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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

A mass-conserving lattice Boltzmann method with dynamic grid refinement for immiscible two-phase flows

A mass-conserving lattice Boltzmann method (LBM) for multiphase flows is presented in this paper. The proposed LBM improves a previous model (Lee and Liu, 2010 [21]) in terms of mass conservation, speed-up, and efficiency, and also extends its capabilities for implementation on non-uniform grids. The presented model consists of a phase-field lattice Boltzmann equation (LBE) for tracking the interface between different fluids and a pressure-evolution LBM for recovering the hydrodynamic properties. In addition to the mass conservation property and the simplicity of the algorithm, the advantages of the current phase-field LBE are that it is an order of magnitude faster than the previous interface tracking LBE proposed by Lee and Liu (2010) [21] and it requires less memory resources for data storage. Meanwhile, the pressure-evolution LBM is equipped with a multi-relaxation-time (MRT) collision operator to facilitate attainability of small relaxation rates thereby allowing simulation of multiphase flows at higher Reynolds numbers. Additionally, we reformulate the presented MRT-LBM on nonuniform grids within an adaptive mesh refinement (AMR) framework. Various benchmark studies such as a rising bubble and a falling drop under buoyancy, droplet splashing on a wet surface, and droplet coalescence onto a fluid interface are conducted to examine the accuracy and versatility of the proposed AMR-LBM. The proposed model is further validated by comparing the results with other LB models on uniform grids. A factor of about 20 in savings of computational resources is achieved by using the proposed AMR-LBM. As a more demanding application, the Kelvin–Helmholtz instability (KHI) of a shear-layer flow is investigated for both density-matched and density-stratified binary fluids. The KHI results of the density-matched fluids are shown to be in good agreement with the benchmark AMR results based on the sharp-interface approach. When a density contrast between the two fluids exists, a typical chaotic structure in the flow field is observed at a Reynolds number of 10000, which indicates that the proposed model is a promising tool for direct numerical simulation of two-phase flows.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Fluctuating hydrodynamics and the Rayleigh–Plateau instability

The Rayleigh–Plateau instability occurs when surface tension makes a fluid column become unstable to small perturbations. At nanometer scales, thermal fluctuations are comparable to interfacial energy densities. Consequently, at these scales, thermal fluctuations play a significant role in the dynamics of the instability. These microscopic effects have previously been investigated numerically using particle-based simulations, such as molecular dynamics (MD), and stochastic partial differential equation–based hydrodynamic models, such as stochastic lubrication theory. In this paper, we present an incompressible fluctuating hydrodynamics model with a diffuse-interface formulation for binary fluid mixtures designed for the study of stochastic interfacial phenomena. An efficient numerical algorithm is outlined and validated in numerical simulations of stable equilibrium interfaces. We present results from simulations of the Rayleigh–Plateau instability for long cylinders pinching into droplets for Ohnesorge numbers of Oh = 0.5 and 5.0. Both stochastic and perturbed deterministic simulations are analyzed and ensemble results show significant differences in the temporal evolution of the minimum radius near pinching. Short cylinders, with lengths less than their circumference, were also investigated. As previously observed in MD simulations, we find that thermal fluctuations cause these to pinch in cases where a perturbed cylinder would be stable deterministically. Finally, we show that the fluctuating hydrodynamics model can be applied to study a broader range of surface tension–driven phenomena.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Unveiling the Dynamics of KRAS4b on Lipid Model Membranes

Abstract Small GTPase proteins are ubiquitous and responsible for regulating several processes related to cell growth and differentiation. Mutations that stabilize their active state can lead to uncontrolled cell proliferation and cancer. Although these proteins are well characterized at the cellular scale, the molecular mechanisms governing their functions are still poorly understood. In addition, there is limited information about the regulatory function of the cell membrane which supports their activity. Thus, we have studied the dynamics and conformations of the farnesylated KRAS4b in various membrane model systems, ranging from binary fluid mixtures to heterogeneous raft mimics. Our approach combines long time-scale coarse-grained (CG) simulations and Markov state models to dissect the membrane-supported dynamics of KRAS4b. Our simulations reveal that protein dynamics is mainly modulated by the presence of anionic lipids and to some extent by the nucleotide state (activation) of the protein. In addition, our results suggest that both the farnesyl and the polybasic hypervariable region (HVR) are responsible for its preferential partitioning within the liquid-disordered (Ld) domains in membranes, potentially enhancing the formation of membrane-driven signaling platforms. Graphic Abstract

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Systematic Mapping of Binary Nanocrystal Superlattices: The Role of Topology in Phase Selection

The self-assembly of two sizes of spherical nanocrystals has revealed a surprisingly diverse library of structures. To date, at least 15 distinct binary nanocrystal superlattice (BNSL) structures have been identified. The stability of these binary phases cannot be fully explained using the traditional conceptual framework treating the assembly process as entropy-driven crystallization of rigid spherical particles. Such deviation from hard sphere behavior may be explained by the soft and deformable layer of ligands that envelops the nanocrystals, which contributes significantly to the overall size and shape of assembling particles. In this work, we describe a set of experiments designed to elucidate the role of the ligand corona in shaping the thermodynamics and kinetics of BNSL assembly. Using hydrocarbon-capped Au and PbS nanocrystals as a model binary system, we systematically tuned the core radius ( R ) and ligand chain length ( L ) of particles and subsequently assembled them into binary superlattices. The resulting database of binary structures enabled a detailed analysis of the role of effective nanocrystal size ratio, as well as softness expressed as L/R , in directing the assembly of binary structures. This catalog of superlattices allowed us to not only study the frequency of different phases but to also systematically measure the geometric parameters of the BNSLs. Furthermore, this analysis allowed us to evaluate new theoretical models treating the cocrystallization of deformable spheres and to formulate new hypotheses about the factors affecting the nucleation and growth of the binary superlattices. Among other insights, our results suggest that the relative abundance of the binary phases observed may be explained not only by considerations of thermodynamic stability, but also by a postulated preordering of the binary fluid into local structures with icosahedral or polytetrahedral symmetry prior to nucleation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Phase separation in antisymmetric films: A molecular dynamics study

We have used molecular dynamics (MD) simulations to study phase-separation kinetics in a binary fluid mixture (AB) confined in an antisymmetric thin film. One surface of the film (located at z = 0) attracts the A-atoms, and the other surface (located at z = D) attracts the B-atoms. We study the kinetic processes which lead to the formation of equilibrium morphologies subsequent to a deep quench below the miscibility gap. In the initial stages, one observes the formation of a layered structure, consisting of an A-rich layer followed by a B-rich layer at z = 0; and an analogous structure at z = D. This multi-layered morphology is time-dependent and propagates into the bulk, though it may break up into a laterally inhomogeneous structure at a later stage. We characterize the evolution morphologies via laterally averaged order parameter profiles; the growth laws for wetting-layer kinetics and layer-wise length scales; and the scaling properties of layer-wise correlation functions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Limitation of parallel flow in double diffusive convection: Two- and three-dimensional transitions in a horizontal porous domain

Two-dimensional (2D) and three-dimensional (3D) numerical simulations of double diffusion natural convection in an elongated enclosure filled with a binary fluid saturating a porous medium are carried out in the present work. The Boussinesq approximation is made in the formulation of the problem, and Neumann boundary conditions for temperature and concentration are adopted, respectively, on vertical and horizontal walls of the cavity. The used numerical method is based on the control volume approach, with the third order quadratic upstream interpolation scheme in approximating the advection terms. A semi implicit method algorithm is used to handle the velocity-pressure coupling. To avoid the excessively high computer time inherent to the solution of 3D natural convection problems, full approximation storage with full multigrid method is used to solve the problem. A wide range of the controlling parameters (Rayleigh-Darcy number Ra, lateral aspect ratio Ay, Lewis number Le, and the buoyancy ration N) is investigated. We clearly show that increasing the depth of the cavity (i.e., the lateral aspect ratio) has an important effect on the flow patterns. The 2D perfect parallel flows obtained for small lateral aspect ratio are drastically destabilized by increasing the cavity lateral dimension. This yields a 3D fluid motion with a much more complex flow pattern and the usually considered 2D parallel flow model cannot be applied.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Role of Inlet Boundary Conditions on Fuel-Air Mixing at Supercritical Conditions

Advanced engine design and alternative fuels present the possibility of fuel injection at purely supercritical conditions in diesel engines and gas turbines. The complex interactions that govern this phenomenon still need significant research, particularly the boundary conditions for fuel injection are critical for accurate simulation. However, the flow inside the injector itself is often omitted to reduce the computational efforts, and thus, velocity, mass flux, or total pressure is specified at the injector exit (or domain inlet), often with simplified velocity profiles and turbulence levels. This simplified inlet boundary treatment has minimal effects on results for conventional fuel injection conditions, however, the validity of this approach at supercritical conditions has not been assessed. Comprehensive real-gas and binary fluid mixing models have been implemented for computational fluid dynamics (CFD) analysis of fuel-air mixing at supercritical conditions. The model is verified using prior CFD results from the literature. The model is used to investigate the effects of the shape of axial velocity and mass fraction profiles at the inlet boundary with the goal to improve the comparison of predictions to experimental data. Results show that the boundary conditions have a significant effect on the predictions, and none of the cases match precisely with experimental data. Furthermore, the study reveals that the physical location of the inlet boundary might be difficult to infer correctly from the experiments and highlights the need for high-quality, repeatable measurements at supercritical conditions to support the development of relevant high-fidelity models for fuel-air mixing.

02 PETROLEUM↗
DOE OSTI2017

High-speed, two-dimensional synchrotron white-beam x-ray radiography of spray breakup and atomization

High-speed, two-dimensional synchrotron x-ray radiography and phase-contrast imaging are demonstrated in propulsion sprays. Measurements are performed at the 7-BM beamline at the Advanced Photon Source user facility at Argonne National Laboratory using a recently developed broadband x-ray white beam. This novel enhancement allows for high speed, high fidelity x-ray imaging for the community at large. Quantitative path-integrated liquid distributions and spatio-temporal dynamics of the sprays were imaged with a LuAG:Ce scintillator optically coupled to a high-speed CMOS camera. Images are collected with a microscope objective at frame rates of 20 kHz and with a macro lens at 120 kHz, achieving spatial resolutions of 12 μm and 65 μm, respectively. Imaging with and without potassium iodide (KI) as a contrast-enhancing agent is compared, and the effects of broadband attenuation and spatial beam characteristics are determined through modeling and experimental calibration. In addition, phase contrast is used to differentiate liquid streams with varying concentrations of KI. The experimental approach is applied to different spray conditions, including quantitative measurements of mass distribution during primary atomization and qualitative visualization of turbulent binary fluid mixing. High-speed, two-dimensional synchrotron white-beam x-ray radiography of spray breakup and atomization. Available from: https://www.researchgate.net/publication/312567827_High-speed_two-dimensional_synchrotron_white-beam_x-ray_radiography_of_spray_breakup_and_atomization [accessed Aug 31, 2017].

Halls, Benjamin R.↗
DOE OSTI2016

StimuFrac Compressibility as a Function of CO2 Molar Fraction

Compressibility values were obtained in a range of pressures at 250degC by employing a fixed volume view cell completely filled with PAA aqueous solution and injecting CO2 at constant flow rate (0.3mL/min). Pressure increase as a function of supercritical CO2 (scCO2) mass fraction in the mixture was monitored. The plot shows the apparent compressibility of Stimufrac as a function of scCO2 mass fraction obtained in a pressure range between 2100-7000 psi at 250degC. At small mass fractions of scCO2 the compressibility increases probably due to the dissolution/reaction of CO2 in aqueous PAA and reaches a maximum at mCO2/mH2O = 0.06. Then, compressibility decreases showing a linear relationship with scCO2 mass fraction due to the continuous increase in density of the binary fluid associated to the pressure increase.

15 GEOTHERMAL ENERGY↗
NASA NTRS1985

A model of flow in a closed-loop thermosyphon including the Soret effect

This theoretical study addresses the nature of convective motions in a toroidal loop of binary fluid oriented in the vertical plane and heated from below. The boundaries of the loop are impermeable, but gradients of the solute can be set up by Soret diffusion in the direction around the loop. The existence and stability of steady solutions are discussed over the Rayleigh number-Soret coefficient parameter plane. When the Soret coefficient is negative, periodic and chaotic oscillations analogous to those of thermohaline convection are predicted. When the Soret coefficient is positive, relaxation oscillations and low Rayleigh number chaotic motions are found. Both sets of phenomena are predicted to occur for realistic thermosyphon parameters.

Hart, J. E.↗
NASA NTRS1988

Traveling waves in large-aspect-ratio thermosolutal convection

Numerical simulations of two-dimensional thermosolutal convection in a long box of aspect ratio d = 16, with free but impenetrable boundaries, reveal solutions in the form of traveling, standing, and modulated waves. These nonlinear solutions are closely related to the theoretical predictions for an unbounded layer. An unexpected feature is that the traveling waves reverse their direction of propagation in an episodic manner; this is not the case for the modulated waves. The calculations are related to recent experiments on convection in binary fluid mixtures.

Deane, A. E.↗
NASA NTRS1992

Effective diffusion equation in a random velocity field

The effects are studied of assumed random velocity fields on diffusion in a binary fluid. Random velocity fields can result, for example, from the high-frequency components of residual accelerations onboard spacecraft (often called g-jitter). An effective diffusion equation is derived for an average concentration which includes spatial and temporal correlations induced by the fluctuating velocity fields assumed to be Gaussianly distributed. The resulting equation becomes nonlocal, and if correlations between different components of the velocity field exist, it is also anisotropic. The simple limiting case of short correlation times is discussed and an effective diffusivity is obtained which reflects the enhanced mixing caused by the velocity fields. The results obtained in the limit of short correlation times are valid even if the probability distribution of the velocity field is not Gaussian.

Vinals, Jorge↗
NASA NTRS1992

Propagating confined states in phase dynamics

Theoretical treatment is given to the possibility of the existence of propagating confined states in the nonlinear phase equation by generalizing stationary confined states. The nonlinear phase equation is set forth for the case of propagating patterns with long wavelengths and low-frequency modulation. A large range of parameter values is shown to exist for propagating confined states which have spatially localized regions which travel on a background with unique wavelengths. The theoretical phenomena are shown to correspond to such physical systems as spirals in Taylor instabilities, traveling waves in convective systems, and slot-convection phenomena for binary fluid mixtures.

Brand, Helmut R.↗
NASA NTRS1996

Heat Capacity Anomaly Near the Lower Critical Consolute Point of Triethylamine-Water

The heat capacity of the binary liquid mixture triethylamine-water has been measured near its lower critical consolute point using a scanning, adiabatic calorimeter. Two data runs are analyzed to provide heat capacity and enthalpy data that are fitted by equations with background terms and a critical term that includes correction to scaling. The critical exponent a was determined to be 0.107 +/- 0.006, consistent with theoretical predictions. When alpha was fixed at 0.11 to determine various amplitudes consistently, our values of A(+) and A(-) agreed with a previous heat capacity measurement, but the value of A(-) was inconsistent with values determined by density or refractive index measurements. While our value for the amplitude ratio A(+)/ A(-) = 0.56 +/- 0.02 was consistent with other recent experimental determinations in binary liquid mixtures, it was slightly larger than either theoretical predictions or recent experimental values in liquid-vapor systems. The correction to scaling amplitude ratio D(+)/D(-) = 0.5 +/- 0.1 was half of that predicted. As a result of several more precise theoretical calculations and experimental determinations, the two-scale-factor universality ratio X, which we found to be 0.019 +/- 0.003, now is consistent among experiments and theories. A new 'universal' amplitude ratio R(sup +/-)(sub Bcr) involving the amplitudes for the specific heat was tested. Our determination of R(sup +/-)(sub Bcr) = -0.5 +/- 0.1 and R(sup -)(sub Bcr) = 1.1 +/- 0.1 is smaller in magnitude than predicted and is the first such determination in a binary fluid mixture.

Flewelling, Anne C.↗
NASA NTRS1996

Coexistence Curve of Perfluoromethylcyclohexane-Isopropyl Alcohol

The coexistence curve of the binary fluid mixture perfluoromethylcyclohexane-isopropyl alcohol was determined by precisely measuring the refractive index both above and below its upper critical consolute point. Sixty-seven two-phase data points were obtained over a wide range of reduced temperatures, 10(exp -5) less than t less than 2.5 x 10(exp -1), to determine the location of the critical point: critical temperature=89.901 C, and critical composition = 62.2% by volume perfluoromethylcyclohexane. These data were analyzed to determine the critical exponent 8 close to the critical point, the amplitude B, and the anomaly in the diameter. The volume-fraction coexistence curve is found to be as symmetric as any composition like variable. Correction to scaling is investigated as well as the need for a crossover theory. A model is proposed that describes the asymptotic approach to zero of the effective exponent Beta, which allows an estimation of the temperature regime free of crossover effects.

Jacobs, D. T.↗
NASA NTRS2004

NASA Tech Briefs, May 2004

Topics include: Embedded Heaters for Joining or Separating Plastic Parts; Curing Composite Materials Using Lower-Energy Electron Beams; Aluminum-Alloy-Matrix/Alumina-Reinforcement Composites; Fibrous-Ceramic/Aerogel Composite Insulating Tiles; Urethane/Silicone Adhesives for Bonding Flexing Metal Parts; Scalable Architecture for Multihop Wireless ad Hoc Networks; Improved Thermoplastic/Iron-Particle Transformer Cores; Cooperative Lander-Surface/Aerial Microflyer Missions for Mars Exploration Dual-Frequency Airborne Scanning Rain Radar Antenna System Eight-Channel Continuous Timer Reduction of Phase Ambiguity in an Offset-QPSK Receiver Ambient-Light-Canceling Camera Using Subtraction of Frames Lightweight, Flexible, Thin, Integrated Solar-Power Packs Windows(Registered Trademark)-Based Software Models Cyclic Oxidation Behavior Software for Analyzing Sequences of Flow-Related Images Improved Ball-and-Socket Docking Mechanism Two-Stage Solenoid Ordered Nanostructures Made Using Chaperonin Polypeptides Low-Temperature Plasma Functionalization of Carbon Nanotubes Improved Cryostat for Cooling a Wide Panel Current Pulses Momentarily Enhance Thermoelectric Cooling Hand-Held Color Meters Based on Interference Filters Calculating Mass Diffusion in High-Pressure Binary Fluids Fresnel Lenses for Wide-Aperture Optical Receivers Increasing Accuracy in Computed Inviscid Boundary Conditions Higher-Order Finite Elements for Computing Thermal Radiation Radar for Monitoring Hurricanes from Geostationary Orbit Time-Transfer System for Two Orbiting Spacecraft

Source record↗
DOE OSTI2015

Thermodynamic scaling of the shear viscosity of Mie n-6 fluids and their binary mixtures

In this work, we have evaluated the applicability of the so-called thermodynamic scaling and the isomorph frame to describe the shear viscosity of Mie n-6 fluids of varying repulsive exponents (n = 8, 12, 18, 24, and 36). Furthermore, the effectiveness of the thermodynamic scaling to deal with binary mixtures of Mie n-6 fluids has been explored as well. To generate the viscosity database of these fluids, extensive non-equilibrium molecular dynamics simulations have been performed for various thermodynamic conditions. Then, a systematic approach has been used to determine the gamma exponent value (γ) characteristic of the thermodynamic scaling approach for each system. In addition, the applicability of the isomorph theory with a density dependent gamma has been confirmed in pure fluids. In both pure fluids and mixtures, it has been found that the thermodynamic scaling with a constant gamma is sufficient to correlate the viscosity data on a large range of thermodynamic conditions covering liquid and supercritical states as long as the density is not too high. Interestingly, it has been obtained that, in pure fluids, the value of γ is directly proportional to the repulsive exponent of the Mie potential. Finally, it has been found that the value of γ in mixtures can be deduced from those of the pure component using a simple logarithmic mixing rule.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗