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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
NASA NTRS1994

Sloshing dynamics modulated angular momentum fluctuations actuated by gravity gradient acceleration associated with spacecraft slew motion

The mathematical formulation of orbital spacecraft sloshing dynamics for a partially filled cryogenic superfluid liquid helium II in a dewar container actuated by the gravity gradient acceleration associated with slew motion is studied. The Advanced X-Ray Astrophysics Facility-Spectroscopy (AXAF-S) spacecraft is chosen as a practical example in this study. Explicit mathematical expressions which manage orbital galaxy gradient acceleration with slew motion which is acting on the spacecraft fluid systems are derived. The numerical computation of sloshing dynamics is based on the non-inertia frame spacecraft bound coordinates and the solution of time-dependent, three-dimensional formulations of partial differential equations subject to initial and boundary conditions. This study discloses the capillary effect of sloshing dynamics governed liquid-vapor interface fluctuations, angular momentum and moment fluctuations of fluid system, and also buble mass center fluctuations driven by the gravity gradient acceleration associated with slew motion which affects the stability of the orbital spacecraft fluid system in a microgravity environment.

Hung, R. J.↗
DOE OSTI2021

Molecular Dynamics Simulations of Complexation of Am(III) with a Preorganized Dicationic Ligand in an Ionic Liquid

Preorganized ligands with imidazolium arms have been found to be highly selective in extracting Am(III) into ionic liquids (ILs), but the detailed structure and mechanism of the complexation process in the ionic solvation environment are unclear. Here, we carry out molecular dynamics simulation of the complexation of Am(III) with a preorganized 1,10-phenanthroline-2,9-dicarboxamide complexant (L) functionalized with alkyl chains and imidazolium cations in the butylmethylimidazolium bistriflimide ([BMIM][NTf 2 ]) IL. Both Am:L (1:1) and Am:L 2 (1:2) complexes are examined. In the absence of the ligand, Am(III) is found to be coordinated by six NTf 2 anions via nine O donors in the first solvation shell. In the Am:L complex, Am(III) is coordinated to the ligand via two O donors and four NTf 2 anions via seven O donors in the first coordination shell. In the Am:L 2 complex, Am(III) is coordinated to the two ligands via four O donors and four NTf 2 anions via five O donors. The imidazolium arms of the ligands play an important role in the secondary solvation environment by attracting NTf 2 anions closer to the metal center. As a result, we find that the binding free energy for the second L 2+ ligand is twice that for the first L 2+ ligand, making the Am:L 2 complex significantly more stable than the Am:L complex. This study highlights the multiple factors and tunability in using preorganized ligands with charged functional groups in an ionic solvation environment, which could hold the key to achieving desired selectivity in ion extraction efficiency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

Liquid Hydrogen Tank Chill and No-Vent Fill Prediction using Computational Fluid Dynamics

Cryogenic tank chill and fill is an important cryogenic fluid management technology that supports and enables many of NASA’s long-duration space missions. For no-vent fill, the receiver tank pressure remains below the supply tank pressure during the entire duration of the fill so that the tank does not require venting. This is especially advantageous for tank fill operations in low gravity where the position of the liquid is not always known and venting the tank may cause loss of propellant by venting liquid. In lieu of expensive tests conducted on-orbit, accurate computational models capable of predicting receiver tank pressure during cryogenic propellant tank fill may be used to reduce system and propellant mass as well as mission risk. However, these numerical models must be validated or anchored to test data. This study presents computational fluid dynamics (CFD) models with conjugate heat transfer that are used to predict a liquid hydrogen tank chill and no-vent fill ground test conducted at Lewis Research Center (now Glenn Research Center) in 1991. The specific test case chosen for model validation implemented an upward-facing jet near the bottom of a cylindrical 34-liter tank. CFD predictions are compared to experimental measurements of tank pressure, fill level, and wall temperature. The CFD results show reasonable agreement to the test data but overpredict the pressure collapse near the end of the fill despite the liquid jet penetrating the liquid-vapor interface.

Computational Fluid Dynamics↗
DOE OSTI2024

Investigating the Effects of Mixing Dynamics on Twin-Screw Granule Quality Attributes via the Development of a Physics-Based Process Map

Twin-screw granulation (TSG) is an emerging continuous wet granulation technique that has not been widely applied in the industry due to a poor mechanistic understanding of the process. This study focuses on improving this mechanistic understanding by analyzing the effects of the mixing dynamics on the granule quality attributes (PSD, content uniformity, and microstructure). Mixing is an important dynamic process that simultaneously occurs along with the granulation rate mechanisms during the wet granulation process. An improved mechanistic understanding was achieved by identifying and quantifying the physically relevant intermediate parameters that affect the mixing dynamics in TSG, and then their effects on the granule attributes were analyzed by investigating their effects on the granulation rate mechanisms. The fill level, granule liquid saturation, extent of nucleation, and powder wettability were found to be the key physically relevant intermediate parameters that affect the mixing inside the twin-screw granulator. An improved geometrical model for the fill level was developed and validated against existing experimental data. Finally, a process map was developed to depict the effects of mixing on the temporal and spatial evolution of the materials inside the twin-screw granulator. This process map illustrates the mechanism of nucleation and the growth of the granules based on the fundamental material properties of the primary powders (solubility and wettability), liquid binders (viscosity), and mixing dynamics present in the system. Furthermore, it was shown that the process map can be used to predict the granule product quality based on the granule growth mechanism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

Liquid Hydrogen Tank Chill and No-Vent Fill Prediction using Computational Fluid Dynamics

Cryogenic tank chill and fill is an important cryogenic fluid management (CFM) technology that supports and enables many of NASA’s long-duration space missions. For no-vent fill, the receiver tank pressure remains below the supply tank pressure during the entire duration of the fill so that the tank does not require venting. This is especially advantageous for tank fill operations in low gravity where the position of the liquid is not always known and venting the tank may cause loss of propellant by venting liquid. In lieu of expensive tests conducted on-orbit, accurate computational models capable of predicting receiver tank pressure during cryogenic propellant tank fill may be used to reduce system and propellant mass as well as mission risk. However, these numerical models must be validated or anchored to test data. This study presents a computational fluid dynamics (CFD) model with conjugate heat transfer that is used to predict a liquid hydrogen tank chill and no-vent fill ground test conducted at Lewis Research Center (now Glenn Research Center) in 1991. The specific test case chosen for model validation implemented an upward-facing jet near the bottom of a cylindrical 34 liter tank. CFD predictions are compared to experimental measurements of tank pressure, fill level, fluid temperatures, and wall temperatures. The CFD results show reasonable agreement to the test data but overpredict the pressure collapse near the end of the fill despite the liquid jet penetrating the liquid-vapor interface. Several sensitivity studies are considered due to notable uncertainties in the experiment.

Computational Fluid Dynamics↗
NASA NTRSDate not supplied

Liquid Hydrogen Tank Chill and No-Vent Fill Prediction Using Computational Fluid Dynamics

Cryogenic tank chill and fill is an important cryogenic fluid management (CFM) technology that supports and enables many of NASA’s long-duration space missions. For no-vent fill, the receiver tank pressure remains below the supply tank pressure during the entire duration of the fill so that the tank does not require venting. This is especially advantageous for tank fill operations in low gravity where the position of the liquid is not always known and venting the tank may cause loss of propellant by venting liquid. In lieu of expensive tests conducted on-orbit, accurate computational models capable of predicting receiver tank pressure during cryogenic propellant tank fill may be used to reduce system and propellant mass as well as mission risk. However, these numerical models must be validated or anchored to test data. This study presents a computational fluid dynamics (CFD) model with conjugate heat transfer that is used to predict a liquid hydrogen tank chill and no-vent fill ground test conducted at Lewis Research Center (now Glenn Research Center) in 1991. The specific test case chosen for model validation implemented an upward-facing jet near the bottom of a cylindrical 34 liter tank. CFD predictions are compared to experimental measurements of tank pressure, fill level, fluid temperatures, and wall temperatures. The CFD results show reasonable agreement to the test data but overpredict the pressure collapse near the end of the fill despite the liquid jet penetrating the liquid-vapor interface. Several sensitivity studies are considered due to notable uncertainties in the experiment.

Computational Fluid Dynamics↗
DOE OSTI2021

A high temperature cell for investigating interfacial structure on the molecular scale in molten salt/alloy systems

In this work, we describe the design and development of an in situ neutron reflectometry cell for high temperature investigations of structural changes occurring at the interface between inorganic salts, in their molten state up to 800 °C, and corrosion resistant alloys or other surfaces. In the cell, a molten salt is confined by an annular ring of single crystal sapphire constrained between the sample substrate and a sapphire plate using two gold O-rings, enclosing a liquid salt volume of 20 ml, along with a dynamic cell volume to accommodate expansion of the liquid with heating. Further, as a test case for the cell, we report on an in situ neutron reflectometry measurement of the interface between a eutectic salt mixture of MgCl 2 –KCl (32:68 molar ratio) and a single crystal sapphire substrate at 450 °C, resulting in the formation of a 60 Å layer having a scattering length density of 1.72 × 10 –6 Å –2 . While the origin of this layer is uncertain, it is likely to have resulted from the salt reacting with an existing impurity layer on the sapphire substrate.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Thermoresponsive polymer assemblies via variable temperature liquid-phase transmission electron microscopy and small angle X-ray scattering

Abstract Herein, phase transitions of a class of thermally-responsive polymers, namely a homopolymer, diblock, and triblock copolymer, were studied to gain mechanistic insight into nanoscale assembly dynamics via variable temperature liquid-cell transmission electron microscopy (VT-LCTEM) correlated with variable temperature small angle X-ray scattering (VT-SAXS). We study thermoresponsive poly(diethylene glycol methyl ether methacrylate) (PDEGMA)-based block copolymers and mitigate sample damage by screening electron flux and solvent conditions during LCTEM and by evaluating polymer survival via post-mortem matrix-assisted laser desorption/ionization imaging mass spectrometry (MALDI-IMS). Our multimodal approach, utilizing VT-LCTEM with MS validation and VT-SAXS, is generalizable across polymeric systems and can be used to directly image solvated nanoscale structures and thermally-induced transitions. Our strategy of correlating VT-SAXS with VT-LCTEM provided direct insight into transient nanoscale intermediates formed during the thermally-triggered morphological transformation of a PDEGMA-based triblock. Notably, we observed the temperature-triggered formation and slow relaxation of core-shell particles with complex microphase separation in the core by both VT-SAXS and VT-LCTEM.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2004

Fluctuations, Stratification and Stability in a Liquid Fluidized Bed at Low Reynolds Number

The sedimentation dynamics of extremely low polydispersity, non-colloidal, particles are studied in a liquid fluidized bed at low Reynolds number, Re much less than 1. When fluidized, the system reaches a steady state, defined where the local average volume fraction does not vary in time. In steady state, the velocity fluctuations and the particle concentrations are found to strongly depend on height. Using our results, we test a recently developed stability model for steady state sedimentation. The model describes the data well, and shows that in steady state there is a balancing of particle fluxes due to the fluctuations and the concentration gradient. Some results are also presented for the dependence of the concentration gradient in fluidized beds on particle size; the gradients become smaller as the particles become larger and fewer in number.

Segre, P. N.↗
DOE OSTI2023

Machine learning predictions of diffusion in bulk and confined ionic liquids using simple descriptors

Ionic liquids have many intriguing properties and widespread applications such as separations and energy storage. However, ionic liquids are complex fluids and predicting their behavior is difficult, particularly in confined environments. We introduce fast and computationally efficient machine learning (ML) models that can predict diffusion coefficients and ionic conductivity of bulk and nanoconfined ionic liquids over a wide temperature range (350–500 K). The ML models are trained on molecular dynamics simulation data for 29 unique ionic liquids as bulk fluids and confined in graphite slit pores. This model is based on simple physical descriptors of the cations and anions such as molecular weight and surface area. Here, we also demonstrate that accurate results can be obtained using only descriptors derived from SMILES (simplified molecular-input line-entry system) codes for the ions with minimal computational effort. This offers a fast and efficient method for estimating diffusion and conductivity of nanoconfined ionic liquids at various temperatures without the need for expensive molecular dynamics simulations.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

A Lagrangian Study of Interfaces at the Edges of Cumulus Clouds

Abstract Interfaces at the edge of an idealized, nonprecipitating, warm cloud are studied using direct numerical simulation (DNS) complemented with a Lagrangian particle tracking routine. Once a shell has formed, four zones can be distinguished: the cloud core, visible shell, invisible shell, and the environment. The union of the visible and invisible regions is the shell commonly referred to in literature. The boundary between the invisible shell and the environment is the turbulent–nonturbulent interface (TNTI), which is typically not considered in cloud studies. Three million particles were seeded homogeneously across the domain and properties were recorded along individual trajectories. The results demonstrate that the traditional cloud boundary (separating cloudy and noncloudy regions using thresholds applied on liquid condensate or updraft velocity) are some distance away from the TNTI. Furthermore, there is no dynamic difference between the traditional liquid-condensate boundary and the region extending to the TNTI. However, particles crossing the TNTI exhibit a sharp jump in enstrophy and a smooth increase in buoyancy. The traditional cloud boundary coincides with the location of minimum buoyancy in the shell. The shell premixes the entraining and detraining air and analysis reveals a highly skewed picture of entrainment and detrainment at the traditional cloud boundary. A preferential entrainment of particles with velocity and specific humidity higher than the mean values in the shell is observed. Large-eddy simulation of a more realistic setup detects an interface with similar properties using the same thresholds as in the DNS, indicating that the DNS results extrapolate beyond their idealized conditions.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2005

Emissions Prediction and Measurement for Liquid-Fueled TVC Combustor with and without Water Injection

An investigation is performed to evaluate the performance of a computational fluid dynamics (CFD) tool for the prediction of the reacting flow in a liquid-fueled combustor that uses water injection for control of pollutant emissions. The experiment consists of a multisector, liquid-fueled combustor rig operated at different inlet pressures and temperatures, and over a range of fuel/air and water/fuel ratios. Fuel can be injected directly into the main combustion airstream and into the cavities. Test rig performance is characterized by combustor exit quantities such as temperature and emissions measurements using rakes and overall pressure drop from upstream plenum to combustor exit. Visualization of the flame is performed using gray scale and color still photographs and high-frame-rate videos. CFD simulations are performed utilizing a methodology that includes computer-aided design (CAD) solid modeling of the geometry, parallel processing over networked computers, and graphical and quantitative post-processing. Physical models include liquid fuel droplet dynamics and evaporation, with combustion modeled using a hybrid finite-rate chemistry model developed for Jet-A fuel. CFD and experimental results are compared for cases with cavity-only fueling, while numerical studies of cavity and main fueling was also performed. Predicted and measured trends in combustor exit temperature, CO and NOx are in general agreement at the different water/fuel loading rates, although quantitative differences exist between the predictions and measurements.

Brankovic, A.↗
DOE OSTI2024

Ab-initio molecular dynamics study of eutectic chloride salt: MgCl2–NaCl–KCl

Ionic liquid materials are viable candidates as a heat transfer fluid (HTF) in a wide range of applications, notably within concentrated solar power (CSP) technology and molten salt reactors (MSRs). For next-generation CSP and MSR technologies that strive for higher power generation efficiency, a HTF with wide liquid phase range and energy storage capabilities is crucial. Studies have shown that eutectic chloride salts exhibit thermal stability at high temperatures, high heat storage capacity, and are less expensive than nitrate and carbonate salts. However, the experimental data needed to fully evaluate the potential of eutectic chloride salts as a HTF contender are scarce and entail large uncertainties. Considering the high cost and potential hazards associated with the experimental methods used to determine the properties of ionic liquids, molecular modeling can be used as a viable alternative resource. In this study, the eutectic ternary chloride salt MgCl 2 –NaCl–KCl is modeled using ab-initio molecular dynamics simulations (AIMDs) in the liquid phase. Using the simulated data, the thermophysical and transport properties of eutectic chloride salt can be calculated: density, viscosity, heat capacity, diffusion coefficient, and ionic conductivity. For an initial model validation, experimental pair-distribution function data were obtained from X-ray total scattering techniques and compared to the theoretical pair-distribution function. Additionally, theoretical viscosity values are compared to experimental viscosity values for a similar system. The results provide a starting foundation for a MgCl 2 –NaCl–KCl model that can be extended to predict other fundamental properties.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2024

Optimizing protic ionic liquid electrolyte for pre-intercalated Ti 3 C 2 T x MXene supercapacitor electrodes

Electrical double-layer capacitors (EDLCs) are of increasing importance in energy storage from renewable sources. The properties of the electrode and electrolyte materials influence the energy and power densities of EDLCs. We examined the specific capacitance and ion dynamics of a protic ionic liquid confined in pre-intercalated Ti 3 C 2 T x MXene. Our electrochemical measurements demonstrated that the creation of a protic ionic liquid, 1-butyl-3-H-imidazolium bis(trifluoromethanesulfonyl)imide (BuIMH-NTf2), using a mixture of ionic liquid, 1-butyl imidazole (BuIM), and salt, bis(trifluoromethanesulfonyl)imide (HNTf2), in a ratio of 0.8:0.2 led to the optimal capacitance. Remarkably, quasi-elastic neutron scattering measurements revealed increased particle mobility at this composition, attributed to the more efficient accumulation of BuIMH + on the electrode surface. This deposit of additional ions results in fewer BuIM molecules away from the surface, enhancing their mobility due to reduced crowding. This composition-dependent electrochemical behavior will guide the formulation of more efficient protic ionic liquid systems, enabling faster ion transport in energy storage devices.

36 MATERIALS SCIENCE↗
NASA NTRS2001

Absolute And Convective Instability and Splitting of a Liquid Jet at Microgravity

The objective is to establish a definitive role of the capillary, viscous, and inertial forces at a liquid-gas interface in the absence of gravity by using the fluid dynamics problem of the stability of a liquid jet as a vehicle. The objective is achieved by reexamining known theories and new theories that can be verified completely only in microgravity. The experiments performed in the microgravity facility at NASA Glenn Research Center enable the verification of the theory with experimental data. Of particular interest are (1) to capture for the first time the image of absolute instability, (2) to elucidate the fundamental difference in the physical mechanism of the drop and spray formation from a liquid jet, and (3) to find the origin of the newly discovered phenomenon of jet splitting on earth and in space.

Lin, S. P.↗