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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Polysiloxane coatings on microspheres based on Multiphase Flow with Interface Exchange-Discrete Element Modelling

Polysiloxane coatings on yttria stabilized zirconia (YSZ) microspheres of 500 μm were simulated in a spout fluidized bed coater using Multiphase Flow with Interface Exchange-Discrete Element Modelling (MFiX-DEM). In this work, two different coater configurations were developed to study the influence of gas velocity and its distribution on particle dynamics. The presence of the Wurster tube not only enhances the distribution but also increases the overall residence time of the particles. Investigations were also carried out with different Wurster tube positions (normal, 10% and 20% lowered from its initial position). Among these, 20% lowered Wurster tube position demonstrated the most effective coating process. The effects of gas inlet pressure on the average gas velocity and the distribution of particles were analyzed. More than 97% of the particles can be retained. The derived results, including average gas velocity, particle retention percentage, and distribution of particles with gas velocity, are being used to guide the experimental work in obtaining defect-free coatings for YSZ microspheres.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Multiphase flow simulations of a moving fluidized bed regenerator in a carbon capture unit

To accelerate the commercialization and deployment of carbon capture technologies, computational fluid dynamics (CFD)-based tools may be used to model and analyze the performance of carbon capture devices. This work presents multiphase CFD-based flow simulations for the regeneration device responsible for extracting CO 2 from CO 2 -loaded sorbent particles before the particles are recycled. The use of solid particle sorbents in this design is a departure from previously reported systems, where aqueous sorbents are employed. Another new feature is the inclusion of a series of perforated plates along the regenerator height. The influence of these plates on sorbent distribution is examined for varying sorbent holdup, fluidizing gas velocity, and particle size. The residence time distribution of sorbents is also measured to classify the low regime as plug flow or well-mixed flow. The purpose of this work is to better understand the sorbent flow characteristics before reaction kinetics of CO 2 desorption can be implemented.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2021

Uncertainty quantification for Multiphase-CFD simulations of bubbly flows: a machine learning-based Bayesian approach supported by high-resolution experiments

In this paper, we developed a machine learning-based Bayesian approach to inversely quantify and reduce the uncertainties of multiphase computational fluid dynamics (MCFD) simulations for bubbly flows. The proposed approach is supported by high-resolution two-phase flow measurements, including those by double-sensor conductivity probes, high-speed imaging, and particle image velocimetry. Local distributions of key physical quantities of interest (QoIs), including the void fraction and phasic velocities, are obtained to support the Bayesian inference. In the process, the epistemic uncertainties of the closure relations are inversely quantified while the aleatory uncertainties from stochastic fluctuations of the system are evaluated based on experimental uncertainty analysis. The combined uncertainties are then propagated through the MCFD solver to obtain uncertainties of the QoIs, based on which probability-boxes are constructed for validation. The proposed approach relies on three machine learning methods: feedforward neural networks and principal component analysis for surrogate modeling, and Gaussian processes for model form uncertainty modeling. The whole process is implemented within the framework of an open-source deep learning library PyTorch with graphics processing unit (GPU) acceleration, thus ensuring the efficiency of the computation. The results demonstrate that with the support of high-resolution data, the uncertainties of MCFD simulations can be significantly reduced. The proposed approach has the potential for other applications that involve numerical models with empirical parameters.

42 ENGINEERING↗
DOE OSTI2019

Dynamics of rapidly depressurized multiphase shock tubes

Rapid depressurization is a fluid phenomenon that occurs in many industrial and natural applications. Its behaviour is often complicated by the formation, propagation and interaction of waves. In this work, we perform computer simulations of the rapid depressurization of a gas–solid mixture in a shock tube. Our problem set-up mimics previously performed experiments, which have been historically used as a laboratory surrogate for volcanic eruptions. The simulations are carried out with a discontinuous Galerkin compressible fluid solver with four-way coupled Lagrangian particle tracking capabilities. The results give an unprecedented look into the complex multiphase physics at work in this problem. Different regimes have been characterized in a regime map that highlights the key observations. While the mean flow behaviour is in good agreement with experiments, the simulations show unexpected accelerations of the particle front as it expands. Additionally, a new lifting mechanism for gas bubble (void) growth inside the gas–solid mixture is detailed.

Mechanics↗
DOE OSTI2024

Characterization of partial wetting by CMAS droplets using multiphase many-body dissipative particle dynamics and data-driven discovery based on PINNs

The molten sand that is a mixture of calcia, magnesia, alumina and silicate, known as CMAS, is characterized by its high viscosity, density and surface tension. The unique properties of CMAS make it a challenging material to deal with in high-temperature applications, requiring innovative solutions and materials to prevent its buildup and damage to critical equipment. Here, we use multiphase many-body dissipative particle dynamics simulations to study the wetting dynamics of highly viscous molten CMAS droplets. The simulations are performed in three dimensions, with varying initial droplet sizes and equilibrium contact angles. We propose a parametric ordinary differential equation (ODE) that captures the spreading radius behaviour of the CMAS droplets. The ODE parameters are then identified based on the physics-informed neural network (PINN) framework. Subsequently, the closed-form dependency of parameter values found by the PINN on the initial radii and contact angles are given using symbolic regression. Finally, we employ Bayesian PINNs (B-PINNs) to assess and quantify the uncertainty associated with the discovered parameters. In brief, this study provides insight into spreading dynamics of CMAS droplets by fusing simple parametric ODE modelling and state-of-the-art machine-learning techniques.

Mechanics↗
DOE OSTI2016

Effect of Organic Coatings, Humidity and Aerosol Acidity on Multiphase Chemistry of Isoprene Epoxydiols

Multiphase chemistry of isomeric isoprene epoxydiols (IEPOX) has been shown to be the dominant source of isoprene-derived secondary organic aerosol (SOA). Recent studies have reported particles composed of ammonium bisulfate (ABS) mixed with model organics exhibit slower rates of IEPOX uptake. In the present study, we investigate the effect of atmospherically-relevant organic coatings of α-pinene (AP) SOA on the reactive uptake of trans-β-IEPOX onto ABS particles under different conditions and coating thicknesses. Single particle mass spectrometry was used to characterize in real-time particle size, shape, density, and quantitative composition before and after reaction with IEPOX. We find that IEPOX uptake by pure sulfate particles is a volume-controlled process, which results in particles with uniform concentration of IEPOX-derived SOA across a wide range of sizes. Aerosol acidity was shown to enhance IEPOX-derived SOA formation, consistent with recent studies. The presence of water has a weaker impact on IEPOX-derived SOA yield, but significantly enhanced formation of 2-methyltetrols, consistent with offline filter analysis. In contrast, IEPOX uptake by ABS particles coated by AP-derived SOA is strongly dependent on particle size and composition. IEPOX uptake occurred only when weight fraction of AP-derived SOA dropped below 50 %, effectively limiting IEPOX uptake to larger particles.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2016

In-plane heterojunctions enable multiphasic two-dimensional (2D) MoS 2 nanosheets as efficient photocatalysts for hydrogen evolution from water reduction

Two-dimensional (2D) single-layer MoS 2 nanosheets are demonstrated as efficient photocatalysts for hydrogen evolution reaction (HER) from water reduction, thanks to specific in-plane heterojunctions constructed in the MoS 2 monolayer. These functional heterojunctions are formed among the different phases of chemically exfoliated MoS 2 monolayers: semiconducting 2H, metallic 1T, and quasi-metallic 1T' phases. The proportion of the three MoS 2 phases can be systematically controlled via thermal annealing of the nanosheets. Interestingly, a volcano relationship is observed between the photocatalytic HER activity and the annealing temperature with an optimum activity obtained after annealing at 60 °C. First-principles calculations were integrated with experimental studies to shed light on the role of the multiphases of MoS 2 and reveal that optimum photocatalytic HER activity results from the formation of the in-plane heterojunctions between 1T' MoS 2 and 2H MoS 2 . Importantly, this facilitates not only balanced light absorption and charge generation by the 2H phase, efficient charge separation at the 1T'/2H interface, but also favorable HER over the basal sites of 1T' MoS 2 . Furthermore, our work manifests how the confluence of the optical, electronic and chemical properties of 2D MoS 2 monolayers can be fully captured for efficient photocatalytic water reduction.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Predictive multiphase evolution in Al-containing high-entropy alloys

The ability to predict and understand phases in high-entropy alloys (HEAs) is still being debated, and primarily true predictive capabilities derive from the known thermodynamics of materials. The present work demonstrates that prior work using high-throughput first-principles calculations may be further utilized to provide direct insight into the temperature- and composition-dependent phase evolution in HEAs, particularly Al-containing HEAs with a strengthening multiphase microstructure. Using a simple model with parameters derived from first-principles calculations, we reproduce the major features associated with Al-containing phases, demonstrating a generalizable approach for exploring potential phase evolution where little experimental data exists. Neutron scattering, in situ microscopy, and calorimetry measurements suggest that our high-throughput Monte Carlo technique captures both qualitative and quantitative features for both intermetallic phase formation and microstructure evolution at lower temperatures. This study provides a simple approach to guide HEA development, including ordered multi-phase HEAs, which may prove valuable for structural applications.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Quantitative multiphase model for hydrothermal liquefaction of algal biomass

Here, optimized incorporation of hydrothermal liquefaction (HTL, reaction in water at elevated temperature and pressure) within an integrated biorefinery requires accurate models to predict the quantity and quality of all HTL products. Existing models primarily focus on biocrude product yields with limited consideration for biocrude quality and aqueous, gas, and biochar co-products, and have not been validated with an extensive collection of feedstocks. In this study, HTL experiments (300 °C, 30 min) were conducted using 24 different batches of microalgae feedstocks with distinctive feedstock properties, which resulted in a wide range of biocrude (21.3–54.3 dry weight basis, dw%), aqueous (4.6–31.2 dw%), gas (7.1–35.6 dw%), and biochar (1.3–35.0 dw%) yields. Based on these results, a multiphase component additivity (MCA) model was introduced to predict yields and characteristics of the HTL biocrude product and aqueous, gas, and biochar co-products, with only feedstock biochemical (lipid, protein, carbohydrate, and ash) and elemental (C/H/N) composition as model inputs. Biochemical components were determined to distribute across biocrude product/HTL co-products as follows: lipids to biocrude; proteins to biocrude > aqueous > gas; carbohydrates to gas ≈ biochar > biocrude; and ash to aqueous > biochar. Modeled quality indicators included biocrude C/H/N contents, higher heating value (HHV), and energy recovery (ER); aqueous total organic carbon (TOC) and total nitrogen (TN) contents; and biochar carbon content. The model was validated with HTL data from the literature, the potential to expand the application of this modeling framework to include waste biosolids (e.g., wastewater sludge, manure) was explored, and future research needs for industrial application were identified. Ultimately, the MCA model represents a critical step towards the integration of cultivation models with downstream HTL and biorefinery operations to enable system-level optimization, valorization of co-product streams (e.g., through catalytic hydrothermal gasification and nutrient recovery), and the navigation of tradeoffs across the value chain.

09 BIOMASS FUELS↗
DOE OSTI2025

The role of the droplet interface in controlling the multiphase oxidation of thiosulfate by ozone

Predicting reaction kinetics in aqueous microdroplets, including aerosols and cloud droplets, is challenging due to the probability that the underlying reaction mechanism can occur both at the surface and in the interior of the droplet. Additionally, few studies directly measure the surface activities of doubly charged anions, despite their prevalence in the atmosphere. Here, deep-UV second harmonic generation spectroscopy is used to probe surface affinities of the doubly charged anions thiosulfate, sulfate, and sulfite, key species in the thiosulfate ozonation reaction mechanism. Thiosulfate has an appreciable surface affinity with a measured Gibbs free energy of adsorption of -7.3 ± 2.5 kJ mol -1 in neutral solution, while sulfate and sulfite exhibit negligible surface propensity. The Gibbs free energy is combined with data from liquid flat jet ambient pressure X-ray photoelectron spectroscopy to constrain the concentration of thiosulfate at the surface in our model. Stochastic kinetic simulations leveraging these novel measurements show that the primary reaction between thiosulfate and ozone occurs at the interface and in the bulk, with the contribution of the interface decreasing from ~65% at pH 5 to ~45% at pH 13. Additionally, sulfate, the major product of thiosulfate ozonation and an important species in atmospheric processes, can be produced by two different pathways at pH 5, one with a contribution from the interface of >70% and the other occurring predominantly in the bulk (>98%). The observations in this work have implications for mining wastewater remediation, atmospheric chemistry, and understanding other complex reaction mechanisms in multiphase environments. Future interfacial or microdroplet/aerosol chemistry studies should carefully consider the role of both surface and bulk chemistry.

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

Characterizing the stretch-flangeability of hot rolled multiphase steels

Hole expansion tests are commonly used to characterize the edge stretching limit of a material. Traditionally, a conical punch is used to expand a punched hole until a through-thickness crack appears. However, many automotive stretch flanging operations involve in-plane edge stretching that is best captured with a flat punch. In this paper, hole expansion tests were carried out on two different hot-rolled multiphase steels using both flat and conical punches. The fracture mechanisms for both punch types were investigated using scanning electron microscopy (SEM)

36 MATERIALS SCIENCE↗
DOE OSTI2014

Effectiveness of organoclays as compatibilizers for multiphase polymer blends – A sustainable route for the mechanical recycling of co-mingled plastics

We prepare and characterize multiphase systems in which small amounts of recycled polymer, namely polyethylene terephtalate (PET) ground from waste bottles, are dispersed in a co-continuous blend of high-density polyethylene (HDPE) and polypropylene (PP). Some of such ternary systems are also filled with plate-like clay nanoparticles with different polarities, in order to assess their influence on the morphology and mechanical behaviour of the blends. On the basis of preliminary wettability considerations and inspections by means of scanning electron microscopy (SEM), the PET is found to preferentially locate within the PP phase. Such a positioning is desirable in order to minimize the presence of multiple interfaces, which is one of the major issues in the recycling process of co-mingles plastics. By means of SEM, dynamic-mechanical analysis and tensile tests we show that the addition of a filler with low polarity, which locates at the PET-matrix interface, has relevant implications on the structure and properties of the ternary systems, refining their morphology at the micro-scale and enhancing their high-temperature mechanical behaviour.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Non-intrusive, high-resolution, real-time, two-dimensional imaging of multiphase materials using acoustic array sensors

Two parallel multi-element ultrasonic acoustic arrays combined with sets of focal laws for acoustic signal generation and a classical tomographic inversion algorithm are used to generate real-time two-dimensional micro seismic acoustic images of multiphase materials. Proof of concept and calibration measurements were performed for single phase and two phase liquids, uniform polyvinyl chloride (PVC) plates, and aluminum cylinders imbedded in PVC plates. Measurement artefacts, arising from the limited range of viewing angles, and the compromise between data acquisition rate and image quality are discussed. The angle range of scanning and the image resolution were varied, and the effects on the quality of the reproduction of the speed of sound profiles of model solids and liquids with known geometries and compositions were analysed in detail. The best image quality results were obtained for a scanning angle range of [−35°, 35°] at a step size of 2.5° post processed to generate images on a 40 μm square grid. The data acquisition time for high quality images with a 30 mm × 40 mm view field is 10 min. Representation of two-phase solids with large differences in speed of sound between phases and where one phase is dispersed in the form of macroscopic objects (greater than 1 mm in diameter) proved to be the most difficult to image accurately. Liquid-liquid and liquid-vapor phase boundaries, in micro porous solids by contrast, were more readily defined. Displacement of air by water and water by heptane in natural porous limestone provides illustrative kinetic examples. Measurement results with these realistic cases demonstrate the feasibility of the technique to monitor in real time and on the micrometer length scale local composition and flow of organic liquids in inorganic porous media, one of many envisioned engineering applications. Improvement of data acquisition rate is an area for future collaborative study.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Using statistical learning to close two-fluid multiphase flow equations for a simple bubbly system

Direct numerical simulations of bubbly multiphase flows are utilized to find closure terms for a simple model of the average flow, using Neural Networks (NNs). The flow considered consists of several nearly spherical bubbles rising in a periodic domain where the initial vertical velocity and the average bubble density are homogeneous in two directions but non-uniform in one of the horizontal directions. After an initial transient motion the average void fraction and vertical velocity become approximately uniform. The NN is trained on a dataset from one simulation and then used to simulate the evolution of other initial conditions. As a whole, the resulting model predicts the evolution of the various initial conditions reasonably well.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Inter-phase heat transfer and energy coupling in turbulent dispersed multiphase flows

Here, the present paper addresses important fundamental issues of inter-phase heat transfer and energy coupling in turbulent dispersed multiphase flows through scaling analysis. In typical point-particle or two-fluid approaches, the fluid motion and convective heat transfer at the particle scale are not resolved and the momentum and energy coupling between fluid and particles are provided by proper closure models. By examining the kinetic energy transfer due to the coupling forces from the macroscale to microscale fluid motion, closure models are obtained for the contributions of the coupling forces to the energy coupling. Due to the inviscid origin of the added-mass force, its contribution to the microscale kinetic energy does not contribute to dissipative transfer to fluid internal energy as was done by the quasi-steady force. Time scale analysis shows that when the particle is larger than a critical diameter, the diffusive-unsteady kernel decays at a time scale that is smaller than the Kolmogorov time scale. As a result, the computationally costly Basset-like integral form of diffusive-unsteady heat transfer can be simplified to a non-integral form. Conventionally, the fluid-to-particle volumetric heat capacity ratio is used to evaluate the relative importance of the unsteady heat transfer to the energy balance of the particles. Therefore, for gas-particle flows, where the fluid-to-particle volumetric heat capacity ratio is small, unsteady heat transfer is usually ignored. However, the present scaling analysis shows that for small fluid-to-particle volumetric heat capacity ratio, the importance of the unsteady heat transfer actually depends on the ratio between the particle size and the Kolmogorov scale. Furthermore, the particle mass loading multiplied by the heat capacity ratio is usually used to estimate the importance of the thermal two-way coupling effect. Through scaling argument, improved estimates are established for the energy coupling parameters of each energy exchange mechanism between the phases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Automated Fitting of a Semi-empirical Multiphase Equation of State for Carbon

The equation of state (EOS) of carbon is important in high explosive, geophysical, and inertial confinement fusion applications. Within the semi-empirical Sesame framework, the EOS of each phase is represented by a sum of cold, vibrational, and thermal electronic Helmholtz free energy contributions. Each phase has ~5-10 independent parameters that are adjusted to reproduce single-phase data (e.g., thermal expansion, isothermal compression) as well as experimentally- and computationally- derived phase boundaries. Manual calibration of the full multiphase EOS is arduous. We present our progress in development of automated EOS parameterization based on minimization of an objective function. Here, this function encodes deviation of model EOS results from experimental/computational benchmarks. Optimization is implemented as a combination of global (particle swarm) and local optimization techniques.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Multiphase phase-field approach for solid–solid phase transformations via propagating interfacial phase in HMX

In this study, a thermodynamically consistent multiphase phase-field theory has been formulated to describe temperature-induced solid–solid phase transformations via an interfacial phase. This theory satisfies all thermodynamic equilibrium and stability conditions. It allows us to formulate the analytical solutions of the interface profile, energy, width, and velocity for each of the propagating solid–melt and solid–solid interfaces. The formation of the intermediate melt during solid–solid phase transformation has been studied hundreds of degrees below melting temperature in the HMX energetic crystal. The effect of the penalizing term in the phase-field model and two nanoscale material parameters on the appearance and degree of disordering of intermediate melt has been analyzed for the non-equilibrium interface. The developed approach is applicable to phase transitions in geological, pharmaceutical, ferroelectric, colloidal, and superhard materials where phase transformations occur via the intermediate phase.

Roy, Arunabha M. (ORCID:000000034790726X)↗
DOE OSTI2024

Calibration and validation of the foundation for a multiphase strength model for tin

In this work, the Common Model of Multi-phase Strength and Equation of State (CMMP) model was applied to tin. Specifically, calibrations of the strength-specific elements of the CMMP foundation were developed with a combination of experiments and theory, and then the model was validated experimentally. The first element of the foundation is a multi-phase analytic treatment of the melt temperature and the shear modulus for the solid phases. These models were parameterized for each phase based on ab initio calculations using the software VASP (Vienna Ab initio Simulations Package) based on density functional theory. The shear modulus model for the ambient phase was validated with ultrasonic sound speed measurements as a function of pressure and temperature. The second element of the foundation is a viscoplastic strength model for the phase, upon which strength for inaccessible higher-pressure phases can be scaled as necessary. The stress–strain response of tin was measured at strain rates of 10 -3 to 3 x 10 3 s -1 and temperatures ranging from 87 to 373 K. The Preston–Tonks–Wallace (PTW) strength model was fit to that data using Bayesian model calibration. For validation, six forward and two reverse Taylor impact experiments were performed at different velocities to measure large plastic deformation of tin at strain rates up to ⁠10 5 s -1 . The PTW model accurately predicted the deformed shapes of the cylinders, with modest discrepancies attributed to the inability of PTW to capture the effects of twinning and dynamic recrystallization. Some material in the simulations of higher velocity Taylor cylinders reached the melting temperature, thus testing the multiphase model because of the presence of a second phase, the liquid. In simulations using a traditional modeling approach, the abrupt reduction of strength upon melt resulted in poor predictions of the deformed shape and non-physical temperatures. With CMMP, the most deformed material points evolved gradually to a mixed solid–liquid but never a fully liquid state, never fully lost strength, stayed at the melt temperature as the latent heat of fusion was absorbed, and predicted the deformed shape well.

36 MATERIALS SCIENCE↗