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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 1,765 records · Page 98
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Lagrangian and Dirac constraints for the ideal incompressible fluid and magnetohydrodynamics

The incompressibility constraint for fluid flow was imposed by Lagrange in the so-called Lagrangian variable description using his method of multipliers in the Lagrangian (variational) formulation. An alternative is the imposition of incompressibility in the Eulerian variable description by a generalization of Dirac’s constraint method using noncanonical Poisson brackets. Here it is shown how to impose the incompressibility constraint using Dirac’s method in terms of both the canonical Poisson brackets in the Lagrangian variable description and the noncanonical Poisson brackets in the Eulerian description, allowing for the advection of density. Both cases give the dynamics of infinite-dimensional geodesic flow on the group of volume preserving diffeomorphisms and explicit expressions for this dynamics in terms of the constraints and original variables is given. Since Lagrangian and Eulerian conservation laws are not identical, comparison of the various methods is made.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Global fluid turbulence simulations in the scrape-off layer of a stellarator island divertor

Isothermal fluid turbulence simulations have been performed in the edge and scrape-off layer (SOL) of an analytic stellarator configuration with an island divertor, thereby providing numerical insight into edge turbulence in regions around islands in a stellarator. The steady-state transport follows the a curvature drive that is inverse to the major radius ( $1/R$ ) toward the outboard side, but large fluctuations are present throughout the island divertor region, with the average wavelength of similar size to the island width. The system exhibits a prominent $m=2$ , $n=5$ mode, where m is the poloidal mode number and n is the toroidal mode number, although other modes are present. The amplitude and radial extent of the density fluctuations are similar throughout the edge and SOL, but can decrease near island O-points. The fluctuations exhibit a predominantly positive skewness on the outboard midplane, indicating blob-like perturbations for the transport into the outer SOL. It is determined that a point on the separatrix is generally more correlated with regions outside of the SOL than a nearby reference point which does not lie on the separatrix.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

A two-fluid solar-wind model with intermittent Alfvénic turbulence

In one of the leading theories for the origin of the solar wind, photospheric motions launch Alfvén waves (AWs) that propagate along open magnetic-field lines through the solar atmosphere and into the solar wind. The radial variation in the Alfvén speed causes some of the AWs to reflect, and counter-propagating AWs subsequently interact to produce Alfveńic turbulence, in which AW energy cascades from long wavelengths to short wavelengths and dissipates, heating the plasma. In this paper we develop a one-dimensional two-fluid solar-wind model that includes Alfvénic turbulence, proton temperature anisotropy and a novel method for apportioning the turbulent heating rate between parallel proton heating, perpendicular proton heating and electron heating. We employ a turbulence model that accounts for recent observations from NASA’s Parker Solar Probe, which find that AW fluctuations in the near-Sun solar wind are intermittent and less anisotropic than in previous models of anisotropic magnetohydrodynamic turbulence. Our solar-wind model reproduces a wide range of remote observations of the corona and in-situ measurements of the solar wind, and our turbulent heating model consists of analytic equations that could be usefully incorporated into other solar-wind models and numerical models of more distant astrophysical plasmas.

astrophysical plasmas↗
DOE OSTI2017

Mineral Reactions in Shale Gas Reservoirs: Barite Scale Formation from Reusing Produced Water As Hydraulic Fracturing Fluid

Hydraulic fracturing for gas production is now ubiquitous in shale plays, but relatively little is known about shale-hydraulic fracturing fluid (HFF) reactions within the reservoir. To investigate reactions during the shut-in period of hydraulic fracturing, experiments were conducted flowing different HFFs through fractured Marcellus shale cores at reservoir temperature and pressure (66 °C, 20 MPa) for one week. Results indicate HFFs with hydrochloric acid cause substantial dissolution of carbonate minerals, as expected, increasing effective fracture volume (fracture volume + nearfracture matrix porosity) by 56-65%. HFFs with reused produced water composition cause precipitation of secondary minerals, particularly barite, decreasing effective fracture volume by 1-3%. Barite precipitation occurs despite the presence of antiscalants in experiments with and without shale contact and is driven in part by addition of dissolved sulfate from the decomposition of persulfate breakers in HFF at reservoir conditions. The overall effect of mineral changes on the reservoir has yet to be quantified, but the significant amount of barite scale formed by HFFs with reused produced water composition could reduce effective fracture volume. In conclusion, further study is required to extrapolate experimental results to reservoir-scale and to explore the effect that mineral changes from HFF interaction with shale might have on gas production.

03 NATURAL GAS↗
DOE OSTI2019

Recovery of Rare Earth Elements from Geothermal Fluids through Bacterial Cell Surface Adsorption

The increasing demand for rare earth elements (REEs) in the modern economy motivates the development of novel strategies for cost-effective REE recovery from nontraditional feedstocks. We previously engineered E. coli to express lanthanide binding tags on the cell surface, which increased the REE biosorption capacity and selectivity. Here we examined how REE adsorption by the engineered E. coli is affected by various geochemical factors relevant to geothermal fluids, including total dissolved solids (TDS), temperature, pH, and the presence of specific competing metals. REE biosorption is robust to TDS, with high REE recovery efficiency and selectivity observed with TDS as high as 165,000 ppm. Among several metals tested, U, Al, and Pb were found to be the most competitive, causing >25% reduction in REE biosorption when present at concentrations ~3- to 11-fold higher than the REEs. Optimal REE biosorption occurred between pH 5-6, and sorption capacity was reduced by ~65% at pH 2. REE recovery efficiency and selectivity increased as a function of temperature up to ~70 °C due to the thermodynamic properties of metal complexation on the bacterial surface. Ultimately, these data define the optimal and boundary conditions for biosorption and demonstrate its potential utility for selective REE recovery from geofluids.

58 GEOSCIENCES↗
DOE OSTI2016

Nonintrusive Uncertainty Quantification of Computational Fluid Dynamics Simulations of a Bench-Scale Fluidized-Bed Gasifier

Uncertainty quantification (UQ) analysis is increasingly becoming one of the major requirements of simulation-based engineering to assess the confidence in the results and make better-informed decisions based on the insight derived from the simulations. In an earlier study, Bayesian UQ analysis was applied to existing bench-scale fluidized-bed gasifier experiment results. In the current study, a series of simulations were carried over with the open-source computational fluid dynamics software MFiX to reproduce the experimental conditions, where three operating factors, i.e., coal flow rate, coal particle diameter, and steam-to-oxygen ratio, were systematically varied to understand their effect on the syngas composition. Bayesian UQ analysis was this time performed on the numerical results for comparison purposes. This is part of ongoing research efforts to explore the applicability of advanced UQ methods and processes such as Bayesian methods for large-scale complex multiphase flow simulations. As part of Bayesian UQ analysis, a global sensitivity analysis was performed based on the simulation results, which shows that the predicted syngas composition is strongly affected not only by the steam-to-oxygen ratio (which was observed in experiments as well) but also by variation in the coal flow rate and particle diameter (which was not observed in experiments). The carbon monoxide mole fraction is underpredicted at lower steam-to-oxygen ratios and overpredicted at higher steam-to-oxygen ratios. The opposite trend is observed for the carbon dioxide mole fraction. These discrepancies are attributed to either excessive segregation of the phases that leads to the fuel-rich or -lean regions or alternatively the selection of reaction models, where different reaction models and kinetics can lead to different syngas compositions throughout the gasifier.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2020

Molecular Structure of Sphingomyelin in Fluid Phase Bilayers Determined by the Joint Analysis of Small-Angle Neutron and X-ray Scattering Data

In this work, we have determined the fluid bilayer structure of palmitoyl sphingomyelin (PSM) and stearoyl sphingomyelin (SSM) by simultaneously analyzing small-angle neutron and X-ray scattering data. Using a newly developed scattering density profile (SDP) model for sphingomyelin lipids, we report structural parameters including the area per lipid, total bilayer thickness, and hydrocarbon thickness, in addition to lipid volumes determined by densitometry. Unconstrained all-atom simulations of PSM bilayers at 55 °C using the C36 CHARMM force field produced a lipid area of 56 Å 2 , a value that is 10% lower than the one determined experimentally by SDP analysis (61.9 Å2). Furthermore, scattering form factors calculated from the unconstrained simulations were in poor agreement with experimental form factors, even though segmental order parameter (S CD ) profiles calculated from the simulations were in relatively good agreement with S CD profiles obtained from NMR experiments. Conversely, constrained area simulations at 61.9 Å 2 resulted in good agreement between the simulation and experimental scattering form factors, but not with S CD profiles from NMR. We discuss possible reasons for the discrepancies between these two types of data that are frequently used as validation metrics for molecular dynamics force fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Sum Frequency Generation Spectroscopy and Molecular Dynamics Simulations Reveal a Rotationally Fluid Adsorption State of α-Pinene on Silica

A rotationally fluid state of α-pinene at fused silica/vapor interfaces is revealed by computational and experimental vibrational sum frequency generation (SFG) studies. We report the first assignment of the vibrational modes in the notoriously congested C-H stretching region of α-pinene and identify its bridge methylene group on the four-membered ring ("βCH2") as the origin of its dominant spectral feature. We find that the spectra are perfused with Fermi resonances that need to be accounted for explicitly in the computation of vibrational spectra of strained hydrocarbons such α-pinene. The preferred orientations of α-pinene are consistent with optimization of van der Waals contacts with the silica surface that results in a bimodal distribution of highly fluxional orientations in which the βCH2 group points "towards" or "away from” the surface. The reported findings are particularly relevant to the exposure of α-pinene to primary oxidants in heterogeneous catalytic pathways that exploit α-pinene as a sustainable feedstock for fine chemicals and polymers.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2019

Tuning the Hydrophobicity of Layer-Structure Silicates To Promote Adsorption of Nonaqueous Fluids: Effects of F – for OH – Substitution on CO 2 Partitioning into Smectite Interlayers

The intercalation of nonaqueous fluids in the nanopores of organic and inorganic materials is of significant interest, particularly in the energy science community. Recently, X-ray powder diffraction and computational modeling results have shown that structural F – for OH – substitution in layered silicates makes them more hydrophobic. Here, we use grand canonical molecular dynamics calculations to investigate how increasing the F – /(F – + OH – ) ratio of a prototypical layered silicate (the smectite Na-hectorite) impacts the intercalation behavior of CO 2 and H 2 O at elevated temperature and pressure. At the conditions of this study ( T = 323 K, P = 90 bar, water-saturated CO 2 ), increasing F – for OH – substitution causes decreasing total CO 2 + H 2 O intercalation, increasing CO 2 /(CO 2 + H 2 O) ratios in the interlayer galleries, and an increasing energy barrier to CO 2 and H 2 O intercalation. CO 2 intercalation is the greatest at monolayer basal spacings, and the results support the idea that with Na + as the exchangeable cation, the interlayers must be propped open by some H 2 O molecules to allow CO 2 to enter the interlayer galleries. The computed immersion energies suggest that the bilayer or a more expanded structure is the stable state under these conditions, in agreement with experimental results, and that the basal spacings of the minimum energy 2L structures increase with increasing F – for OH – substitution. Finally, these results are consistent with a wide range of experimental data for smectites at ambient conditions and elevated pressures and temperatures and suggest that F – for OH – substitution in conjunction with reduced structural charge and exchange with large, low charge cations may increase the ability of smectite minerals to incorporate hydrophobic species such as CH 4 , CO 2 , H 2 , and other organic compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Surface Reconstruction in Hydrated Amphiphilic Block Copolymer Thin Films Probed by Fluid Cell Atomic Force Microscopy

In many thin film materials, nuanced interplays of interfacial energies control the surface morphology and rearrangement. This work evaluates polymer−solvent interactions and solvent-driven surface reconstructions via ex situ and in situ fluid cell Atomic Force Microscopy (fc-AFM) analysis of amphiphilic block copolymer (BCP) thin films upon exposure to deionized (DI) water. We examine the differences in surface morphology, whole-film swelling, and force response in thin films of polystyrene-block-poly(ethylene oxide) (PS-b-PEO) and polystyrene- block-poly[(allyl glycidyl ether)-co-(ethylene oxide)] (PS-b- P[AGE-co-EO]) processed into standing-up cylinder morphologies perpendicular to a silicon substrate (⊥C). Using Amplitude Modulation AFM (AM-AFM) and Amplitude-Phase Distance (APD) force spectroscopy, this work probes the mechanoresponsive nature of the dynamic surface layers of these films, unveiling surface layer stratification and surface chain rearrangement via minimal tip−sample stimulation. To help rationalize the observed reconfigurations, the energetic driving forces were estimated using the harmonic mean approximations of interfacial energies. Given the nonionizable nature of the minority P(AGE-co-EO) block and the energetic driving forces for chain mobility, this work shows how the elimination of unfavorable PS−water interfaces drives chain rearrangement and coverage of the PS surface by chains of the hydrophilic block. This work highlights considerations for increasing the heterogeneity and complexity of BCP thin films via random blocks and how those changes to local interfacial energies may drive larger scale film morphology reconstructions, with broader implications for tuning interface hydrophilicity.

Copolymers↗
DOE OSTI2019

Pulsed Electrical Stimulation Enhances Body Fluid Transport for Collagen Biomineralization

Mechanical loads from physiologic activities such as walking and running generate bioelectricity in bones. By mimicking bioelectricity, external electrical stimulations have also been used therapeutically to stimulate bone-forming cells and, thus, to promote bone regeneration. However, little is known about the physicochemical mechanism(s) by which electrical stimulations drives calcium phosphate mineralization of collagen. Here, we showed that, during in vitro collagen mineralization in the absence of cells, application of pulsed electrical stimulation significantly enhanced the transport of ionic body fluid components through a micrometer-scale channel (~100–200 μm gap space between the inner surfaces of tube-like collagen scaffolds and a cathode placed inside the collagen scaffolds). The enhanced transport of ionic precursors increased diffusion of the charged precursors from the channel to the inner collagen surface, where bone mineralization was otherwise restricted. The results indicate that pulsed electrical signals can locally accelerate the nucleation of calcium phosphate nanocrystals in or on collagen, allowing us to better control the spatial distribution of the nanocrystals at the microscale. Finally, the findings from this study provide insights into the utilization of electrical stimulation for applications such as facilitating bone-fracture healing and designing better bone-specific biomaterials.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Reversible Electron-Beam Patterning of Colloidal Nanoparticles at Fluid Interfaces

The directed self-assembly of colloidal nanoparticles (NPs) using external fields guides the formation of sophisticated hierarchical materials but becomes less effective with decreasing particle size. As an alternative, electron-beam-driven assembly offers a potential avenue for targeted nanoscale manipulation, yet remains poorly controlled due to the variety and complexity of beam interaction mechanisms. Here, we investigate the beam–particle interaction of silica NPs pinned to the fluid–vacuum interface of ionic liquid droplets. In these experiments, scanning electron microscopy of the droplet surface resolves NP trajectories over space and time while simultaneously driving their reorganization. With this platform, we demonstrate the ability to direct particle transport and create transient, reversible colloidal patterns on the droplet surface. By tuning the beam voltage, we achieve precise control over both the strength and sign of the beam–particle interaction, with low voltages repelling particles and high voltages attracting them. This response stems from the formation of well-defined solvent flow fields generated from trace radiolysis of the ionic liquid, as determined through statistical analysis of single-particle trajectories under varying solvent composition. Altogether, electron-beam-guided assembly introduces a versatile strategy for nanoscale colloidal manipulation, offering new possibilities for the design of dynamic, reconfigurable systems with applications in adaptive photonics and catalysis.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Wearable Microsensor Array for Multiplexed Heavy Metal Monitoring of Body Fluids

A flexible and wearable microsensor array is described for simultaneous multiplexed monitoring of heavy metals in human body fluids. Zn, Cd, Pb, Cu, and Hg ions are chosen as target analytes for detection via electrochemical square wave anodic stripping voltammetry (SWASV) on Au and Bi microelectrodes. The oxidation peaks of these metals are calibrated and compensated by incorporating a skin temperature sensor. High selectivity, repeatability, and flexibility of the sensor arrays are presented. Human sweat and urine samples are collected for heavy metal analysis, and measured results from the microsensors are validated through inductively coupled plasma mass spectrometry (ICP-MS). Real-time on-body evaluation of heavy metal (e.g., zinc and copper) levels in sweat of human subjects by cycling is performed to examine the change in concentrations with time. Finally, this platform is anticipated to provide insightful information about an individual's health state such as heavy metal exposure and aid the related clinical investigations.

47 OTHER INSTRUMENTATION↗
DOE OSTI2015

Impacts of Organic Ligands on Forsterite Reactivity in Supercritical CO 2 Fluids

Subsurface injection of CO 2 for enhanced hydrocarbon recovery, hydraulic fracturing of unconventional reservoirs, and geologic carbon sequestration produces a complex geochemical setting in which CO 2 -dominated fluids containing dissolved water and organic compounds interact with rocks and minerals. The details of these reactions are relatively unknown and benefit from additional experimentally derived data. In this study, we utilized an in situ X-ray diffraction technique to examine the carbonation reactions of forsterite (Mg 2 SiO 4 ) during exposure to supercritical CO 2 (scCO 2 ) that had been equilibrated with aqueous solutions of acetate, oxalate, malonate, or citrate at 50 °C and 90 bar. The organics affected the relative abundances of the crystalline reaction products, nesquehonite (MgCO 3 ·3H 2 O) and magnesite (MgCO 3 ), likely due to enhanced dehydration of the Mg 2+ cations by the organic ligands. These results also indicate that the scCO 2 solvated and transported the organic ligands to the forsterite surface. Lastly, this phenomenon has profound implications for mineral transformations and mass transfer in the upper crust.

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

Molecular Structures of Fluid Phosphatidylethanolamine Bilayers Obtained from Simulation-to-Experiment Comparisons and Experimental Scattering Density Profiles

In this paper, following our previous efforts in determining the structures of commonly used PC, PG, and PS bilayers, we continue our studies of fully hydrated, fluid phase PE bilayers. The newly designed parsing scheme for PE bilayers was based on extensive MD simulations, and is utilized in the SDP analysis of both X-ray and neutron (contrast varied) scattering measurements. Obtained experimental scattering form factors are directly compared to our simulation results, and can serve as a benchmark for future developed force fields. Among the evaluated structural parameters, namely, area per lipid A, overall bilayer thickness D B , and hydrocarbon region thickness 2D C , the PE bilayer response to changing temperature is similar to previously studied bilayers with different headgroups. On the other hand, the reduced hydration of PE headgroups, as well as the strong hydrogen bonding between PE headgroups, dramatically affects lateral packing within the bilayer. Despite sharing the same glycerol backbone, a markedly smaller area per lipid distinguishes PE from other bilayers (i.e., PC, PG, and PS) studied to date. Finally and overall, our data are consistent with the notion that lipid headgroups govern bilayer packing, while hydrocarbon chains dominate the bilayer’s response to temperature changes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

The Role of Capillary Hysteresis and Pore-Scale Heterogeneity in Limiting the Migration of Buoyant Immiscible Fluids in Porous Media

Understanding the main mechanisms affecting long-term migration and redistribution of injected CO 2 in geological carbon storage is needed for developing predictive models to assess environmental risks and designing monitoring schemes. Preparation of a postinjection site care plan is required for CO 2 injection wells, including monitoring of pressure changes and injected CO 2 plume. Knowledge gaps exist regarding assessment of postinjection monitoring timeframes for the CO 2 plume because the processes driving long-term CO 2 plume migration and trapping are not fully understood. In the postinjection stage of geological carbon storage, redistribution of CO 2 occurs mainly due to buoyancy and capillary forces. This work presents experimental and modeling studies to investigate processes contributing to postinjection plume distribution and stabilization. We conducted a flow cell experiments (0.5 m × 0.05 m × 0.01 m) with two immiscible fluid phases in a glass bead porous medium to study postinjection plume behavior. We employed a hysteretic macroscopic two-phase flow model to interpret the experimental results and to understand main processes leading to plume stabilization. Our findings show that capillary pressure hysteresis explains the experimentally observed plume shape and redistribution at early postinjection stages; however, the long-term plume migration and eventual plume stabilization can only be represented when in addition microscale heterogeneity is accounted for. Results also show that plume stabilization can be extremely slow and that the migration of the plume front can occur through multiple intermittent bursts over long times. Here, further studies are needed to understand implications of the results for more realistic porous media and large-scale storage reservoirs.

58 GEOSCIENCES↗
DOE OSTI2020

Two-Phase Fluid Flow Properties of Rough Fractures With Heterogeneous Wettability: Analysis With Lattice Boltzmann Simulations

Fractures are conduits for fluid flow in low-permeability geological formations. Multiphase flow properties of fractures are important in natural processes and in engineering applications such as the evaluation of the sealing capacity of caprocks and productivity of hydrocarbon-bearing tight rocks. Investigations of flow and transport through fractures typically focus on the effects of fracture geometric and mechanical factors such as aperture, roughness, and compressibility. The wettability of the fracture surfaces and its influence on microscale interfacial phenomena and macroscale effective transport properties are seldom studied. In this study, we investigated the effect of heterogeneous wetting properties on the displacement of water by supercritical CO2 through a series of lattice Boltzmann method simulations. The results show the evolution of the CO2 plume within a fracture is controlled by both the roughness of the aperture field and the wetting distribution. We combined these factors into a capillary pressure map that can be related to the macroscopic flow behavior of the fracture. We observed that heterogeneous wetting distributions promote the residual trapping of water where lower capillary pressures allowed for isolated water pockets in higher capillary pressure zones. Analysis of fracture unsteady relative permeability shows the effect of wetting on permeability evolution and provides support for the viscous-coupling relative permeability model. Finally, analysis of the steady-state relative permeability and saturation demonstrates a strong correlation between permeability and the standard deviation of the capillary pressure field. Thus, characterizing the distribution of wetting properties of fractures is crucial to understanding multiphase fracture flow and transport properties.

58 GEOSCIENCES↗
DOE OSTI2014

Solid-to-fluid DNA transition inside HSV-1 capsid close to the temperature of infection

DNA in the human Herpes simplex virus type 1 (HSV-1) capsid is packaged to a tight density. This leads to tens of atmospheres of internal pressure responsible for the delivery of the herpes genome into the cell nucleus. In this study we show that, despite its liquid crystalline state inside the capsid, the DNA is fluid-like, which facilitates its ejection into the cell nucleus during infection. We found that the sliding friction between closely packaged DNA strands, caused by interstrand repulsive interactions, is reduced by the ionic environment of epithelial cells and neurons susceptible to herpes infection. However, variations in the ionic conditions corresponding to neuronal activity can restrict DNA mobility in the capsid, making it more solid-like. This can inhibit intranuclear DNA release and interfere with viral replication. In addition, the temperature of the human host (37 °C) induces a disordering transition of the encapsidated herpes genome, which reduces interstrand interactions and provides genome mobility required for infection.

Sae-Ueng, Udom↗