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At least 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Diffusion-to-Imbibition Transition in Water Sorption in Nanoporous Media: Theoretical Studies

The ability to predict multiphase fluid transport in nanoporous rocks such as shales is critical for many geoscience applications, for example unconventional hydrocarbon production, geologic carbon sequestration, and nuclear waste disposal. When the pore sizes approach nanoscales, the impact of the molecular interaction forces between fluids and solids becomes increasingly important. These forces can alter macroscopic fluid phase behavior and control transport. Recent experimental studies have shown that capillary condensation and subsequent imbibition of liquid water can occur in hydrophilic nanoporous media even if the vapor phase is at a critical relative humidity (rhcrit) well below vapor saturation. This study presents a theoretical investigation of the processes controlling adsorption, capillary condensation and imbibition in nanoporous media, using the square-gradient classical density functional theory. The proposed theoretical model explicitly includes the relevant interaction forces among fluids and solids in macroscopic porous media. Application of the model to a relative-humidity-controlled water adsorption experiment is presented to demonstrate the impact of water-pore wall attractive forces on multiphase water behavior in a hydrophilic silicon nanoporous medium. Here, the model represents well the measured time-dependent evolution of the water imbibition front inside the nanoporous medium and also explains the diffusion-like water transport regimes observed at rh < rh crit and the imbibition-like flow regimes observed at rh > rh crit . The study furthermore gives an insight on hysteresis phenomenon in adsorption and desorption isotherms.

58 GEOSCIENCES↗
DOE OSTI2020

A Novel Relative Permeability Model for Gas and Water Flow in Hydrate-Bearing Sediments With Laboratory and Field-Scale Application

In a producing gas hydrate reservoir the effective porosity available for fluid flow constantly changes with dissociation of gas hydrate. Therefore, accurate prediction of relative permeability using legacy models (e.g. Brooks-Corey (B-C), van Genuchten, etc.) that were developed for conventional oil and gas reservoirs would require empirical parameters to be calibrated at various S h over its range of variation, but such calibrations are precluded because of lack of experimental relative permeability data. This study proposes a new relative permeability model for gas hydrate-bearing media that is a function of maximum capillary pressure, capillary entry pressure, pore size distribution index, residual saturations, hydrate saturation, and four other constants. The three novel features of the proposed model are: (i) requires fitting its six empirical parameters only once using experimental data from any single S h , and the same set of empirical parameters predict relative permeability at all S h , (ii) includes the effect of capillarity, and (iii) includes the effect of pore-size distribution. From practical standpoint, the model can be used to simulate multiphase flow in gas hydrate-bearing sediments where the proposed relative permeability can account for the evolving hydrate saturation. The proposed model is implemented in a numerical simulator and the wall time required to perform simulations using the proposed model is shown to be similar to the time it takes to run same simulations with the B-C model. The proposed model is a step forward towards achieving the goal of physically accurate modeling of multiphase flow for gas hydrate-bearing sediments that accounts for the effect of gas hydrate saturation change on relative permeability.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

New formation and fate of Isoprene SOA markers revealed by field data-constrained modeling

Particulate 2-methyltetrols (2-MT) and 2-methylglyceric acid (2-MG) are typically used to indicate the abundance of isoprene-derived secondary organic aerosols (SOA). However, their formation and fate are not fully understood. In this study, we showed that particulate 2-MT and 2-MG collected at multiple monitoring sites under a wide range of atmospheric and emission conditions, with concentrations spanning six orders of magnitudes, are well reproduced with an expanded isoprene-SOA scheme implemented into the Community Multiscale Air Quality (CMAQ) model. The scheme considers their three-phase (gas-aqueous-organic phase) partitioning, formation from acid-driven multiphase reactions, and degradation by OH radicals in the gas and aqueous phases. The model results reveal that a non-aqueous formation pathway or direct biogenic emission is needed to supplement the commonly assumed acid-driven multiphase reaction process to explain the observed 2-MT concentrations. This missing pathway contributes to 20–40% of 2-MT in areas with aerosol pH < 2 and more than 70% under less acidic conditions (pH~2–5), such as those encountered in the western US and China. The typical summertime gas-phase photochemical lifetimes of 2-MT and 2-MG are estimated to be 4–6 and 20–30 h, respectively, and their aqueous lifetimes are approximately 20–40 h. Our simulations show that predicted 2-MT is mainly influenced by its aqueous phase loss to OH, but 2-MG is more sensitive to gas phase OH loss due to the preferential partitioning of the two tracers in the aqueous and gas phases, respectively.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Load partitioning between the bcc-iron matrix and NiAl-type precipitates in a ferritic alloy on multiple length scales

An understanding of load sharing among constituent phases aids in designing mechanical properties of multiphase materials. Here we investigate load partitioning between the body-centered-cubic iron matrix and NiAl-type precipitates in a ferritic alloy during uniaxial tensile tests at 364 and 506 C on multiple length scales by in situ neutron diffraction and crystal plasticity finite element modeling. Our findings show that the macroscopic load-transfer efficiency is not as high as that predicted by the Eshelby model; moreover, it depends on the matrix strain-hardening behavior. We explain the grain-level anisotropic load-partitioning behavior by considering the plastic anisotropy of the matrix and elastic anisotropy of precipitates. We further demonstrate that the partitioned load on NiAl-type precipitates relaxes at 506 C, most likely through thermally-activated dislocation rearrangement on the microscopic scale. Furthermore, the study contributes to further understanding of load-partitioning characteristics in multiphase materials.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Materials for suspension (semi-solid) electrodes for energy and water technologies

Suspension or semi-solid electrodes have recently gained increased attention for large-scale applications such as grid energy storage, capacitive water deionization, and wastewater treatment. A suspension electrode is a multiphase material system comprised of an active (charge storing) material suspended in ionic solution (electrolyte). Gravimetrically, the electrolyte is the majority component and aids in physical transport of the active material. This principle enables, for the first time, scalability of electrochemical energy storage devices (supercapacitors and batteries) previously limited to small and medium scale applications. This critical review describes the ongoing material challenges encompassing suspension-based systems. The research described here combines classical aspects of electrochemistry, colloidal science, material science, fluid mechanics, and rheology to describe ion and charge percolation, adsorption of ions, and redox charge storage processes in suspension electrodes. This review summarizes the growing inventory of material systems, methods and practices used to characterize suspension electrodes, and describes universal material system properties (rheological, electrical, and electrochemical) that are pivotal in the design of high performing systems. A discussion of the primary challenges and future research directions is included.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Diffusive confinement of free radical intermediates in the OH radical oxidation of semisolid aerosols

Multiphase chemical reactions (gas + solid/liquid) involve a complex interplay between bulk and interface chemistry, diffusion, evaporation, and condensation. Reactions of atmospheric aerosols are an important example of this type of chemistry: the rich array of particle phase states and multiphase transformation pathways produce diverse but poorly understood interactions between chemistry and transport. Their chemistry is of intrinsic interest because of their role in controlling climate. Their characteristics also make them useful models for the study of principles of reactivity of condensed materials under confined conditions. Previously, we have reported a computational study of the oxidation chemistry of a liquid aliphatic aerosol. In this study, we extend the calculations to investigate nearly the same reactions at a semisolid gas-aerosol interface. A reaction-diffusion model for heterogeneous oxidation of triacontane by hydroxyl radicals (OH) is described, and its predictions are compared to measurements of aerosol size and composition, which evolve continuously during oxidation. Our results are also explicitly compared to those obtained for the corresponding liquid system, squalane, to pinpoint salient elements controlling reactivity. The diffusive confinement of the free radical intermediates at the interface results in enhanced importance of a few specific chemical processes such as the involvement of aldehydes in fragmentation and evaporation, and a significant role of radical-radical reactions in product formation. The simulations show that under typical laboratory conditions semisolid aerosols have highly oxidized nanometer-scale interfaces that encapsulate an unreacted core and may confer distinct optical properties and enhanced hygroscopicity. This highly oxidized layer dynamically evolves with reaction, which we propose to result in plasticization. The validated model is used to predict chemistry under atmospheric conditions, where the OH radical concentration is much lower. The oxidation reactions are more strongly influenced by diffusion in the particle, resulting in a more liquid-like character.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Multi-scale dynamics of atmospheric-pressure discharges ignited over liquid electrodes

A multiphase computational model of atmospheric-pressure gas discharges ignited over liquid electrodes is developed. The model takes into account both the liquid electrode motion under applied electric fields and plasma generation in the gas phase. The influence of the applied voltage and liquid properties (density, viscosity, and surface tension) on the liquid surface deformation is analyzed. It is shown that the shape of dynamic cones formed on the liquid surface differs from the static Taylor's cones. The influence of the liquid surface protrusions on gas breakdown dynamics is demonstrated. It is shown that the breakdown develops in two stages: first, a fast ionization wave propagates from the cathode to the anode, and then the cathode sheath collapses due to secondary electron emission from the liquid surface. It is shown that dynamics of the multiphase system containing gas, plasma, and liquid states is characterized by three disparate time scales: the fast electron time scale, the intermediate ion time scale, and the slow liquid dynamics time scale.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Expansion dynamics of femtosecond laser-induced plasmas: Influence of thermophysical plasma properties

This study investigates the expansion dynamics of femtosecond laser-induced plasmas, emphasizing the impact of plasma thermophysical properties and ambient gas composition. Through shadowgraphy experiments and multiphase computational fluid dynamics (CFD) simulations, the influence of parameters such as heat capacity, molecular weight, and thermal conductivity on plume morphology, shockwave evolution, and energy dissipation mechanisms is examined. A mixture multiphase model is implemented to capture the interaction between the plasma and the surrounding gas. Simulation results reveal that plasma expansion is strongly inertia-driven. Results show that differences in plasma properties and ambient conditions affect the shape and temperature distribution of the expanding plume. The early-stage dynamics are primarily dictated by pressure forces, whereas thermal and viscous effects play a growing role in the plume's behavior during later stages of expansion. The CFD findings show the necessity of accurate initial condition characterization, including crater geometry and plasma pressure and temperature, for reliable modeling of plasma evolution in laser ablation processes.

CFD modeling↗
DOE OSTI2015

Liquid–Liquid Mixing Studies in Annular Centrifugal Contactors Comparing Stationary Mixing Vane Options

Comparative studies of multiphase operation of annular centrifugal contactors showing the impact of housing stationary mixing vane configuration. A number of experimental results for several different mixing vane options are reported with selected measurements in a lab-scale 5 cm contactor and 12.5 cm engineering-scale unit. Fewer straight vanes give greater mixingzone hold-up compared to curved vanes. Quantitative comparison of droplet size distribution also showed a significant decrease in mean diameter for four straight vanes versus eight curved vanes. This set of measurements gives a compelling case for careful consideration of mixing vane geometry when evaluating hydraulic operation and extraction process efficiency of annular centrifugal contactors.

Wardle, Kent E.↗
DOE OSTI2021

A modified many-body dissipative particle dynamics model for mesoscopic fluid simulation: methodology, calibration, and application for hydrocarbon and water

The many-body dissipative particle dynamics (mDPD) is a prominent mesoscopic multiphase model for fluid transport in mesoconfinement. However, it has been a long-standing challenge for mDPD (and other multiphase-enabled DPD models) to accurately predict real-fluid static and dynamic properties simultaneously. We have developed a modified mDPD model to overcome the issue and a rigorous calibration approach that uses reference data, including experimental and/or molecular dynamics (MD) simulations to parameterise the modified mDPD for real fluids. We choose heptane as a representative example of hydrocarbon in source rocks to demonstrate the model's capability to accurately predict the equation of state (EOS), free surface tension, diffusivity, and viscosity. Our timing test shows that the modified mDPD is 400–500 times faster than its MD counterpart for simulating bulk heptane in equivalent volumes. To further demonstrate the robustness of the model, we revisited the benchmark problem of mesoscopic modelling of water, in which all the previous works on DPD reported only a limited portion of the water properties. Here, we show that the modified mDPD can provide accurate modelling of water static and dynamic properties and an EOS that matches the experimental data to a large range of confinement pressure.

42 ENGINEERING↗
DOE OSTI2015

DNS of turbulent flow with hemispherical wall roughness

The present study of the effect of roughness density on the mean flow turbulence parameters is motivated by the need for new generation of boundary conditions for multiphase computational multiphase fluid dynamics (CMFD) models applied to boiling flows. Effect of roughness element density on the turbulent flow in a channel is quantified through direct numerical simulations (DNSs). The Navier--Stokes equations are solved using finite element method and bubbles are approximated as rigid near-hemispherical obstacles at the wall. Six different cases were analysed including channel flow with smooth wall and channel flow with rough wall for five different bubble nucleation site densities. Friction factor and the law of the wall was calculated and compared with the previously published results. Existing correlations for nucleating bubble site density dependency on a wall heat flux were used to obtain a relation between the heat flux and the friction factor, leading to the law of the wall dependency on the heat flux. This separate effect study provides new guidelines on how the heat flux in subcooled boiling regime affects the turbulence behaviour near the wall and guides the computational fluid dynamics model development for boiling two-phase flows.

Mechanics↗
DOE OSTI2017

The structure and statistics of interstellar turbulence

We explore the structure and statistics of multiphase, magnetized ISM turbulence in the local Milky Way by means of driven periodic box numerical MHD simulations. Using the higher order-accurate piecewise-parabolic method on a local stencil (PPML), we carry out a small parameter survey varying the mean magnetic field strength and density while fixing the rms velocity to observed values. We quantify numerous characteristics of the transient and steady-state turbulence, including its thermodynamics and phase structure, kinetic and magnetic energy power spectra, structure functions, and distribution functions of density, column density, pressure, and magnetic field strength. The simulations reproduce many observables of the local ISM, including molecular clouds, such as the ratio of turbulent to mean magnetic field at 100 pc scale, the mass and volume fractions of thermally stable Hi, the lognormal distribution of column densities, the mass-weighted distribution of thermal pressure, and the linewidth-size relationship for molecular clouds. Our models predict the shape of magnetic field probability density functions (PDFs), which are strongly non-Gaussian, and the relative alignment of magnetic field and density structures. Finally, our models show how the observed low rates of star formation per free-fall time are controlled by the multiphase thermodynamics and large-scale turbulence.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Solar-metallicity gas in the extended halo of a galaxy at z ∼ 0.12

ABSTRACT We present the detection and analysis of a weak low-ionization absorber at z = 0.121 22 along the sightline of the blazar PG 1424+240, using spectroscopic data from both HST/COS and STIS. The absorber is a weak Mg ii analogue, with an incidence of weak C ii and Si ii, along with multicomponent C iv and O vi. The low ions are tracing a dense (nH ∼ 10−3 cm−3) parsec-scale cloud of solar or higher metallicity. The kinematically coincident higher ions are either from a more diffuse (nH ∼ 10−5–10−4 cm−3) photoionized phase of kiloparsec-scale dimensions or are tracing a warm (T ∼ 2 × 105 K) collisionally ionized transition temperature plasma layer. The absorber resides in a galaxy overdense region, with 18 luminous (>L*) galaxies within a projected radius of 5 Mpc and velocity of 750 km s−1. The multiphase properties, high metallicity, and proximity to a 1.4L* galaxy, at ρ ∼ 200 kpc and separation |Δv| = 11 km s−1, favour the possibility of the absorption tracing circumgalactic gas. The absorber serves as an example of weak Mg ii–O vi systems as a means to study multiphase high-velocity clouds in external galaxies.

Pradeep, Jayadev↗
DOE OSTI2022

The driving mode of shock-driven turbulence

Turbulence in the interstellar medium (ISM) is crucial in the process of star formation. Shocks produced by supernova explosions, jets, radiation from massive stars, or galactic spiral-arm dynamics are amongst the most common drivers of turbulence in the ISM. However, it is not fully understood how shocks drive turbulence, in particular whether shock driving is a more solenoidal (rotational, divergence-free) or a more compressive (potential, curl-free) mode of driving turbulence. The mode of turbulence driving has profound consequences for star formation, with compressive driving producing three times larger density dispersion, and an order of magnitude higher star formation rate than solenoidal driving. Here, we use hydrodynamical simulations of a shock inducing turbulent motions in a structured, multiphase medium. This is done in the context of a laser-induced shock, propagating into a foam material, in preparation for an experiment to be performed at the National Ignition Facility (NIF). Specifically, we analyse the density and velocity distributions in the shocked turbulent medium, and measure the turbulence driving parameter $b=(\sigma _{\rho /\langle \rho \rangle }^{2\Gamma }-1)^{1/2}(1-\sigma _{\rho /\langle \rho \rangle }^{-2})^{-1/2}\mathcal {M}^{-1}\Gamma ^{-1/2}$, with the density dispersion σρ/<ρ>, the turbulent Mach number $\mathcal {M}$, and the polytropic exponent Γ. Purely solenoidal and purely compressive driving correspond to b ~ 1/3 and b ~ 1, respectively. As a result, using simulations in which a shock is driven into a multiphase medium with structures of different sizes and Γ < 1, we find b ~ 1 for all cases, showing that shock-driven turbulence is consistent with strongly compressive driving.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Deprojection of X-ray data in galaxy clusters: confronting simulations with observations

ABSTRACT Numerical simulations with varying realism indicate an emergent principle−multiphase condensation and large cavity power occur when the ratio of the cooling time to the free-fall time (tcool/tff) falls below a threshold value close to 10. Observations indeed show cool-core signatures when this ratio falls below 20–30, but the prevalence of cores with tcool/tff ratio below 10 is rare as compared to simulations. In X-ray observations, we obtain projected spectra from which we have to infer radial gas density and temperature profiles. Using idealized models of X-ray cavities and multiphase gas in the core and 3D hydro jet-ICM simulations, we quantify the biases introduced by deprojection based on the assumption of spherical symmetry in determining tcool/tff. We show that while the used methods are able to recover the tcool/tff ratio for relaxed clusters, they have an uncertainty of a factor of 2−3 in systems containing large cavities (≳ 20 kpc). We also show that the mass estimates from these methods, in the absence of X-ray spectra close to the virial radius, suffer from a degeneracy between the virial mass (M200) and the concentration parameter (c) in the form of M200c2 ≈ constant. Additionally, the lack of soft-X-ray (≲ 0.5 keV) coverage and poor spatial resolution makes us overestimate min(tcool/tff) by a factor of few in clusters with min(tcool/tff) ≲ 5. This bias can largely explain the lack of cool-core clusters with min(tcool/tff) ≲ 5.

Sarkar, Kartick C. (ORCID:0000000277678472)↗
DOE OSTI2022

The effect of saturated thermal conduction on clouds in a hot plasma

We numerically investigate the internal evolution of multiphase clouds, which are at rest with respect to an ambient, highly ionized medium (HIM) representing the hot component of the circumgalactic medium. Time-dependent saturated thermal conduction and its implications like condensation rates and mixing efficiency are assessed in multiphase clouds. Our simulations are carried out by using the adaptive mesh refinement code FLASH. The model clouds are initially in both hydrostatic and thermal equilibrium and are in pressure balance with the HIM. Thus, they have steep gradients in both temperature and density at the interface to HIM leading to non-negligible thermal conduction. Several physical processes are considered numerically or semi-analytically: thermal conduction, radiative cooling and external heating of gas, self-gravity, mass diffusion, and dissociation of molecules and ionization of atoms. It turns out that saturated thermal conduction triggers a continuous condensation irrespective of cloud mass. Dynamical interactions with ambient HIM all relate to the radial density gradient in the clouds: (1) mass flux due to condensation is the higher the more homogeneous the clouds are; (2) mixing of condensed gas with cloud gas is easier in low-mass clouds, because of their shallower radial density gradient; and thus (3) accreted gas is distributed more efficiently. A distinct and sub-structured transition zone forms at the interface between cloud and HIM, which starts at smaller radii and is much narrower as deduced from analytical theory.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

A strong blend in the morning: studying the circumgalactic medium before cosmic noon with strong, blended Ly α forest systems

ABSTRACT We study of the properties of a new class of circumgalactic medium absorbers identified in the Ly α forest: ‘Strong, Blended Lyman-α’ (or SBLA) absorption systems. We study SBLAs at 2.4 < z < 3.1 in SDSS-IV/eBOSS spectra by their strong extended Ly α absorption complexes covering 138 $\, \, {\rm km}\, {\rm s}^{-1}$ with an integrated $\log (N_{\rm H\, {\small I}}/\mathrm{cm}^{-2}) =16.04$$\substack{+0.05 \\ -0.06}$ and Doppler parameter b = 18.1$\substack{+0.7 \\ -0.4}$$\, \, {\rm km}\, {\rm s}^{-1}$. Clustering with the Ly α forest provides a large-scale structure bias of b = 2.34 ± 0.06 and halo mass estimate of $M_h \approx 10^{12}\, h^{-1}\, {\rm M_{\odot }}$ for our SBLA sample. We measure the ensemble mean column densities of 22 metal features in the SBLA composite spectrum and find that no single-population multiphase model for them is viable. We therefore explore the underlying SBLA population by forward modelling the SBLA absorption distribution. Based on covariance measurements and favoured populations we find that ≈25 per cent of our SBLAs have stronger metals. Using silicon only we find that our strong metal SBLAs trace gas with a log (nH/cm−3) > −2.40 for T = 103.5 K and show gas clumping on <210 parsec scales. We fit multiphase models to this strong subpopulation and find a low ionization phase with nH = 1 cm−3, T = 103.5 K, and [X/H] = 0.8, an intermediate ionization phase with log (nH/cm−3) = −3.05, T = 103.5 K and [X/H] = −0.8, and a poorly constrained higher ionization phase. We find that the low ionization phase favours cold, dense super-solar metallicity gas with a clumping scale of just 0.009 parsecs.

Morrison, Sean (ORCID:0000000267702627)↗
DOE OSTI2025

Cosmic-ray transport in inhomogeneous media

A theory of cosmic-ray transport in multiphase diffusive media is developed, with the specific application to cases in which the cosmic-ray diffusion coefficient has large spatial fluctuations that may be inherently multiscale. We demonstrate that the resulting transport of cosmic rays is diffusive in the long-time limit, with an average diffusion coefficient equal to the harmonic mean of the spatially varying diffusion coefficient. Thus, cosmic-ray transport is dominated by areas of low diffusion even if these areas occupy a relatively small, but not infinitesimal, fraction of the volume. On intermediate time-scales, the cosmic rays experience transient effective subdiffusion, as a result of low-diffusion regions interrupting long flights through high-diffusion regions. In the simplified case of a two-phase medium, we show that the extent and extremity of the subdiffusivity of cosmic-ray transport is controlled by the spectral exponent of the distribution of patch sizes of each of the phases. We finally show that, despite strongly influencing the confinement times, the multiphase medium is only capable of altering the energy dependence of cosmic-ray transport when there is a moderate (but not excessive) level of perpendicular diffusion across magnetic-field lines.

Astronomy and Astrophysics↗