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At least 649 records · Page 36

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NASA NTRS1987

Elastomer Compatible With Oxygen

Artificial rubber resists ignition on impact and seals at low temperatures. Filled fluoroelastomer called "Katiflex" developed for use in seals of vessels holding cold liquid and gaseous oxygen. New material more compatible with liquid oxygen than polytetrafluoroethylene. Provides dynamic seal at -196 degrees C with only 4 times seal stress required at room temperature. In contrast, conventional rubber seals burn or explode on impact in high-pressure oxygen, and turn hard or even brittle at liquid-oxygen temperatures, do not seal reliably, also see (MFS-28124).

Martin, Jon W.↗

DOE OSTI2022

Probing the solidification of quasicrystals via joint experiment and simulation (Final Report)

Quasicrystals (QCs) possess long-range positional order but non-crystallographic orientational order. Their classically ‘forbidden’ symmetry has long attracted the interest of scientists worldwide. Despite their frequent observation in both metal alloys and soft matter structures in the 35 years since their discovery, little is known about how QCs evolve from a liquid, amorphous, or crystalline precursor. In this project, we sought to resolve the enigma of QC self-assembly through a combined experimental and computational program. The Shahani group employed in situ electron and synchrotron X ray imaging to peer into the growth dynamics of QCs in a liquid, covering a broad range of length scales and solidification pathways. Glotzer's team developed new simulation models incorporating phasonic defects — which are unique to quasicrystals — and used this model to investigate two grains growing together, closely mimicking the experimental conditions. While QCs remain exceptional structures, most compounds in the realm of intermetallics adopt non-trivial geometries. In fact, only around 6% of phases are comprised of the simplest sphere packings that researchers so readily associate with metals. State-of-the-art knowledge of phase transformations at the outset of this collaborative project did not encompass the remaining 94% of intermetallic compounds that possess complex and aperiodic structure types. Therefore, we expect that outcomes from this project will have immediate and profound impact on synthesis and processing science: our efforts will be used to not only explain the growth dynamics of QCs but also complex intermetallics more broadly.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Equation of State Measurements on Iron Near the Melting Curve at Planetary Core Conditions by Shock and Ramp Compressions

The outer core of the Earth is composed primarily of liquid iron, and the inner core boundary is governed by the intersection of the melt line and the geotherm. While there are many studies on the thermodynamic equation of state for solid iron, the equation of state of liquid iron is relatively unexplored. In this work, we use dynamic compression to diagnose the high-pressure liquid equation of state of iron by utilizing the shock-ramp capability at Sandia National Laboratories’ Z-Machine. This technique enables measurements of material states off the Hugoniot by initially shocking samples and subsequently driving a further, shockless compression. Planetary studies benefit greatly from isentropic, off-Hugoniot experiments since they can cover pressure-temperature (P-T) conditions that are close to adiabatic profiles found in planetary interiors. We used this method to drive iron to P-T conditions similar to those of the Earth’s outer-inner core boundary, along an elevated-temperature isentrope in the liquid from 275 GPa to 400 GPa. We derive the equation of state using a hybrid backward integration – forward Lagrangian technique on particle velocity traces to determine the pressure-density history of the sample. Our results are in excellent agreement with SESAME 92141, a previously published equation of state table. With our data and previous experimental data on liquid iron we provide new information on the iron melting line and derive new parameters for a Vinet-based equation of state. The table and our parameterized equation of state are applied to provide an updated means of modeling the pressure, mass, and density of liquid iron cores in exoplanetary interiors.

58 GEOSCIENCES↗

DOE OSTI2024

Viscosity bounds in liquids with different structure and bonding types

Recently, it was realized that liquid viscosity has a lower bound which is nearly constant for all liquids and is governed by fundamental physical constants. This was supported by experimental data in noble and molecular liquids. Here, we perform large-scale molecular dynamics simulations to ascertain this bound in two other important liquid types: the ionic molten salt system LiF and metallic Pb. We find that these ionic and metallic systems similarly have lower viscosity bounds corresponding to the minimum of kinematic viscosity of ∼ 10 − 7 m 2 / s . We show that this agrees with experimental data in other systems with different structures and bonding types, including noble, molecular, metallic, and covalent liquids. This expands the universality of viscosity bounds into the main system types known. Published by the American Physical Society 2024

Materials Science↗

NASA NTRS1989

Liquid Rocket Boosters for Shuttle

The Liquid Rocket Booster study was initiated by NASA to define an alternative to the Solid Rocket Boosters used on the STS. These studies have involved MSFC, JSC and KSC and their contractors. The prime study contractors, Martin Marietta Corporation and General Dynamics Space Systems, have identified Liquid Booster configurations which would replace the SRB's in the Shuttle stack. The Liquid Rocket Booster increases Shuttle performance to 70 K LBS, provides improved reliability, hold down and verification prior to vehicle release, engine out and improved abort capability, and is phased into the STS launch operations without adversely affecting flight rate.

Hughes, James E.↗

DOE OSTI2022

Dynamics of Polymer Nanocapsule Buckling and Collapse Revealed by In Situ Liquid-Phase TEM

Nanocapsules are hollow nanoscale shells that have applications in drug delivery, batteries, self-healing materials, and as model systems for naturally occurring shell geometries. In many applications, nanocapsules are designed to release their cargo as they buckle and collapse, but the details of this transient buckling process have not been directly observed. In this work, we use in situ liquid-phase transmission electron microscopy to record the electron-irradiation-induced buckling in spherical 60-187 nm polymer capsules with ~3.5 nm walls. We observe in real time the release of aqueous cargo from these nanocapsules and their buckling into morphologies with single or multiple indentations. The in situ buckling of nanoscale capsules is compared to ex situ measurements of collapsed and micrometer-sized capsules and to Monte Carlo (MC) simulations. The shape and dynamics of the collapsing nanocapsules are consistent with MC simulations, which reveal that the excessive wrinkling of nanocapsules with ultrathin walls results from their large Föppl-von Kármán numbers around 10 5 . Our experiments suggest design rules for nanocapsules with the desired buckling response based on parameters such as capsule radius, wall thickness, and collapse rate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2001

Satellite Remote Sensing of the Liquid Water Sensitivity in Water Clouds

In estimation of the aerosol indirect effect, cloud liquid water path is considered either constant (Twomey effect) or increasing with enhanced droplet number concentrations (drizzle-suppression effect, or Albrecht effect) if cloud microphysics is the prevailing mechanism during the aerosol-cloud interactions. On the other hand, if cloud thermodynamics and dynamics are considered, the cloud liquid water path may be decreased with increasing droplet number concentration, which is predicted by model calculations and observed in ship-track and urban influence studies. This study is to examine the different responses of cloud liquid water path to changes of cloud droplet number concentration. Satellite data (January, April, July and October 1987) are used to retrieve the cloud liquid water sensitivity, defined as the changes of liquid water path versus changes of column droplet number concentrations. The results of a global survey reveal that 1) in at least one third of the cases the cloud liquid water sensitivity is negative, and the regional and seasonal variations of the negative liquid water sensitivity are consistent with other observations; 2) cloud droplet sizes are always inversely proportional to column droplet number concentrations. Our results suggest that an increase of cloud droplet number concentration leads to reduced cloud droplet size and enhanced evaporation, which weakens the coupling between water clouds and boundary layer in warm zones, decreases water supply from surface and desiccates cloud liquid water. Our results also suggest that the current evaluations of negative aerosol indirect forcing by global climate models (GCM), which are based on Twomey effect or Albrecht effect, may be overestimated.

Han, Qing-Yuan↗

DOE OSTI2022

Identification of a quasi-liquid phase at solid–liquid interface

Abstract An understanding of solid–liquid interfaces is of great importance for fundamental research as well as industrial applications. However, it has been very challenging to directly image solid–liquid interfaces with high resolution, thus their structure and properties are often unknown. Here, we report a quasi-liquid phase between metal (In, Sn) nanoparticle surfaces and an aqueous solution observed using liquid cell transmission electron microscopy. Our real-time high-resolution imaging reveals a thin layer of liquid-like materials at the interfaces with the frequent appearance of small In nanoclusters. Such a quasi-liquid phase serves as an intermediate for the mass transport from the metal nanoparticle to the liquid. Density functional theory-molecular dynamics simulations demonstrate that the positive charges of In ions greatly contribute to the stabilization of the quasi-liquid phase on the metal surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Probing the Self-Assembly dynamics of cellulose nanocrystals by X-ray photon correlation spectroscopy

Charge-stabilized colloidal cellulose nanocrystals (CNCs) can self-assemble into higher-ordered chiral nematic structures by varying the volume fraction. The assembly process exhibits distinct dynamics during the isotropic to liquid crystal phase transition, which can be elucidated using X-ray photon correlation spectroscopy (XPCS). Anionic CNCs were dispersed in propylene glycol (PG) and water spanning a range of volume fractions, encompassing several phase transitions. Coupled with traditional characterization techniques, XPCS was conducted to monitor the dynamic evolution of the different phases. Additionally, simulated XPCS results were obtained using colloidal rods and compared with the experimental data, offering additional insights into the dynamic behavior of the system. The results indicate that the particle dynamics of CNCs undergo a stepped decay in three stages during the self-assembly process in PG, coinciding with the observed phases. The phase transitions are associated with a total drop of Brownian diffusion rates by four orders of magnitude, a decrease of more than a thousand times slower than expected in an ideal system of repulsive Brownian rods. Given the similarity in the phase behaviors in CNCs dispersed in PG and in water, we hypothesize that these dynamic behaviors can be extrapolated to other polar solvent environments. Importantly, these findings represent the direct measurement of CNC dynamics using XPCS, underscoring the feasibility of directly assessing the dynamic behavior of other rod-like colloidal suspensions.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Realistic fuel spray modeling for gasoline direct injection engine applications

Fuel spray modeling plays a critical role during modern gasoline direct injection (GDI) engine development due to fuel injection’s dominant impact on engine performance and emissions as well as the complex physical processes involved. In engineering three-dimensional (3D) computational fluid dynamics (CFD) simulations, the liquid-phase fuel atomization, evaporation, and mixing are usually modeled with the discrete droplet model (DDM) adopting a Lagrangian approach for multiphase CFD simulations. To this end, general practices heavily depend on the reduced order characterization of the injector nozzle flow. However, such simplified injector modeling may lead to insufficient representations of the complex spray dynamics. To tackle this problem, this study proposes a novel workflow to numerically evaluate GDI sub-cooled and flash-boiling sprays under engine-relevant conditions using a side-mounted GDI injector together with real gasoline fuel properties. The workflow introduces a one-way coupling (OWC) method leveraging high-fidelity nozzle flow simulations to provide realistic boundary conditions to the Lagrangian injector model. The proposed workflow was first verified in a constant volume chamber (CVC) environment and then implemented in a practical GDI engine setup to study spray morphology, fuel-air mixing, and wall-wetting propensity. In addition, detailed comparison was performed between the OWC method and the conventional rate of injection (ROI) routine. In conclusion, quantitative analysis of spray characteristics was conducted to highlight possible source of discrepancies of the conventional ROI method.

33 ADVANCED PROPULSION SYSTEMS↗

NASA NTRS1992

Asymmetric gravity jitter excited slosh waves at a liquid-vapor-solid interface in microgravity

The dynamical behavior of fluids affected by the asymmetric gravity jitter oscillations is investigated focusing on the surface tension effect on partially filled rotating fluids in a sub-scale gravity probe-B spacecraft propellant dewar tank. Data obtained revealed that the lower frequency gravity jitter imposed on the time-dependent variations of the background gravity direction induced a greater amplitude of oscillations and a stronger degree of asymmetry in liquid-vapor interface geometry than that caused by the higher frequency gravity jitter. It is also found that the greater the components of background gravity in radial and circumferential directions the greater the contribution to driving more toward increasing amplitude and degrees of asymmetry of the liquid-vapor interface profiles, which in turn modify the disturbance of moment of inertia and angular momentum of spacecraft.

Hung, R. J.↗

DOE OSTI2025

Data-driven picosecond X-ray imaging for quantitative plasma-induced shock characterization

Imaging dynamic events, especially shockwave behavior, is key to advancing high-energy-density (HED) research. Recent advances in fourth- and fifth-generation X-ray light sources allow for high-resolution imaging of fast phenomena, but limited beam time necessitates maximizing data acquisition. We present a benchtop-scale pulsed plasma device submerged in liquid heptane, capable of generating dynamic events at rates exceeding 10 Hz, supporting the field’s data-driven goals by producing large, high-quality imaging datasets. Using X-ray phase contrast imaging (XPCI) at the Advanced Photon Source, we imaged weak shockwaves (Mach ~ 1.2) in heptane interacting with plasma-induced cavitation bubbles, causing deviation from Rankine-Hugoniot behavior; to our knowledge, this represents the first direct imaging of such interaction. Our quantitative analysis offers insight into weak shock phenomena and energy-focusing applications in pulsed plasmas. These results highlight the potential for large datasets to advance dynamic HED research at current light source facilities, and have implications for fields such as inertial confinement fusion, plasma-enhanced chemical processing, and biomedical applications.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Gelation and Re-entrance in Mixtures of Soft Colloids and Linear Polymers of Equal Size

Liquid mixtures composed of colloidal particles and much smaller non-adsorbing linear homopolymers can undergo a gelation transition due to polymer-mediated depletion forces. We now show that the addition of linear polymers to suspensions of soft colloids having the same hydrodynamic size yields a liquid-togel-to-re-entrant liquid transition. In particular, the dynamic state diagram of 1,4-polybutadiene star-linear polymer mixtures was determined with the help of linear viscoelastic and small-angle Xray scattering experiments. While keeping the star polymers below their nominal overlap concentration, a gel was formed upon increasing the linear polymer content. Further addition of linear chains yielded a re-entrant liquid. This unexpected behavior was rationalized by the interplay of three possible phenomena: (i) depletion interactions, driven by the size disparity between the stars and the polymer length scale which is the mesh size of its entanglement network; (ii) colloidal deswelling due to the increased osmotic pressure exerted onto the stars; and (iii) a concomitant progressive suppression of the depletion efficiency on increasing the polymer concentration due to reduced mesh size, hence a smaller range of attraction. Our results unveil an exciting new way to tailor the flow of soft colloids and highlight a largely unexplored path to engineer soft colloidal mixtures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Pressure Drop with Moving Contact Lines and Dynamic Contact Angles in a Hydrophobic Round Minichannel: Visualization via Synchrotron X-ray Imaging and Verification of Experimental Correlations

In hydrophobic mini- and microchannels, slug flow with moving contact lines is typically generated under various two-phase flow conditions. There is a significant pressure drop in this flow pattern with moving contact lines, which is closely related to the dynamic contact angles. Researchers have investigated dynamic contact angles experimentally for decades, but due to the limitations of visualization techniques, these experiments have typically been conducted in low Weber number regions (We < 10 –3 ). In this study, we clearly visualized the dynamic contact angles of a liquid slug in high Weber number regions (10 –3 < We <1) via synchrotron X-ray imaging with high temporal (~1000 fps) and spatial (~ 2 μm/pixel) resolutions. We precisely measured the pressure drop with moving contact lines in a hydrophobic minichannel (inner diameter = 1.018 mm). On the basis of our experimental data, we verified previous correlations for dynamic contact angles and explored the relationship between pressure drop with moving contact lines and dynamic contact angles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Ion Correlations and Partial Ionicities in the Lamellar Phases of Block Copolymeric Ionic Liquids

Recently, significant interest has arisen on the impact of dynamical ion correlations on the conductivity and transport properties of polymeric electrolyte materials. It has been hypothesized that confining ion motion to narrow channels may reduce such ion correlations and enhance the resulting ionic conductivity. Motivated by such considerations, in this study we used a multiscale simulation framework to study the dynamical ion correlations in the microphase-separated lamella phase of block copolymeric ionic liquids and compare with the corresponding results for homopolymeric systems. We probed the influence of ion correlations through the partial ionicity, Δ, which quantifies the ratio of true conductivity to the ideal, Nernst–Einstein conductivity for the anion-related contributions. Consistent with our original hypothesis, our results demonstrate that the partial ionicity relating to the mobile anions is much larger in the lamella phases of block copolymers compared to that in homopolymers. Analysis of the distinct conductivity contributions demonstrates that such results arise as a result of an intricate compensation among the nonideal dynamical correlations relating to anions in lamella phases. Overall, our results suggest that self-assembled phases of block copolymers may provide an avenue to tune the dynamical ion correlations in polymer electrolyte systems.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Pressure fields produced by single-bubble collapse near a corner

Damage produced by repeated bubble collapse to neighboring rigid objects in hydraulic systems is an important consequence of cavitation. Although bubble collapse near a single wall has received significant attention in the past, few studies exist on the dynamics of bubbles collapsing near a corner, i.e., two flat rigid surfaces intersecting at a right angle. In this work we quantify the pressure fields produced by a single bubble collapsing near two perpendicular rigid walls. Using a high-order accurate shock- and interface-capturing method to solve the three-dimensional compressible Navier-Stokes equations for gas and liquid flows, we simulate the dynamics of a single bubble collapsing at different initial stand-off distances from the two walls. In contrast to a bubble collapsing near a single wall, the collapse of bubbles within a critical stand-off distance is not symmetric about the bisecting plane due to the interaction between the bubble and the second wall. The second wall affects the pressure produced during the collapse in the following ways: (i) For bubbles initially located sufficiently close to both walls, the reentrant jet produced during collapse no longer points in the direction normal to the closest wall but at an angle toward the corner, (ii) the part of the emitted shock with the highest amplitude propagates in line with the jet, and (iii) the bubble migrates in that same direction during its collapse with a dependence on the stand-off distance, consistent with predictions made using Kelvin impulse. The location of maximum pressure along the walls is measured for the different initial stand-off distances. Using acoustic arguments, we find a semiempirical relationship to predict the initial stand-off distances for which the maximum pressure occurs in the corner. Here we find that when the bubble is sufficiently close to equidistant from each boundary, the maximum pressure is observed in the corner due to the water-hammer and implosion shocks reflecting off the boundaries and intersecting in the corner. We also show that when bubbles are initially attached to either wall the wall pressure produced can be significantly increased compared to bubbles detached from either wall.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Phase diagram of the TIP4P/Ice water model by enhanced sampling simulations

In this work, we studied the phase diagram for the TIP4P/Ice water model using enhanced sampling molecular dynamics simulations. Our approach is based on the calculation of ice–liquid free energy differences from biased coexistence simulations that reversibly sample the melting and growth of layers of ice. We computed a total of 19 melting points for five different ice polymorphs, which are in excellent agreement with the melting lines obtained from the integration of the Clausius–Clapeyron equation. For proton-ordered and fully proton-disordered ice phases, the results are in very good agreement with previous calculations based on thermodynamic integration. For the partially proton-disordered ice III, we find a large increase in stability that is in line with previous observations using direct coexistence simulations for the TIP4P/2005 model. This issue highlights the robustness of the approach employed here for ice polymorphs with diverse degrees of proton disorder. Our approach is general and can be applied to the calculation of other complex phase diagrams.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1982

Fluid dynamic and thermodynamic analysis of a model pertaining to cryogenic fluid management in low gravity environments for a system with dynamically induced settling

The settling behavior of the liquid and gaseous phases of a fluid in a propellant and in a zero-g environment, when such settling is induced through the use of a dynamic device, in this particular case, a helical screw was studied. Particular emphasis was given to: (1) the description of a fluid mechanics model which seems applicable to the system under consideration, (2) a First Law of Thermodynamics analysis of the system, and (3) a discussion of applicable scaling rules.

Rios, J.↗