regime. The photographic study captured a fairly continuous wavy vapor layer travelling along the heated wall while permitting liquid contact only in wetting fronts, located in the troughs of the interfacial waves. CHF commenced when wetting fronts near the outlet were lifted off the wall. The Interfacial Lift-off model is shown to be an effective tool for predicting the effects of body force on CHF at high velocities.

Zhang, Hui↗
DOE OSTI2026

Mapping Interfacial Solution Forces that Drive Fluorescent Nanoparticle Incorporation into Crystals

Interfacial solution structure governs processes ranging from catalytic and electrochemical reactions to particle aggregation and crystallization. Here, we design bio-inspired nanocomposites by mapping interfacial forces and controlling nanoparticle incorporation during crystal growth. Our analytical model contains measured kinetic barriers for surface approaches and equilibrium binding constants with the crystal surface. We validate this model using fluorescent silica nanoparticles and calcite. Our results show that surface chemistry dictates incorporation pathways: methoxy groups are least favorable, hydroxyls reduce kinetic barriers by interacting favorably with hydration layers, carboxylates bind strongly but must overcome a kinetic barrier, and amines outperform all kinetically and thermodynamically. This framework resolves the interplay between interfacial solution structures, particle forces and dynamics, and growth kinetics, enabling predicative control of nanocomposite formation and multiplexed mixed-particle systems.

Zhang, Mingyi [Pacific Northwest National Laborato↗
NASA NTRS2014

CVB: the Constrained Vapor Bubble Capillary Experiment on the International Space Station MARANGONI FLOW REGION

The Constrained Vapor Bubble (CVB) is a wickless, grooved heat pipe and we report on a full- scale fluids experiment flown on the International Space Station (ISS). The CVB system consists of a relatively simple setup a quartz cuvette with sharp corners partially filled with either pentane or an ideal mixture of pentane and isohexane as the working fluids. Along with temperature and pressure measurements, the two-dimensional thickness profile of the menisci formed at the corners of the quartz cuvette was determined using the Light Microscopy Module (LMM). Even with the large, millimeter dimensions of the CVB, interfacial forces dominate in these exceedingly small Bond Number systems. The experiments were carried out at various power inputs. Although conceptually simple, the transport processes were found to be very complex with many different regions. At the heated end of the CVB, due to a high temperature gradient, we observed Marangoni flow at some power inputs. This region from the heated end to the central drop region is defined as a Marangoni dominated region. We present a simple analysis based on interfacial phenomena using only measurements from the ISS experiments that lead to a predictive equation for the thickness of the film near the heated end of the CVB. The average pressure gradient for flow in the film is assumed due to the measured capillary pressure at the two ends of the liquid film and that the pressure stress gradient due to cohesion self adjusts to a constant value over a distance L. The boundary conditions are the no slip condition at the wall interface and an interfacial shear stress at the liquid- vapor interface due to the Marangoni stress, which is due to the high temperature gradient. Although the heated end is extremely complex, since it includes three- dimensional variations in radiation, conduction, evaporation, condensation, fluid flow and interfacial forces, we find that using the above simplifying assumptions, a simple successful model can be developed.

heat pipes↗
DOE OSTI2026

Validated Reactive Force Field Quantifies MXene Interfacial Properties, Mechanics, and Thermal Transport

MXenes combine rich surface chemistry, mechanical strength, and high conductivity for a multitude of emerging applications. Predictive modeling supports accelerated materials designs and has been limited by the absence of validated and transferable force fields. Here, we introduce an interpretable, reactive INTERFACE force field (IFF and IFF-R) for Ti 3 C 2 T x MXenes that is trained based on chemical knowledge and achieves quantitative agreement with experiments across lattice parameters (<0.5%), density (<0.2%), liquid contact angles, Raman spectra, and the in-plane elastic modulus (∼320 GPa). The models cover surface terminations from hydroxyl (−OH) to fluorine (−F) groups and are extensible to other chemistries. We introduce pH-resolved surface chemistry and identify dopamine adsorption mechanisms at MXene–aqueous interfaces supported by QCM-D and UV–Vis experiments. The data reveal coplanar and perpendicular binding modes and concentration-dependent multilayer assembly. We predict previously inaccessible properties, including termination-dependent cleavage energies, interlayer shear moduli and dynamic shear failure, nanoindentation and brittle fracture, anisotropic in-plane and out-of-plane thermal conductivities, including the role of defects. Agreement with available experimental data is consistently close and exceeds DFT accuracy across the benchmark properties examined. The IFF/IFF-R model is compatible with CHARMM, AMBER, OPLS, and CVFF force fields for simulations of MXenes with diverse surface terminations, electrolyte interfaces, biointerfaces, and polymer composites without additional parameters. Parameter sets, 3D models, and analysis scripts are provided for community use. The validated, reactive, and transferable IFF framework facilitates predictive design of MXene-based films, membranes, sensing interfaces, and composites.

MXene↗
DOE OSTI2025

Model form and sensitivity analysis of CALPHAD-based nucleation models in b-stabilized Ti alloys

Accurate prediction of α-phase nucleation and growth in β-stabilized titanium alloys is crucial for designing heat treatments to optimize mechanical properties in additively manufactured lightweight components. Ideally, predictions of nucleation and growth would incorporate both top-down observations of past experimental heat treatments and bottom-up modeling of phase transformations; however, the appropriate method of combining these information sources is not self-evident. Combining top-down and bottom-up information requires a unified form of model that can connect between spatiotemporal scales, as well as sets of fitting parameters that can be identified by each data source. The selection of which parameters to fit to which data source can be made based on expert opinion, or by performing a sensitivity analysis. In solid-solid nucleation, direct observation of the nucleation and growth process is challenging. Most data on the heat treatment-controlled phase transformations are not in-situ. To predict the process and outcome of the nucleation, growth and coarsening of precipitates, theoretical models of the nucleation pathway are used to bridge the gap. Many sources of uncertainty affect the modeling of this nucleation process. It can be influenced by small variations in the thermomechanical processing history, chemical composition, and initial microstructure. If molecular dynamics (MD) simulations are used to determine thermodynamic quantities and inform CALPHAD modeling, additional uncertainty can be introduced and accounted for using Bayesian methods. Top-down uncertainties require additional steps to quantify. The influence of nucleation model form on the sensitivity of predictions to input parameters and physical conditions is the focus of this study. Classical nucleation theory (CNT) allows modeling to formulate the nucleation as homogeneous or, more commonly, heterogeneous. Non-classical nucleation models are also increasingly explored as a means of reconciling top-down and bottom-up data. In this study, the sensitivity of the intragranular nucleation of α in a β-annealed, slow-cooled aging (BASCA) heat treatment of β-stabilized Ti5553 alloy is explored using CNT and both heterogeneous and homogeneous assumptions. The Kampmann-Wagner Numerical model of precipitate nucleation and growth is employed. Using open-source tools (pyCalphad and thermodynamic modeling of TiMo as a surrogate system, a sensitivity analysis is performed to measure variations in key parameters, including chemical driving force, interfacial energy, and diffusivity, as they relate to predictions of precipitate number density. The inclusion of top-down and bottom-up data in selection of nucleation model form is discussed.

Rodriguez Negron, A. M.↗
NASA NTRS1987

Initial investigations into the damping characteristics of wire rope vibration isolators

Passive dampers composed of coils of multi-strand wire rope are investigated. Analytical results range from those produced by complex NASTRAN models to those of a Coulomb damping model with variable friction force. The latter agrees well with experiment. The Coulomb model is also utilized to generate hysteresis loops. Various other models related to early experimental investigations are described. Significant closed-form static solutions for physical properties of single-and multi-strand wire ropes are developed for certain specific geometries and loading conditions. NASTRAN models concentrate on model generation and mode shapes of 2-strand and 7-strand straight wire ropes with interfacial forces.

Cutchins, M. A.↗
NASA NTRS1994

Modeling of delamination damage evolution in laminated composites subjected to low velocity impact

This study examines the delamination evolution, under quasi-static conditions, of laminated polymeric composites with mechanically nonlinear resin rich interfaces. The constitutive behavior of the interface is represented by two models developed by Needleman and Tvegaard. These models assumed that the interfacial tractions, a function of only the interfacial displacement, will behave similarly to the interatomic forces generated during the interatomic seperation. The interface material's parameters control the load at which the delamination growth initiates and the final delamination size. A wide range of damage accumulation responses have been obtained by varying the model parameters. These results show that Tvergaard's model has been found to be better suited of the two models in predicting damage evolution for the configurations examined.

Lo, David C.↗
NASA NTRS1983

A coupled ice-ocean model of upwelling in the marginal ice zone

A dynamical coupled ice-ocean numerical model for the marginal ice zone (MIZ) is suggested and used to study upwelling dynamics in the MIZ. The nonlinear sea ice model has a variable ice concentration and includes internal ice stress. The model is forced by stresses on the air/ocean and air/ice surfaces. The main coupling between the ice and the ocean is in the form of an interfacial stress on the ice/ocean interface. The ocean model is a linear reduced gravity model. The wind stress exerted by the atmosphere on the ocean is proportional to the fraction of open water, while the interfacial stress ice/ocean is proportional to the concentration of ice. A new mechanism for ice edge upwelling is suggested based on a geostrophic equilibrium solution for the sea ice medium. The upwelling reported in previous models invoking a stationary ice cover is shown to be replaced by a weak downwelling due to the ice motion. Most of the upwelling dynamics can be understood by analysis of the divergence of the across ice edge upper ocean transport. On the basis of numerical model, an analytical model is suggested that reproduces most of the upwelling dynamics of the more complex numerical model.

Roed, L. P.↗
NASA NTRS1993

An augmented Young-Laplace model of an evaporating meniscus in a micro-channel with high heat flux

High flux evaporations from a steady meniscus formed in a 2 micron channel is modeled using the augmented Young-Laplace equation. The heat flux is found to be a function of the long range van der Waals dispersion force which represents interfacial conditions between heptane and various substrates. Heat fluxes of (1.3-1.6) x 10(exp 6) W/m(exp 2) based on the width of the channel are obtained for heptane completely wetting the substrate at 100 C. Small channels are used to obtain these large fluxes. Even though the real contact angle is 0 deg, the apparent contact angle is found to vary between 24.8 deg and 25.6 deg. The apparent contact angle, which represents viscous losses near the contact line, has a large effect on the heat flow rate because of its effect on capillary suction and the area of the meniscus. The interfacial heat flux is modeled using kinetic theory for the evaporation rate. The superheated state depends on the temperature and the pressure of the liquid phase. The liquid pressure differs from the pressure of the vapor phase due to capillarity and long range van der Waals dispersion forces which are relevant in the ultra think film formed at the leading edge of the meniscus. Important pressure gradients in the thin film cause a substantial apparent contact angle for a complete wetting system. The temperature of the liquid is related to the evaporation rate and to the substrate temperature through the steady heat conduction equation. Conduction in the liquid phase is calculated using finite element analysis except in the vicinity of the thin film. A lubrication theory solution for the thin film is combined with the finite element analysis by the method of matched asymptotic expansions.

Wayner, P. C., Jr.↗
DOE OSTI2026

Deriving effective electrode–ion interactions from free-energy profiles at electrochemical interfaces

Understanding ion adsorption at electrified metal–electrolyte interfaces is essential for accurate modeling of electrochemical systems. Here, in this study, we systematically investigate the free energy profiles of Na + , Cl − , and F − ions at the Au(111)–water interface using enhanced sampling molecular dynamics with both classical force fields and machine-learned interatomic potentials (MLIPs). Our classical metadynamics results reveal a strong dependence of predicted ion adsorption on the Lennard-Jones parameters, highlighting that—without due care—standard mixing rules can lead to qualitatively incorrect descriptions of ion–metal interactions. We present a systematic methodology for tuning the cross term LJ parameters to control adsorption energetics in agreement with more accurate models. As a surrogate for an ab initio model, we employed the recently released Universal Models for Atoms MLIP, which validates classical trends and displays strong specific adsorption for chloride, weak adsorption for fluoride, and no specific adsorption for sodium, in agreement with experimental and theoretical expectations. By integrating molecular-level adsorption free energies into continuum models of the electric double layer, we show that specific ion adsorption substantially alters the interfacial ion population, the potential of zero charge, and the differential capacitance of the system. Our results underscore the critical importance of force field parameterization and advanced interatomic potentials for the predictive modeling of ion-specific effects at electrified interfaces and provide a robust framework for bridging molecular simulations and continuum electrochemical models.

Roncoroni, Fabrice [Lawrence Berkeley National Lab↗
NASA NTRS2015

Modeling of Non-Isothermal Cryogenic Fluid Sloshing

A computational fluid dynamic model was used to simulate the thermal destratification in an upright self-pressurized cryostat approximately half-filled with liquid nitrogen and subjected to forced sinusoidal lateral shaking. A full three-dimensional computational grid was used to model the tank dynamics, fluid flow and thermodynamics using the ANSYS Fluent code. A non-inertial grid was used which required the addition of momentum and energy source terms to account for the inertial forces, energy transfer and wall reaction forces produced by the shaken tank. The kinetics-based Schrage mass transfer model provided the interfacial mass transfer due to evaporation and condensation at the sloshing interface. The dynamic behavior of the sloshing interface, its amplitude and transition to different wave modes, provided insight into the fluid process at the interface. The tank pressure evolution and temperature profiles compared relatively well with the shaken cryostat experimental test data provided by the Centre National D'Etudes Spatiales.

Cryogenics↗
NASA NTRS1988

Vacillations in a coupled ocean-atmosphere model

Results are presented from a 35-year integration of a coupled ocean-atmosphere model. Both ocean and atmosphere are two-level, nonlinear primitive equation models. The global atmospheric model is forced by a steady, zonally symmetric Newtonian heating. The ocean model is solved in a rectangular tropical basin. Heat fluxes between ocean and atmosphere are linear in air-sea temperature differences, and the interfacial stress is proportional to lower-level atmospheric winds. The coupled models produce ENSO-like variability on time scales of 3 to 5 years. Since there is no external time-dependent forcing, these are self-sustained vacillations of the nonlinear system. It is argued that the energetics of the vacillations is that of unstable coupled modes and that the time scale is crucially dependent on the effects of ocean waves propagating in a closed basin.

Schopf, Paul S.↗
DOE OSTI2022

Relation between interfacial shear and friction force in 2D materials

Understanding the interfacial properties between an atomic layer and its substrate is of key interest at both the fundamental and technological levels. From Fermi level pinning to strain engineering and superlubricity, the interaction between a single atomic layer and its substrate governs electronic, mechanical and chemical properties. Here, we measure the hardly accessible interfacial transverse shear modulus of an atomic layer on a substrate. By performing measurements on bulk graphite, and on epitaxial graphene films on SiC with different stacking orders and twisting, as well as in the presence of intercalated hydrogen, we find that the interfacial transverse shear modulus is critically controlled by the stacking order and the atomic layer–substrate interaction. Importantly, we demonstrate that this modulus is a pivotal measurable property to control and predict sliding friction in supported two-dimensional materials. The experiments demonstrate a reciprocal relationship between friction force per unit contact area and interfacial shear modulus. As a result, the same relationship emerges from simulations with simple friction models, where the atomic layer– substrate interaction controls the shear stiffness and therefore the resulting friction dissipation.

36 MATERIALS SCIENCE↗