Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “liquid dynamics”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 559 records · Page 31

Capability in Theory, Modeling, and Validation for a Range of Innovative Fusion Concepts using High-Fidelity Moment-Kinetic Models

A computational modeling capability is created and available to the fusion community to understand and design lower-cost and innovative fusion concepts. The approach uses high- fidelity kinetic, moment-kinetic, and moment models and includes sophisticated plasma- boundary interactions. A majority of fusion-relevant simulations are performed with magnetohydrodynamic models and hybrid particle-in-cell codes, with limited-fidelity electron and kinetic physics. However, in fusion configurations like Z-pinches, field-reversed- configurations, plasma jet magneto-inertial fusion, spinning mirrors, and others, kinetic effects (both electron and ions) are critical to understand the physics and design scaling into the highly kinetic regime of a burning fusion plasma. Furthermore, as present fusion machines move towards a burning plasma regime, liquid-metal blankets are needed to handle first-wall heat- flux, reduce erosion, and eventually for energy conversion and fuel breeding. The work performed under this ARPA-E BETHE Capability Team advances the state-of-the-art in modeling and understanding plasma dynamics in fusion devices and its coupling with liquid-metal dynamics. These are critical areas of research for fusion energy to become realizable. To address these complex problems, we have leveraged and extended computational capabilities through the code, Gkeyll (developed jointly with Princeton Plasma Physics Laboratory and academic partners), for kinetic and moment modeling of fusion plasmas. The Concept Teams supported by this Capability Team include the Wisconsin High-field Axisymmetric Mirror (WHAM), Centrifugal Mirror Experiment (CFME), Plasma-Jet Magneto- Inertial Fusion (PJMIF), and solid and liquid wall plasma-material interaction studies relevant to a number of fusion concepts including Zap Energy’s Z-pinch. This software is open-source and available to the fusion community as a high-fidelity tool for the design of lower-cost fusion experiments. 3D gyrokinetic simulations of WHAM are now possible for long enough time scales to understand the evolution of interchange instabilities. 3D multi-fluid simulations of CMFE at higher Mach numbers are now possible for detailed design iterations with the goal of stability. The state-of-the-art in understanding shock formation and shock mitigation regimes in merging liners for PJMIF have been furthered by our kinetic simulations. Our novel models and frameworks studying plasma-material interaction by incorporating wall emission for various solid wall materials of relevance to pulsed and steady fusion concepts have advanced the state-of-the-art in our understanding of particle fluxes, heat fluxes, and other quantities at cathodes and anodes. The results from this work may explain discrepancies between experimental and theoretical predictions of achieved current densities in pulsed concepts such as Z-pinches. Another significant contribution of this Capability Team is the development and deployment of a novel experimental platform, LEX (Liquid Electrode eXperiment), at Virginia Tech to understand liquid metal free-surface response to electromagnetic pulses. The novel experiments along with model validation quantified the effect of different materials and sizes of liquid metal droplets on the radiative power balance of fusion plasmas for pulsed concepts. Furthermore, these experiments provided mitigation strategies for violent liquid metal response for high current pulses as would be expected in fusion regimes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Elucidating the Mechanism of Helium Evaporation from Liquid Water

Here, we investigate the evaporation of trace amounts of helium solvated in liquid water using molecular dynamics simulations and theory. Consistent with experimental observations, we find a super-Maxwellian distribution of kinetic energies of evaporated helium. This excess of kinetic energy over typical thermal expectations is explained by an effective continuum theory of evaporation based on a Fokker–Planck equation, parametrized molecularly by a potential of mean force and position-dependent friction. Using this description, we find that helium evaporation is strongly influenced by the friction near the interface, which is anomalously small near the Gibbs dividing surface due to the ability of the liquid–vapor interface to deform around the gas particle. Our reduced description provides a mechanistic interpretation of trace gas evaporation as the motion of an underdamped particle in a potential subject to a viscous environment that varies rapidly across the air–water interface. From it we predict the temperature dependence of the excess kinetic energy of evaporation, which is yet to be measured.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Hybrid nanocapsules for in situ TEM imaging of gas evolution reactions in confined liquids

Liquid cell transmission electron microscopy (TEM) enables the direct observation of dynamic physical and chemical processes in liquids at the nanoscale. Quantitative investigations into reactions with fast kinetics and/or multiple reagents will benefit from further advances in liquid cell design that facilitate rapid in situ mixing and precise control over reagent volumes and concentrations. This work reports the development of inorganic–organic nanocapsules for high-resolution TEM imaging of nanoscale reactions in liquids with well-defined zeptoliter volumes. These hybrid nanocapsules, with 48 nm average diameter, consist of a thin layer of gold coating a lipid vesicle. As a model reaction, the nucleation, growth, and diffusion of nanobubbles generated by the radiolysis of water is investigated inside the nanocapsules. When the nanobubbles are sufficiently small (10–25 nm diameter), they are mobile in the nanocapsules, but their movement deviates from Brownian motion, which may result from geometric confinement by the nanocapsules. Gases and fluids can be transported between two nanocapsules when they fuse, demonstrating in situ mixing without using complex microfluidic schemes. The ability to synthesize nanocapsules with controlled sizes and to monitor dynamics simultaneously inside multiple nanocapsules provides opportunities to investigate nanoscale processes such as single nanoparticle synthesis in confined volumes and biological processes such as biomineralization and membrane dynamics.

36 MATERIALS SCIENCE↗

Gravity jitter excited cryogenic liquid slosh waves in microgravity environment

The dynamical behavior of fluids, in particular the effect of surface tension on partially-filled rotating fluids (cryogenic liquid helium and helium vapor) in a full-scale Gravity Probe-B Spacecraft liquid helium container tank without probe imposed by various frequencies of gravity jitter have been investigated. Results disclose the conditions for the excitation of large amplitude slosh waves which should be avoided in the design of cryogenic liquid propellant system.

Hung, R. J.↗

Estimation of the viscosities of silicate liquids at high pressure from measurements of oxygen diffusivity

The dynamics and evolution of a magma ocean depend significantly on the structure and physical properties of silicate liquids at high pressure. Viscosity is particularly important because of its effect on the dynamics of convection and crystal setting. Traditionally, the viscosities of silicate liquids have been measured at high pressure by falling sphere viscometry but, due to some limitations of this technique, few measurements have been made at pressures exceeding 2.5 GPa. An alternative approach, which has previously been proven up to 2 GPa, is to use high pressure measurements of oxygen self-diffusivity (D) to estimate viscosity (eta) from the Eyring relationship eta = kT/D lambda (where k is the Boltzmann constant, T is absolute temperature, and lambda is the diffusive jump distance). We have performed preliminary experiments on Na2Si4O9 liquid in order to explore the feasibility of this method up to pressures in excess of 10 GPa. Diffusion couples were prepared from glass starting materials with one half of the sample enriched in O-18 and the other half containing the natural abundance (0.2 wt percent). Diffusion experiments were performed at 1600 to 1800 C at pressures in the range of 2.5 to 10 GPa for times up to 6 minutes using a 1200 ton multianvil apparatus. Oxygen diffusivities were derived from the resulting O-18 concentration profiles, which were analyzed using an ion microprobe. At 1800 C, oxygen diffusivities increase continuously from 1 x 10(exp -10) m(exp -2) s(exp -1) at 2.5 Gpa to 5 x 10(exp -10) m(exp -2) s(exp -1) at 10 GPa. From the Eyring relationship, the viscosity of Na2SiO9 liquid is predicted to decrease by approx. 0.7 log units over this pressure range at 1800 C. These trends, which can be related to changes in the structure of the liquid at high pressure, are in agreement with results of molecular dynamics calculations. These results suggest that it should be possible to estimate the viscosities of silicate liquids up to at least 15 GPa and 2200 C by this method.

Rubie, D. C.↗

Exchangeable Liquid Crystalline Elastomers: Enabling Rapid Processing and Enhanced Actuation Stability through On-Demand Deactivation

Exchangeable liquid crystalline elastomers (xLCEs) bearing dynamic covalent bonds are promising candidates for soft actuators due to their unique capability to adjust both network structure and liquid crystalline (LC) alignment after polymerization. While current xLCEs with low exchange temperatures are convenient for processing, they suffer from issues such as creep and loss of LC alignment during repeated thermal actuation. Herein, we present an effective solution using dynamic anhydride chemistry within a thiol-ene-based xLCE. This approach enables a catalyst-free, low-temperature bond exchange of the xLCE after polymerization, allowing for the adjustment of LC orientation under mild conditions. More importantly, it enables on-demand deactivation of the bond exchange via anhydride hydrolysis, effectively eliminating creep and enhancing actuation stability for over 100 cycles. Furthermore, the hydrolysis process results in the formation of carboxylic acid groups, which can be converted into carboxylates via alkali treatment, thereby providing the xLCE with humidity responsiveness. Finally, these findings highlight the use of dynamic anhydride bonds in the fabrication and optimization of xLCEs with enhanced durability and functionality, which is expected to facilitate significant advancements in their applications in soft actuators and robotics.

36 MATERIALS SCIENCE↗

On the Statistical Mechanics of Mass Accommodation at Liquid–Vapor Interfaces

Here we propose a framework for describing the dynamics associated with the adsorption of small molecules to liquid-vapor interfaces using an intermediate resolution between traditional continuum theories that are bereft of molecular detail and molecular dynamics simulations that are replete with them. In particular, we develop an effective single particle equation of motion capable of describing the physical processes that determine thermal and mass accommodation probabilities. The effective equation is parametrized with quantities that vary through space away from the liquid-vapor interface. Of particular importance in describing the early time dynamics is the spatially dependent friction, for which we propose a numerical scheme to evaluate from molecular simulation. Taken together with potentials of mean force computable with importance sampling methods, we illustrate how to compute the mass accommodation coefficient and residence time distribution. Throughout, we highlight the case of ozone adsorption in aqueous solutions and its dependence on electrolyte composition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Tuning the Functionalities of Porous Liquids for Emergent Gas-Capture Properties

Type 3 Porous Liquids (PLs) are a class of materials with the potential to revolutionize gas capture, storage, and utilization. These PLs are formed by suspending sorbent nanoparticles (e.g., metal−organic frameworks) in sterically excluded solvents, creating permanent porosity for gas capture in a processable, low-viscosity phase. Herein, a computational study revealed sorbent surface functionalization strategies to enhance CO 2 sorption, and the molecular structural signatures underpinning the enhancements in gas uptake. PLs composed of a ZIF-8 surface functionalized with 3-amino-1,2,4-triazole (Atz) in glyceryl triacetate were targeted for emergent CO 2 capture, exceeding that of the unfunctionalized ZIF-8 PL. ZIF-8 was surface functionalized with Atz at various surface coverage fractions (f), and classical molecular dynamics simulations predicted an increase in CO 2 sorption capacity with increasing f, up to f = 0.75. Additionally, detailed structural analyses revealed that solvent orientational order, derived from the solvent triplet-angle distribution, can identify the gas-capture potential of a PL without requiring computationally expensive direct modeling of the CO 2 sorption. Combined with experimental validation, initial computational screening of PL compositions promises to accelerate the discovery of PL compositions for novel gas separation materials platforms.

gas capture↗

Fragile-to-strong transition in liquid As 2 S 3 under pressure: The effect of melt metallization

The well-known classification of glass-forming melts into fragile and strong liquids has several notable exceptions, including water, silica, and certain phase-change materials (PCMs). These exceptional fluid systems exhibit a fragile-to-strong transition (FST) upon cooling: a transformation from a high-temperature liquid with fast atomic dynamics, low viscosity, and low flow activation energy, to a viscous supercooled melt with high energy barriers near the glass transition temperature T g . This behavior is critically important for non-volatile memories, photonic tensor cores, reconfigurable metamaterials, and other devices, that use PCMs, enabling nanosecond-scale crystallization in the fragile regime and long data retention in the strong regime near or below T g . A significant structural transformation is expected between these two viscosity regimes, along with a semiconductor-metal (SC-M) transition upon heating, driven by high internal pressure and associated density increase. By applying high external pressure to the canonical low-conducting chalcogenide melt As 2 S 3 , we observed both the FST and the SC-M transition, occurring simultaneously within the same domain of the P, T−phase space. These findings suggest that the FST is not limited to a few exceptional liquids but is a common phenomenon, at least in systems that exhibit melt metallization within specific regions of their P, T−phase diagrams.

first-principles molecular dynamics↗

Characterization of Slosh Damping for Ortho-Grid and Iso-Grid Internal Tank Structures

Grid stiffened tank structures such as Ortho-Grid and Iso-Grid are widely used in cryogenic tanks for providing stiffening to the tank while reducing mass, compared to tank walls of constant cross-section. If the structure is internal to the tank, it will positively affect the fluid dynamic behavior of the liquid propellant, in regard to fluid slosh damping. As NASA and commercial companies endeavor to explore the solar system, vehicles will by necessity become more mass efficient, and design margin will be reduced where possible. Therefore, if the damping characteristics of the Ortho-Grid and Iso-Grid structure is understood, their positive damping effect can be taken into account in the systems design process. Historically, damping by internal structures has been characterized by rules of thumb and for Ortho-Grid, empirical design tools intended for slosh baffles of much larger cross-section have been used. There is little or no information available to characterize the slosh behavior of Iso-Grid internal structure. Therefore, to take advantage of these structures for their positive damping effects, there is much need for obtaining additional data and tools to characterize them. Recently, the NASA Marshall Space Flight Center conducted both sub-scale testing and computational fluid dynamics (CFD) simulations of slosh damping for Ortho-Grid and Iso-Grid tanks for cylindrical tanks containing water. Enhanced grid meshing techniques were applied to the geometrically detailed and complex Ortho-Grid and Iso-Grid structures. The Loci-STREAM CFD program with the Volume of Fluid Method module for tracking and locating the water-air fluid interface was used to conduct the simulations. The CFD simulations were validated with the test data and new empirical models for predicting damping and frequency of Ortho-Grid and Iso-Grid structures were generated.

Douglas G. Westra↗

Assessment of Soil Moisture Retrievals Using SMAP and ELBARA-III Measurements in a Tibetan Meadow Ecosystem

This study presents results evaluating retrievals of liquid water content for both thawed and frozen soils based on simultaneous SMAP and ELBARA-III measurements in a Tibetan meadow ecosystem. A good agreement is found between time series of the SMAP and ELBARA-III T(sub B(sup P)) measurements (R≥0.87). Differences noted between the two data sets are linked to distinct liquid water content variations found in the specific footprints, and the SMAP measurements are better explained by the in-situ liquid water content. Furthermore, the in-situ liquid water content shows better agreements with both SMAP and ELBARA-III measured T(sub B(sup P)) at horizontal polarization in the cold season, while the measurements at vertical polarization are more consistently varying with the liquid water content for the warm season. With the implementation of new vegetation and surface roughness parameterizations, the dynamics of in-situ liquid water content are better reproduced by corresponding retrievals for both thawed and frozen soils, leading to the reduction of the unbiased root mean-square error (ubRMSE) by more than 31 % in comparison to these retrievals using SMAP default parameterizations. Notably, the single channel algorithm configured with the new parameterizations using SMAP measured vertical polarization during the ascending overpass provides the best liquid water content retrievals with an ubRMSE of 0.035 cu m -cu m that outperforms the SMAP mission specification.

L-band microwave radiometry↗

Deep Eutectic Solvents: A Review of Fundamentals and Applications

Deep eutectic solvents (DESs) are an emerging class of mixtures characterized by significant depressions in melting points compared to those of the neat constituent components. These green materials are promising for applications as inexpensive ’designer’ solvents exhibiting a host of tunable physicochemical properties. Here, a detailed review of the current literature reveals the lack of predictive understanding of the microscopic mechanisms that govern the structure-property relationships in this class of solvents. Complex hydrogen bonding behavior is postulated as the root cause of their melt-ing point depressions and physicochemical properties; to understand these hydrogen bonded networks, it is imperative to study these systems as dynamic entities using both simulations and experiments. This review emphasizes recent research efforts in order to elucidate the next steps needed to develop a fundamental framework for understanding DESs. It covers recent developments in DES research, frames outstanding scientific questions, and identifies gainful research thrusts that would advance the field towards predictive models and fundamental understanding of these solvents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Canted antiferromagnetic order and spin dynamics in the honeycomb-lattice compound Tb 2 Ir 3 Ga 9

Here, single-crystal neutron diffraction, inelastic neutron scattering, bulk magnetization measurements, and first-principles calculations are used to investigate the magnetic properties of the honeycomb lattice Tb 2 Ir 3 Ga 9 . While the R ln 2 magnetic contribution to the low-temperature entropy indicates a J eff = 1 / 2 moment for the lowest-energy crystal-field doublet, the Tb 3 + ions form a canted antiferromagnetic structure below 12.5 K. Due to the Dzyaloshinskii-Moriya interactions, the Tb moments in the a b plane are slightly canted towards b with a canted moment of 1.22 μ B per formula unit. A minimal x x z spin Hamiltonian is used to simultaneously fit the spin-wave frequencies along the high-symmetry directions and the field dependence of the magnetization along the three crystallographic axes. Long-range magnetic interactions for both in-plane and out-of-plane couplings up to the second nearest neighbors are needed to account for the observed static and dynamic properties. The z component of the exchange interactions between Tb moments is larger than the x and y components. This compound also exhibits bond-dependent exchange with negligible nearest-neighbor exchange coupling between moments parallel and perpendicular to the 4 f orbitals. Despite the J eff = 1 / 2 moments, the spin Hamiltonian is denominated by a large in-plane anisotropy K z ~ – 1 meV . DFT calculations confirm the antiferromagnetic ground state and the substantial interplane coupling at larger Tb-Tb distances.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

How good are polarizable and flexible models for water: Insights from a many-body perspective

We present a systematic analysis of state-of-the-art polarizable and flexible water models from a many-body perspective, with a specific focus on their ability to represent the Born–Oppenheimer potential energy surface of water from the gas to the liquid phase. Using coupled cluster data in the completed basis set limit as a reference, we examine the accuracy of the polarizable models in reproducing individual many-body contributions to interaction energies and harmonic frequencies of water clusters and compare their performance with that of MB-pol, an explicit many-body model that has been shown to correctly predict the properties of water across the entire phase diagram. Based on these comparisons, we use MB-pol as a reference to analyze the ability of the polarizable models to reproduce the energy landscape of liquid water under ambient conditions. We find that, while correctly reproducing the energetics of minimum-energy structures, the polarizable models examined in this study suffer from inadequate representations of many-body effects for distorted configurations. To investigate the role played by geometry-dependent representations of 1-body charge distributions in reproducing coupled cluster data for both interaction and many-body energies, we introduce a simplified version of MB-pol that adopts fixed atomic charges and demonstrate that the new model retains the same accuracy as the original MB-pol model. Based on the analyses presented in this study, we believe that future developments of both polarizable and explicit many-body models should continue in parallel and would benefit from synergistic efforts aimed at integrating the best aspects of the two theoretical/computational frameworks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Three-dimensional spacecraft angular momentum fluctuations due to gravity jitter excited slosh waves in liquid propellant system

The paper investigates the dynamical behavior of fluids affected by asymmetric gravity jitter oscillations, in particular the effect of surface tension on partially filled rotating fluids (cryogenic liquid helium and helium vapor) in a subscale Gravity Probe-B spacecraft propellant dewar tank imposed by time-dependent variation in the direction of the background gravity environment. It is shown that lower frequency gravity jitter imposed on the time-dependent variation in the direction of background gravity induced a greater amplitude of oscillations and a stronger degree of asymmetry in liquid-vapor interface geometry than that made by the higher frequency gravity jitter. Fluctuations of angular momentum and spacecraft moment caused by slosh wave excitation are also studied. Slosh-wave-induced fluctuations in angular momentum and moment are important factors in spacecraft dynamics, guidance, and attitude controls.

Hung, R. J.↗

A Transient Hydrodynamic Model of Screen Channel Liquid Acquisition Devices for In-Space Cryogenic Propellant Management

Screen channel liquid acquisition devices (LADs) will play a crucial role in future deep space travel. It is essential that vapor-free delivery of propellants during tank-to-tank transfer is ensured to maximize yield from storage tanks and prevent potential combustion instabilities. The screen channel LAD utilizes a fine screen wire mesh that can separate phases in a low Bond number (i.e. microgravity) environment using surface tension forces. This study presents the development and verification of a new model for transient screen compliance, one of the influential factors for screen channel LAD design. Screen compliance is crucial during LAD channel outflow transients because the slight deflection of the screen can provide needed mass to satisfy rapid outflow demands and reduce the pressure difference across the screen. The model is successfully verified against CFD simulations. In addition, the characteristic speed for the governing screen compliance equations is derived which allows for numerical stability criteria to be established. As shown in this study, the transient maximum pressure difference across the screen can greatly exceed the steady state maximum pressure difference across the screen in many cases.

Hydrodynamics Simulations↗

Spin dynamics of the antiferromagnetic Heisenberg model on a kagome bilayer

We research the spin dynamics of a classical Heisenberg antiferromagnet with nearest-neighbor interactions on a quasi-two-dimensional kagome bilayer. This geometrically frustrated lattice consists of two kagome layers connected by a triangular-lattice linking layer. By combining Monte Carlo with precessional spin dynamics simulations, we compute the dynamical structure factor of the classical spin liquid in the kagome bilayer and investigate the thermal and dilution effects. While the low-frequency and long-wavelength dynamics of the cooperative paramagnetic phase is dominated by spin diffusion, weak magnon excitations persist at higher energies, giving rise to the half-moon pattern in the dynamical structure factor. In the presence of spin vacancies, the dynamical properties of the diluted system can be understood within the two-population picture. The spin diffusion of the “correlated” spin clusters is mainly driven by the zero-energy weather-vane modes, giving rise to an autocorrelation function that decays exponentially with time. On the other hand, the diffusive dynamics of the quasifree “orphan” spins leads to a distinctive longer-time power-law tail in the autocorrelation function. We discuss the implications of our work for the glassy behaviors observed in the archetypal frustrated magnet SrCr 9p Ga 12-9 pO 19 (SCGO).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Slow spin dynamics in the hyperhoneycomb lattice [ ( C 2 H 5 ) 3 NH ] 2 Cu 2 ( C 2 O 4 ) 3 revealed by H 1 NMR studies

We report the results of magnetic susceptibility χ and H 1 nuclear magnetic resonance (NMR) measurements on a three-dimensional hyperhoneycomb lattice compound [ ( C 2 H 5 ) 3 NH ] 2 Cu 2 ( C 2 O 4 ) 3 (CCCO). The average value of the antiferromagnetic (AFM) exchange coupling between the Cu 2 + ( S = 1 / 2 ) spins was determined to be J ~ 50 K from the χ measurements. No long-range magnetic ordering has been observed down to T = 50 mK, although NMR lines become slightly broader at low temperatures below 1 K. The broadening of the NMR spectrum observed below 1 K reveals that the Cu spin moments remain at this temperature, suggesting a non-spin-singlet ground state. The temperature and magnetic field dependence of 1 / T 1 at temperatures above 20 K is well explained by paramagnetic thermal spin fluctuations where the fluctuation frequency of Cu 2 + spins is higher than the NMR frequency of the order of megahertz. However, a clear signature of the slowing down of the Cu 2 + spin fluctuations was observed at low temperatures where 1 / T 1 shows a thermally activated behavior. The magnetic field dependence of the magnitude of the spin excitation gap suggests that the magnetic behaviors of CCCO are characterized as an AFM chain at low temperatures.

1-dimensional systems↗