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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
DOE OSTI2024

Cosmic-Ray Feedback on Bistable Interstellar Medium Turbulence

Abstract While cosmic rays ( E ≳ 1 GeV) are well coupled to a galaxy’s interstellar medium (ISM) at scales of L > 100 pc, adjusting stratification and driving outflows, their impact on small scales is less clear. Based on calculations of the cosmic-ray diffusion coefficient from observations of the grammage in the Milky Way, cosmic rays have little time to dynamically impact the ISM on those small scales. Using numerical simulations, we explore how more complex cosmic-ray transport could allow cosmic rays to couple to the ISM on small scales. We create a two-zone model of cosmic-ray transport, with the cosmic-ray diffusion coefficient set at the estimated Milky Way value in cold gas but smaller in warm gas. We compare this model to simulations with a constant diffusion coefficient. Quicker diffusion through cold gas allows more cold gas to form compared to a simulation with a constant, small diffusion coefficient. However, slower diffusion in warm gas allows cosmic rays to take energy from the turbulent cascade anisotropically. This cosmic-ray energization comes at the expense of turbulent energy which would otherwise be lost during radiative cooling. Finally, we show our two-zone model is capable of matching observational estimates of the grammage for some transport paths through the simulation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Direct observation of strong momentum-dependent electron-phonon coupling in a metal

Phonon scattering in metals is one of the most fundamental processes in materials science. However, understanding such processes has remained challenging and requires detailed information on interactions between phonons and electrons. We use an ultrafast electron diffuse scattering technique to resolve the nonequilibrium phonon dynamics in femtosecond–laser-excited tungsten in both time and momentum. We determine transient populations of phonon modes which show strong momentum dependence initiated by electron-phonon coupling. For phonons near Brillouin zone border, we observe a transient rise in their population on a timescale of approximately 1 picosecond driven by the strong electron-phonon coupling, followed by a slow decay on a timescale of approximately 8 picosecond governed by the weaker phonon-phonon relaxation process. We find that the exceptional harmonicity of tungsten is needed for isolating the two processes, resulting in long-lived nonequilibrium phonons in a pure metal. Our finding highlights that electron-phonon scattering can be the determinant factor in the phonon thermal transport of metals.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A reactive electrochemomechanical theory for growth and remodeling of polyelectrolyte hydrogels and application to dynamic polymerization of $\text{DNA}$ hydrogels

Here this study develops a framework for growth and remodeling of active polyelectrolyte hydrogels that accounts for effects of compositional changes on the mechanical response. By developing a reactive electrochemomechanical theory, thermodynamical constraints upon reactive and remodeling processes are elucidated within a general framework that allows any number of chemical reactions to evolve the response of the gel and transfer mass and charge between constituents. Fully coupled, nonlinear constitutive relations are adopted for molar fluxes, allowing exploration of effects including cross-diffusion, electrophoresis, and electro-osmosis. A robust finite element implementation is developed in the open source FEBio software (febio.org) by exploiting an equivalence between electrochemomechanics and mixture theory. The implementation is verified against analytical solutions for free swelling, and a proper reduction to a prior chemomechanical theory is demonstrated for neutral gels swollen only by a solvent with no solutes. The theory and implementation are then applied to model the tunable large swelling achieved through dynamic polymerization of DNA crosslinkers seen in our recently developed experimental hydrogel system (Cangialosi et al., 2017). A novel constitutive model for reaction-driven evolution of the locking stretch λ L in a non-Gaussian mechanical free energy was developed, where the increasing concentration of DNA crosslinkers makes further swelling energetically favorable. With a single free parameter, excellent agreement was found between measured and predicted equilibrium swelling ratios. This study demonstrated the ability to extend the electrochemomechanical framework to include chemical reactions and composition-aware constitutive models, and showed that development of reactive models allows simulation of complex dynamic polymerization phenomena not treated before. The theoretical frame here can be further expanded in scope to incorporate additional non-ideal and nonlinear phenomena.

42 ENGINEERING↗
DOE OSTI2025

Radiation-induced vacancy injection in heterogeneous multiphase materials

Understanding the synergy between corrosion and defect dynamics is a key consideration in the development of advanced materials for extreme environments. Here, we reveal a surprising phenomenon for the transport of point defects induced by irradiation in a heterogeneous multiphase structure of a metal and an oxide, similar to that formed under metal corrosion that takes place in most environments. Despite the confinement of the produced damage within the oxide, vacancies were injected into the unirradiated metal and coarsened with dose. Furthermore, the results show that the nature of the oxide layer dictates the defect evolution in the metal layer. This work reveals an interesting mechanism for point defect interactions in multiphase materials, with broad implications in many fields, while also emphasizing the complex coupling between corrosion and irradiation. Corrosion leads to the formation of multiphase materials, while irradiation enhances diffusion within the heterogeneous phases, which can impact corrosion rates.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Solid-State, Single-Ion Conducting, Polymer Blend Electrolytes with Enhanced Li + Conduction, Electrochemical Stability, and Limiting Current Density

The development of solid-state polymer electrolytes with high lithium conductivity is crucial to improve lithium-ion battery performance and ameliorate the safety challenges associated with current solvent-based electrolytes. Unfortunately, sluggish polymer segmental dynamics are known to constrain conductivity enhancements in solid-state polymer electrolyte systems, limiting overall performance. In this work, a glassy single-ion-conducting polymer, poly[lithium sulfonyl(trifluoromethane sulfonyl)imide methacrylate] (PLiMTFSI), was blended with a flexible polymer, poly(oligo-oxyethylene methyl ether methacrylate) (POEM), and the impact of PLiMTFSI molecular weight and ion concentration on the thermal and ion-conducting behavior of blend electrolytes was investigated. High ionic conductivities approaching 1 × 10 -2 S/cm at 150 °C were realized in this polymer blend electrolyte system as a result of decoupling Li + transport from polymer segmental dynamics. The decoupled ion transport was attributed to the packing frustration of the glassy PLiMTFSI – sufficient percolating free volume was generated to produce effective ion diffusion pathways. This decoupling was tunable as the ion transport could be altered from being closely coupled to the polymer segmental dynamics (Vogel–Tammann–Fulcher-like) to hopping (Arrhenius-like) by increasing the PLiMTFSI molecular weight and ion concentration. Moreover, the immobilized TFSI anion resulted in high Li + selectivity (Li + transference number = 0.9), high electrochemical stability (up to 4.7 V against Li + / Li), and limiting current density of 1.8 mA/cm 2 (electrolyte thickness = 0.05 cm). These features suggest that this single-ion-conducting, polymer blend electrolyte might be a promising alternative to a benchmark system – salt-doped polyethylene oxide. Moreover, the above characteristics can support the battery operation at higher voltages using energy-dense Li metal anodes, with faster charging rates and enhanced energy/power densities. Altogether, the results suggest that polymer chain packing frustration can be exploited to overcome the constraints of slow polymer segmental relaxations to achieve rapid and highly selective ion transport and enhanced performance in solid-state polymer electrolytes.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Ultrafast Triplet Pair Separation and Triplet Trapping following Singlet Fission in Amorphous Pentacene Films

In this work, ultrafast infrared and electronic spectroscopy are used to examine the dynamics of triplet pair separation following singlet fission in amorphous and crystalline films of the model singlet fission chromophore, 6,13-bis(triisopropylsilylethynyl)pentacene (TIPS-Pn). Direct probing of correlated triplet pair intermediates through their unique vibrational frequencies, infrared electronic transitions, and indirectly through their visible triplet absorptions reveals that triplet pair separation occurs on similar picosecond timescales in both amorphous and crystalline films despite their markedly different average intermolecular coupling strengths. Although triplet pair separation occurs on similar timescales in both environments, measurements of diffusion-controlled triplet-triplet annihilation reveal that the diffusivity of triplet excited states is an order of magnitude lower in amorphous films. The data reveal the presence of sparse triplet traps in the amorphous environment that inhibit the transport of triplet excitons in comparison to crystalline films. These observations inform recent efforts to develop disordered and polymeric singlet fission sensitizers that contain amorphous regions. In particular, the data suggest that it may be possible to nanostructure amorphous or polymeric singlet fission sensitizers to allow ultrafast triplet pair separation and harvesting in photovoltaic and light emitting applications despite their low triplet exciton diffusivity.

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

Relating Geometric Nanoconfinement and Local Molecular Environment to Diffusion in Ionic Polymer Membranes

Understanding structure-diffusion relationships in ionic polymer membranes not only illuminates fundamental mechanisms for membrane transport, but also informs further membrane development. In this study, we employ NMR diffusometry and molecular dynamics (MD) simulations to investigate diffusion coefficients and activation energies of diffusion (Ea) for both a lithium-form perfluorosulfonic acid membrane and aqueous solutions of lithium triflate. NMR shows that, at high water/ion molar ratio (?), Ea for water diffusion is slightly lower in the membrane than in solution. Conversely, membrane transport exhibits much higher Ea at low hydration as compared to solutions. MD simulations of a model system consisting of carbon nanotubes with varying diameter reveal that Ea of diffusion clearly relates to both the geometric nanoconfinement of the hydrophilic pathways in the membrane as well as the local molecular environment. These results demonstrate that Ea of diffusion can serve as a revelatory tool for the study of molecular transport processes and the coupling of morphology with transport at the nanoscale. This study thus provides new insights and new experimental and computational models for understanding transport in a wide range of polymer membranes, such as those used in molecular separations applications.

Zhang, Rui↗
DOE OSTI2025

Toward Higher-order Accuracy in Self-gravitating Hydrodynamics

High-order algorithms have emerged in numerical astrophysics as a promising avenue to reduce truncation error (proportional to a power of the linear resolution Δ x ) with only a moderate increase to computational expense. Significant effort has been placed in the development of finite-volume algorithms for (magneto)hydrodynamics; however, state-of-the-art astrophysical simulations tightly couple a plenitude of physics, additionally including gravity, photon transport, cosmic-ray transport, chemistry, and/or diffusion, to name a few. Algorithms frequently operator-split this additional physics (often a first-order error in time) and/or adopt a model wherein their evaluation is limited to second-order accuracy in space. In this work, we present a fourth-order-accurate finite-volume scheme for self-gravitating hydrodynamics on a uniform Cartesian grid. The method supplies source terms for the gravitational acceleration ( ρ g ) and gravitational energy release ( ρ v · g ) associated with fourth-order-accurate solutions to the Poisson equation. Our scheme (1) guarantees the conservation of total linear momentum while (2) decreasing (in proportion to Δ x 4 ) the effects of spurious heating and/or cooling associated with truncation error in the gravity. We demonstrate expected convergence rates for the algorithm by measuring errors in test problems evolving self-gravity modified linear waves and 3D polytropic equilibria. We test robustness of the algorithm by integrating an induced “inside-out” adiabatic collapse. We also discuss a method to smoothly downgrade the solution to second-order spatial accuracy to avoid spurious overshoots near steep density and/or pressure gradients.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Heterogeneous oxidation of amorphous organic aerosol surrogates by O 3 , NO 3 , and OH at typical tropospheric temperatures

Typical tropospheric temperatures render possible phase states of amorphous organic aerosol (OA) particles of solid, semisolid, and liquid. This will affect the multiphase oxidation kinetics involving the organic condensed-phase and gaseous oxidants and radicals. To quantify this effect, we determined the reactive uptake coefficients (γ) of O 3 , NO 3 , and OH by substrate films composed of single and binary OA surrogate species under dry conditions for temperatures from 213 to 313 K. A temperature-controlled coated-wall flow reactor coupled to a chemical ionization mass spectrometer was applied to determine γ with consideration of gas diffusion transport limitation and gas flow entrance effects, which can impact heterogeneous reaction kinetics. The phase state of the organic substrates was probed via the poke-flow technique, allowing the estimation of the substrates' glass transition temperatures. γ values for O 3 and OH uptake to a canola oil substrate, NO 3 uptake to a levoglucosan and a levoglucosan / xylitol substrate, and OH uptake to a glucose and glucose / 1,2,6-hexanetriol substrate have been determined as a function of temperature. We observed the greatest changes in γ with temperature for substrates that experienced the largest changes in viscosity as a result of a solid-to-liquid phase transition. Organic substrates that maintain a semisolid or solid phase state and as such a relatively higher viscosity do not display large variations in heterogeneous reactivity. From 213 to 293 K, γ values of O 3 with canola oil, of NO 3 with a levoglucosan / xylitol mixture, and of OH with a glucose / 1,2,6-hexanetriol mixture and canola oil, increase by about a factor of 34, 3, 2, and 5, respectively, due to a solid-to-liquid phase transition of the substrate. These results demonstrate that the surface and bulk lifetime of the OA surrogate species can significantly increase due to the slowed heterogeneous kinetics when OA species are solid or highly viscous in the middle and upper troposphere. This experimental study will further our understanding of the chemical evolution of OA particles with subsequent important consequences for source apportionment, air quality, and climate.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1975

On upstream blocking in a viscous diffusive stratified flow

The effect of diffusion of specie upon the flow about a transverse flat plate moving horizontally in a viscous stratified medium is considered. Asymptotic expansions are used to define a parameter regime where a viscous-diffusive-buoyancy balance is dominant. The solution, expressed in terms of an inverse Fourier transform, is numerically integrated. The results show that, as in the non-diffusive problem, a region of closed streamlines exists ahead of the body. However, unlike the case where diffusion is neglected, the density field within this recirculating region is uniquely determined and found to be statically stable. It is also found that varying the relative amount of diffusion affects not only the density distribution, but the velocity profile as well, indicating a strong coupling between the vorticity and specie equation.

Koop, C. G.↗
NASA NTRS1978

Uncertainty propagation in a stratospheric model. I - Development of a concise stratospheric model. II - Monte Carlo analysis of imprecisions due to reaction rates

The paper discusses the development of a concise stratospheric model which uses iteration to obtain coupling between interacting species. The one-dimensional, steady-state, diurnally-averaged model generates diffusion equations with appropriate sources and sinks for species odd oxygen, H2O, H2, CO, N2O, odd nitrogen, CH4, CH3Cl, CCl4, CF2Cl2, CFCl3, and odd chlorine. The model evaluates steady-state perturbations caused by injections of chlorine and NO(x) and may be used to predict ozone depletion. The model is used in a Monte Carlo study of the propagation of reaction-rate imprecisions by calculating an ozone perturbation caused by the addition of chlorine. Since the model is sensitive to only 10 of the more than 50 reaction rates considered, only about 1000 Monte Carlo cases are required to span the space of possible results.

Rundel, R. D.↗
NASA NTRS1983

A unified mathematical theory of electrophoretic processes

A mathematical theory is presented which shows that each of the four classical electrophoretic modes (zone electrophoresis, moving boundary electrophoresis, isotachophoresis, and isoelectric focusing) is based on the same general principles and can collectively be described in terms of a single set of equations. This model can predict the evolution of the four electrophoretic modes as a function of time. The model system is one-dimensional, neglecting the effects of electroosmosis, temperature gradients, and any bulk flows of liquid. The model is based on equations which express the components' dissociation equilibria, the mass transport due to electromigration and diffusion, electroneutrality, and the conservation of mass and charge. The model consists of a system of coupled partial differential and nonlinear algebraic equations which can be solved numerically by use of a computer. The versatility of this model was verified using an example of a three-component system containing cacodylate, tris hydroxylmethylaminomethane, and histidine. Results show that this model not only correctly predicts the characteristic features of each electrophoretic mode, but also gives details of the concentration, pH, and conductivity profiles not easily amenable to direct experimental measurement.

Bier, M.↗
NASA NTRS1992

A numerical model for atomization-spray coupling in liquid rocket thrust chambers

The physical process of atomization is an important consideration in the stable operation of liquid rocket engines. Many spray combustion computational fluid dynamics (CFD) codes do not include an atomization sub-model but assume arbitrary drop size distributions, drop initial locations, and velocities. A method of coupling an atomization model with the spray model in a REFLEQS CFD code is presented. This method is based on a jet-embedding technique in which the equations governing the liquid jet core are solved separately using the surrounding gas phase conditions. The droplet initial conditions are calculated using a stability analysis appropriate for the atomization regime of liquid jet break-up. This novel coupling model is used to analyze the SSME fuel preburner single injector flow. Results of the diffusion flame characteristics in a single injection element will be presented. The effect of relative velocity, mixture ratio and droplet initial conditions will be shown. The predictions of present atomization model is compared with that of the widely used CICM correlation. The results are also compared with the predictions of volume-of-fluid method.

M. G. Giridharan↗
NASA NTRS1995

Single-drop reactive extraction/extractive reaction with forced convective diffusion and interphase mass transfer

An algorithm has been developed for the forced convective diffusion-reaction problem for convection inside and outside a droplet by a recirculating flow field hydrodynamically coupled at the droplet interface with an external flow field that at infinity becomes a uniform streaming flow. The concentration field inside the droplet is likewise coupled with that outside by boundary conditions at the interface. A chemical reaction can take place either inside or outside the droplet or reactions can take place in both phases. The algorithm has been implemented and results are shown here for the case of no reaction and for the case of an external first order reaction, both for unsteady behavior. For pure interphase mass transfer, concentration isocontours, local and average Sherwood numbers, and average droplet concentrations have been obtained as a function of the physical properties and external flow field. For mass transfer enhanced by an external reaction, in addition to the above forms of results, we present the enhancement factor, with the results now also depending upon the (dimensionless) rate of reaction.

Kleinman, Leonid S.↗
NASA NTRS2003

Combustion Of Moving Droplets And Of Droplets Suspended Within A Convective Environment: Transient Numerical Results

The problem considered is that of a single-component liquid fuel (n-heptane) droplet undergoing evaporation and combustion in a hot, convective, low pressure, zero-gravity environment of infinite expanse. For a moving droplet, the relative velocity (U(sub infinity)) between the droplet and freestream is subject to change due to the influence of the drag force on the droplet. For a suspended droplet, the relative velocity is kept constant. The governing equations for the gas-phase and the liquid-phase consist of the unsteady, axisymmetric equations of mass, momentum, species (gas-phase only) and energy conservation. Interfacial conservation equations are employed to couple the two phases. Variable properties are used in the gas- and liquid-phase. Multicomponent diffusion in the gas-phase is accounted for by solving the Stefan-Maxwell equations for the species diffusion velocities. A one-step overall reaction is used to model the combustion. The governing equations are discretized using the finite volume and SIMPLEC methods. A colocated grid is adopted. Hyperbolic tangent stretching functions are used to concentrate grid points near the fore and aft lines of symmetry and at the droplet surface in both the gas- and liquid-phase. The discretization equations are solved using the ADI method with the TDMA used on each line of the two alternating directions. Iterations are performed within each time-step until convergence is achieved. The grid spacing, size of the computational domain and time-step were tested to ensure that all solutions are independent of these parameters. A detailed discussion of the numerical model is given.

Gogos, George↗
NASA NTRS2006

A New Finite-Conductivity Droplet Evaporation Model Including Liquid Turbulence Effect

A new approach to account for finite thermal conductivity and turbulence effects within atomizing droplets of an evaporating spray is presented in this paper. The model is an extension of the T-blob and T-TAB atomization/spray model of Trinh and Chen [9]. This finite conductivity model is based on the two-temperature film theory in which the turbulence characteristics of the droplet are used to estimate the effective thermal diffusivity for the liquid-side film thickness. Both one-way and two-way coupled calculations were performed to investigate the performance cf this model against the published experimental data.

Balasubramanyam, M. S.↗
NASA NTRS2021

Why Atmospheric Backscatter Is Important in the Formation of Electron Precipitation in the Diffuse Aurora

In addition to wave particle scattering in the magnetosphere, atmospheric backscatter of magnetospheric electrons is an important process that contributes to the formation of the precipitated electrons in the region of diffuse aurora. Two magnetically conjugate regions are involved in a complex magnetosphere-ionosphere (MI) particle and energy interplay. Based on synthesizing previous theoretical/modeling studies and experimental evidence, we demonstrate the need for improving the quantification of magnetospheric electrons backscatter processes that can affect inner magnetospheric electrodynamics, transport and loss in a way that is not easily predicted. We discuss how these complex and energy-dependent MI coupled processes can be treated in magnetospheric modeling.

diffuse aurora↗
DOE OSTI2024

An MPMD approach coupling electromagnetic continuum mechanics approximations in ALEGRA

In this work, two complementary approximations for describing aspects of continuum electromagnetics in moving media are discussed: electroquasistatic and magnetoquasistatic. Each has been implemented in the finite element shock code ALEGRA for modeling dynamic electromechanical phenomena on typical engineering time scales, with fully integrated circuit coupling. The approximations can be obtained by consistent asymptotic balancing of Maxwell’s equations relative to timescales associated with magnetic diffusion, charge relaxation, and electromagnetic wave propagation. In ALEGRA, the electroquasistatic approximation is used for ferroelectric (FE) modeling, while the magnetoquasistatic approximation is used for magnetohydrodynamic (MHD) modeling. In this paper we introduce for the first time a detailed derivation of a useful quasi-steady “low-R m ” variant of the MHD approximation applicable for cases, such as with detonators, where the thermodynamic pressure arising from Joule heating dominates over magnetic forces. An additional purpose of this paper is to present a coupling mode using Multiple Program-Multiple Data (MPMD) message passing communication that allows the user to run 3D FE problems together with 2D and/or 3D MHD problems with the respective simulation domains coupled through a common circuit equation. The MPMD coupling capability is used here to model the dynamic coupling of a notional ferroelectric generator with an RP-87 exploding bridgewire detonator. The simulated bridgewire heats up and bursts under current generated by simulated depoling of the ferroelectric generator, as a demonstration of the MPMD capability.

42 ENGINEERING↗