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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

The effect of confinement on the crystalline microstructure of polymer: fullerene bulk heterojunctions

We investigate the effect of confinement on the coherence length and the crystalline microstructure of the polymer component of polymer: fullerene bulk heterojunction thin films using grazing incidence wide angle x-ray scattering. We find that the polymer crystallite size decreases and the alignment of the molecules along the surface normal increases, as the thin-film thickness is reduced from 920nm to < 20nm and approaches the thin-film confinement regime. Furthermore, we find that the polymer crystallite size near the surface (air interface) is lower than the crystallite size in the bulk or the bottom (substrate interface) of bulk heterojunction films thicker than the confinement regime. Variation in polymer crystallite size can cause changes in charge carrier mobility and recombination rates, which in turn affect the performance of bulk heterojunction thin film devices such as photovoltaics and photodetectors

14 SOLAR ENERGY↗
DOE OSTI2020

The energetics and dynamics of confinement in flexible frameworks and molecular confinement

Porous frameworks form the chemical and structural basis for critical technologies in separations, catalysis, nuclear waste containment and biomedical applications. Hundreds of zeolites and metal organic frameworks (MOFs) have been synthesized, and their ability to separate and store hydrogen, methane and carbon dioxide has been investigated both experimentally and theoretically. Nevertheless, a fundamental and systematic molecular-level understanding of the thermodynamic and structural factors governing the stability and guest-host interactions in these materials lags behind focused studies of specific systems. Because the guest molecules interact with each other and with the host framework, molecular confinement is a finely balanced and complex phenomenon. The ability of the guest molecules to bind and diffuse through the pores is determined by the nature of the host framework which, in turn, responds to the nature and concentration of guest molecules and to pressure and temperature. The work explores how framework flexibility, tailored by structure, composition, temperature and pressure, is a general phenomenon, similar in nature but variable in extent, in both zeolites and MOFs and is part of a free energy landscape in which framework-guest interactions, pressure, and temperature result in changes in framework geometry and, in some cases, phase transitions. These subtle and/or pronounced changes in lattice geometry, energetics, and dynamics can play a decisive role in confinement and in differentiating the binding of molecules of similar size. The free energy landscape created by these structural changes links polymorphism, amorphization, “breathing,” “gate opening” and confinement. Specifically, the generality of such behavior arises from commonalities in lattice dynamics and energetics of frameworks containing a combination of strong rigid bonds and weaker more flexible deformation modes. Identifying and describing these common and collective phenomena is the focus of the research on a selected group of zeolites and MOFs. Structural studies using X-ray and neutron diffraction explore the mechanical functionality of these important materials, specifically how framework materials respond to changes in temperature, pressure and guest loading. These structural studies are combined with calorimetric measurements, using techniques uniquely developed in the participating laboratories, of heats of formation, heat capacities and entropies, and guest-host interactions. The experimental thermodynamic studies are complemented by inelastic neutron scattering studies of the lattice dynamics related both to framework vibrations and to guest-host interactions. The report below summarizes the work done at UC Davis, which is complemented by work done at BYU (Woodfield) and Virginia Tech (Ross).

36 MATERIALS SCIENCE↗
DOE OSTI2022

The energetics and dynamics of confinement in flexible frameworks and molecular confinement

Porous frameworks form the chemical and structural basis for critical technologies in separations, catalysis, nuclear waste containment and biomedical applications. Hundreds of zeolites and metal organic frameworks (MOFs) have been synthesized, and their ability to separate and store hydrogen, methane and carbon dioxide has been investigated both experimentally and theoretically. Nevertheless, a fundamental and systematic molecular-level understanding of the thermodynamic and structural factors governing the stability and guest-host interactions in these materials lags behind focused studies of specific systems. Because the guest molecules interact with each other and with the host framework, molecular confinement is a finely balanced and complex phenomenon. The ability of the guest molecules to bind and diffuse through the pores is determined by the nature of the host framework which, in turn, responds to the nature and concentration of guest molecules and to pressure and temperature. The work explores how framework flexibility, tailored by structure, composition, temperature and pressure, is a general phenomenon, similar in nature but variable in extent, in both zeolites and MOFs and is part of a free energy landscape in which framework-guest interactions, pressure, and temperature result in changes in framework geometry and, in some cases, phase transitions. These subtle and/or pronounced changes in lattice geometry, energetics, and dynamics can play a decisive role in confinement and in differentiating the binding of molecules of similar size. The free energy landscape created by these structural changes links polymorphism, amorphization, “breathing,” “gate opening” and confinement. Specifically, the generality of such behavior arises from commonalities in lattice dynamics and energetics of frameworks containing a combination of strong rigid bonds and weaker more flexible deformation modes. Identifying and describing these common and collective phenomena is the focus of the research on a selected group of zeolites and MOFs. Structural studies using X-ray and neutron diffraction explore the mechanical functionality of these important materials, specifically how framework materials respond to changes in temperature, pressure and guest loading. These structural studies are combined with calorimetric measurements, using techniques uniquely developed in the participating laboratories, of heats of formation, heat capacities and entropies, and guest-host interactions. The experimental thermodynamic studies are complemented by inelastic neutron scattering studies of the lattice dynamics related both to framework vibrations and to guest-host interactions. This research was a collaboration between UC Davis (A. Navrotsky) BYU (B. Woodfield) and Virginia Tech (N. Ross).

36 MATERIALS SCIENCE↗
NASA NTRS1984

Swirl, confinement and nozzle effects on confined turbulent flow

Predictions of swirl, confinement and nozzle effects on confined turbulent flow are exhibited and compared with five-hole pitot-probe time-mean velocity measurements. Two sets of computations are given, one using the standard k-epsilon turbulence model and the other using a C sub mu formulation model deduced from recent six-orientation single-wire hot-wire measurements. Results confirm that the accuracy of the latter model is superior. To highlight the effects of confinement and exit nozzle area on this flow, three expansion ratios and two contraction ratios are used. Predictions are given for a full range of swirl strengths using measured inlet conditions for axial, radial and swirl velocity profiles. The predicted velocity profiles illustrate the large-scale effects of inlet swirl on flowfields. It appears that a strong contraction nozzle has a pronounced effect, on swirl flow cases, with discouragement of central recirculation zones, and forward flow in highly swirled vortex core regions. The expansion ratio value has large-scale effects on the size and location of the recirculation zones.

Abujelala, M. T.↗
DOE OSTI2014

Radiochemical determination of Inertial Confinement Fusion capsule compression at the National Ignition Facility

We describe a radiochemical measurement of the ratio of isotope concentrations produced in a gold hohlraum surrounding an Inertial Confinement Fusion capsule at the National Ignition Facility (NIF). We relate the ratio of the concentrations of (n,γ) and (n,2n) products in the gold hohlraum matrix to the down-scatter of neutrons in the compressed fuel and, consequently, to the fuel's areal density. The observed ratio of the concentrations of {sup 198m+g}Au and {sup 196g}Au is a performance signature of ablator areal density and the fuel assembly confinement time. We identify the measurement of nuclear cross sections of astrophysical importance as a potential application of the neutrons generated at the NIF.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Impact of first-principles properties of deuterium–tritium on inertial confinement fusion target designs

A comprehensive knowledge of the properties of high-energy-density plasmas is crucial to understanding and designing low-adiabat, inertial confinement fusion (ICF) implosions through hydrodynamic simulations. Warm-dense-matter (WDM) conditions are routinely accessed by low-adiabat ICF implosions, in which strong coupling and electron degeneracy often play an important role in determining the properties of warm dense plasmas. The WDM properties of deuterium–tritium (DT) mixtures and ablator materials, such as the equation of state, thermal conductivity, opacity, and stopping power, were usually estimated by models in hydro-codes used for ICF simulations. In these models, many-body and quantum effects were only approximately taken into account in the WMD regime. Moreover, the self-consistency among these models was often missing. To examine the accuracy of these models, we have systematically calculated the static, transport, and optical properties of warm dense DT plasmas, using first-principles (FP) methods over a wide range of densities and temperatures that cover the ICF “path” to ignition. These FP methods include the path-integral Monte Carlo (PIMC) and quantum-molecular dynamics (QMD) simulations, which treat electrons with many-body quantum theory. The first-principles equation-of-state table, thermal conductivities (κ{sub QMD}), and first principles opacity table of DT have been self-consistently derived from the combined PIMC and QMD calculations. They have been compared with the typical models, and their effects to ICF simulations have been separately examined in previous publications. In this paper, we focus on their combined effects to ICF implosions through hydro-simulations using these FP-based properties of DT in comparison with the usual model simulations. We found that the predictions of ICF neutron yield could change by up to a factor of ∼2.5; the lower the adiabat of DT capsules, the more variations in hydro-simulations. The FP-based properties of DT are essential for designing ICF ignition targets. Future work on first-principles studies of ICF ablator materials is also discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Assessment of ion kinetic effects in shock-driven inertial confinement fusion implosions using fusion burn imaging

The significance and nature of ion kinetic effects in D{sup 3}He-filled, shock-driven inertial confinement fusion implosions are assessed through measurements of fusion burn profiles. Over this series of experiments, the ratio of ion-ion mean free path to minimum shell radius (the Knudsen number, N{sub K}) was varied from 0.3 to 9 in order to probe hydrodynamic-like to strongly kinetic plasma conditions; as the Knudsen number increased, hydrodynamic models increasingly failed to match measured yields, while an empirically-tuned, first-step model of ion kinetic effects better captured the observed yield trends [Rosenberg et al., Phys. Rev. Lett. 112, 185001 (2014)]. Here, spatially resolved measurements of the fusion burn are used to examine kinetic ion transport effects in greater detail, adding an additional dimension of understanding that goes beyond zero-dimensional integrated quantities to one-dimensional profiles. In agreement with the previous findings, a comparison of measured and simulated burn profiles shows that models including ion transport effects are able to better match the experimental results. In implosions characterized by large Knudsen numbers (N{sub K} ∼ 3), the fusion burn profiles predicted by hydrodynamics simulations that exclude ion mean free path effects are peaked far from the origin, in stark disagreement with the experimentally observed profiles, which are centrally peaked. In contrast, a hydrodynamics simulation that includes a model of ion diffusion is able to qualitatively match the measured profile shapes. Therefore, ion diffusion or diffusion-like processes are identified as a plausible explanation of the observed trends, though further refinement of the models is needed for a more complete and quantitative understanding of ion kinetic effects.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

First-principles investigations on ionization and thermal conductivity of polystyrene for inertial confinement fusion applications

Using quantum molecular-dynamics (QMD) methods based on the density functional theory, we have performed first-principles investigations of the ionization and thermal conductivity of polystyrene (CH) over a wide range of plasma conditions (ρ = 0.5 to 100 g/cm{sup 3} and T = 15 625 to 500 000 K). The ionization data from orbital-free molecular-dynamics calculations have been fitted with a “Saha-type” model as a function of the CH plasma density and temperature, which gives an increasing ionization as the CH density increases even at low temperatures (T < 50 eV). The orbital-free molecular dynamics method is only used to gauge the average ionization behavior of CH under the average-atom model in conjunction with the pressure-matching mixing rule. The thermal conductivities (κ{sub QMD}) of CH, derived directly from the Kohn–Sham molecular-dynamics calculations, are then analytically fitted with a generalized Coulomb logarithm [(lnΛ){sub QMD}] over a wide range of plasma conditions. When compared with the traditional ionization and thermal conductivity models used in radiation–hydrodynamics codes for inertial confinement fusion simulations, the QMD results show a large difference in the low-temperature regime in which strong coupling and electron degeneracy play an essential role in determining plasma properties. Hydrodynamic simulations of cryogenic deuterium–tritium targets with CH ablators on OMEGA and the National Ignition Facility using the QMD-derived ionization and thermal conductivity of CH have predicted ∼20% variation in target performance in terms of hot-spot pressure and neutron yield (gain) with respect to traditional model simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Effect of Anisotropic Confinement on Electronic Structure and Dynamics of Band Edge Excitons in Inorganic Perovskite Nanowires

Inorganic lead halide perovskite nanostructures show promise as the active layers in photovoltaics, light emitting diodes, and other optoelectronic devices. They are robust in the presence of oxygen and water, and the electronic structure and dynamics of these nanostructures can be tuned through quantum confinement. Here we create aligned bundles of CsPbBr3 nanowires with widths resulting in quantum confinement of the electronic wave functions and subject them to ultrafast microscopy. We directly image rapid one-dimensional exciton diffusion along the nanowires, and we measure an exciton trap density of roughly one per nanowire. Using transient absorption microscopy, we observe a polarization-dependent splitting of the band edge exciton line, and from the polarized fluorescence of nanowires in solution, we determine that the exciton transition dipole moments are anisotropic in strength. Furthermore, our observations are consistent with a model in which splitting is driven by shape anisotropy in conjunction with long-range exchange.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Surface Interactions and Confinement of Methane: A High Pressure Magic Angle Spinning NMR and Computational Chemistry Study

Characterization and modeling of the molecular-level behavior of simple hydrocarbon gases, such as methane, in the presence of both nonporous and nano-porous mineral matrices allows for predictive understanding of important processes in engineered and natural systems. In this study, changes in local electromagnetic environments of the carbon atoms in methane under conditions of high pressure (up to 130 bar) and moderate temperature (up to 346 K) were observed with 13C magic-angle spinning (MAS) NMR spectroscopy while the methane gas was mixed with two model solid substrates: a fumed non-porous, 12 nm particle size silica and a mesoporous silica with 200 nm particle size and 4 nm average pore diameter. Examination of the interactions between methane and the silica systems over temperatures and pressures that include the supercritical regime was allowed by a novel high pressure MAS sample containment system, which provided high resolution spectra collected under in situ conditions. For pure methane, no significant thermal effects were found for the observed 13C chemical shifts at all pressures studied here (28.2 bar, 32.6 bar, 56.4 bar, 65.1 bar, 112.7 bar, and 130.3 bar). However, the 13C chemical shifts of resonances arising from confined methane changed slightly with changes in temperature in mixtures with mesoporous silica. The chemical shift values of 13C nuclides in methane change measurably as a function of pressure both in the pure state and in mixtures with both silica matrices, with a more pronounced shift when meso-porous silica is present. Molecular-level simulations utilizing GCMC, MD and DFT confirm qualitatively that the experimentally measured changes are attributed to interactions of methane with the hydroxylated silica surfaces as well as densification of methane within nanopores and on pore surfaces.

confinement↗
DOE OSTI2021

Copper-Based Catalysts Confined in Carbon Nanocage Reactors for Condensed Ester Hydrogenation: Tuning Copper Species by Confined SiO 2 and Methanol Resistance

Hydrogenation of aliphatic esters to natural alcohols is an important strategy for the efficient utilization of biomass-derived oils. The synthesis of highly active copper (Cu)-based catalysts is a challenge for condensed-phase ester hydrogenation due to the difficulties in controlling active sites and catalyst deactivation. In this work, a copper-based catalyst confined in a carbon nanocage reactor was successfully designed and prepared. The copper catalyst with 56 wt % SiO 2 exhibited the best performance because of the optimum proportion of Cu + and Cu 0 sites and high dispersion. The interaction between SiO 2 and Cu particles contributes to the formation of Cu + species, which is the key site for the adsorption of carbonyl groups. Meanwhile, the confinement effect of the carbon nanocages effectively inhibited the agglomeration of the copper particles. The catalysts exhibited not only excellent thermal stability but also superior methanol resistance in comparison with the Cu/SiO 2 catalyst. On the basis of the density functional theory (DFT) calculations results, methanol resistance should be attributed to the fewer hydroxyl groups on the catalyst surface, which increase the activation barrier for the dissociation of silica, allowing the stable holding of the copper species in the methanol solvent.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Measuring and Modulating Substrate Confinement during Nitrogen-Atom Transfer in a Ru 2 -Based Metal-Organic Framework

The porosity and synthetic tunability of metalorganic frameworks (MOFs) motivate interest in application of these materials as designer heterogeneous catalysts. While understanding substrate mobility in these materials is critical to the rational development of highly active catalyst platforms, experimental data are rarely available. Here we demonstrate kinetic isotope effect (KIE) analysis enables direct evaluation of the extent of substrate confinement as a function of material mesoporosity. Further, we provide evidence that suggests substrate confinement within a microporous Ru 2 -based MOF gives rise to quantum tunneling during interstitial C–H amination. Here, the reported data provide the first evidence for tunneling during interstitial MOF chemistry and illustrate an experimental strategy to evaluate the impact of material structure on substrate mobility in porous catalysts.

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

Mode 1 drive asymmetry in inertial confinement fusion implosions on the National Ignition Facility

Mode 1 radiation drive asymmetry (pole-to-pole imbalance) at significant levels can have a large impact on inertial confinement fusion implosions at the National Ignition Facility (NIF). This asymmetry distorts the cold confining shell and drives a high-speed jet through the hot spot. The perturbed hot spot shows increased residual kinetic energy and reduced internal energy, and it achieves reduced pressure and neutron yield. The altered implosion physics manifests itself in observable diagnostic signatures, especially the neutron spectrum which can be used to measure the neutron-weighted flow velocity, apparent ion temperature, and neutron downscattering. Numerical simulations of implosions with mode 1 asymmetry show that the resultant simulated diagnostic signatures are moved toward the values observed in many NIF experiments. The diagnostic output can also be used to build a set of integrated implosion performance metrics. The metrics indicate that P{sub 1} has a significant impact on implosion performance and must be carefully controlled in NIF implosions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Multiple-beam laser–plasma interactions in inertial confinement fusion

The experimental evidence for multiple-beam laser-plasma instabilities of relevance to laser driven inertial confinement fusion at the ignition scale is reviewed, in both the indirect and direct-drive approaches. The instabilities described are cross-beam energy transfer (in both indirectly driven targets on the NIF and in direct-drive targets), multiple-beam stimulated Raman scattering (for indirect-drive), and multiple-beam two-plasmon decay instability (in direct drive). Advances in theoretical understanding and in the numerical modeling of these multiple beam instabilities are presented.

Myatt, J. F.↗
DOE OSTI2014

Masked-backlighter technique used to simultaneously image x-ray absorption and x-ray emission from an inertial confinement fusion plasma

A method to simultaneously image both the absorption and the self-emission of an imploding inertial confinement fusion plasma has been demonstrated on the OMEGA Laser System. The technique involves the use of a high-Z backlighter, half of which is covered with a low-Z material, and a high-speed x-ray framing camera aligned to capture images backlit by this masked backlighter. Two strips of the four-strip framing camera record images backlit by the high-Z portion of the backlighter, while the other two strips record images aligned with the low-Z portion of the backlighter. The emission from the low-Z material is effectively eliminated by a high-Z filter positioned in front of the framing camera, limiting the detected backlighter emission to that of the principal emission line of the high-Z material. As a result, half of the images are of self-emission from the plasma and the other half are of self-emission plus the backlighter. The advantage of this technique is that the self-emission simultaneous with backlighter absorption is independently measured from a nearby direction. The absorption occurs only in the high-Z backlit frames and is either spatially separated from the emission or the self-emission is suppressed by filtering, or by using a backlighter much brighter than the self-emission, or by subtraction. The masked-backlighter technique has been used on the OMEGA Laser System to simultaneously measure the emission profiles and the absorption profiles of polar-driven implosions.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

A compact proton spectrometer for measurement of the absolute DD proton spectrum from which yield and pR are determined in thin-shell inertial-confinement-fusion implosions

A compact, step range filter proton spectrometer has been developed for the measurement of the absolute DD proton spectrum, from which yield and areal density (ρR) are inferred for deuterium-filled thin-shell inertial confinement fusion implosions. This spectrometer, which is based on tantalum step-range filters, is sensitive to protons in the energy range 1-9 MeV and can be used to measure proton spectra at mean energies of ~1-3 MeV. It has been developed and implemented using a linear accelerator and applied to experiments at the OMEGA laser facility and the National Ignition Facility (NIF). Modeling of the proton slowing in the filters is necessary to construct the spectrum, and the yield and energy uncertainties are ±<10% in yield and ±120 keV, respectively. This spectrometer can be used for in situ calibration of DD-neutron yield diagnostics at the NIF

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Sensitivity of inertial confinement fusion hot spot properties to the deuterium-tritium fuel adiabat

We determine the dependence of key Inertial Confinement Fusion (ICF) hot spot simulation properties on the deuterium-tritium fuel adiabat, here modified by addition of energy to the cold shell. Variation of this parameter reduces the simulation to experiment discrepancy in some, but not all, experimentally inferred quantities. Using simulations with radiation drives tuned to match experimental shots N120321 and N120405 from the National Ignition Campaign (NIC), we carry out sets of simulations with varying amounts of added entropy and examine the sensitivities of important experimental quantities. Neutron yields, burn widths, hot spot densities, and pressures follow a trend approaching their experimentally inferred quantities. Ion temperatures and areal densities are sensitive to the adiabat changes, but do not necessarily converge to their experimental quantities with the added entropy. This suggests that a modification to the simulation adiabat is one of, but not the only explanation of the observed simulation to experiment discrepancies. In addition, we use a theoretical model to predict 3D mix and observe a slight trend toward less mixing as the entropy is enhanced. Instantaneous quantities are assessed at the time of maximum neutron production, determined dynamically within each simulation. These trends contribute to ICF science, as an effort to understand the NIC simulation to experiment discrepancy, and in their relation to the high foot experiments, which features a higher adiabat in the experimental design and an improved neutron yield in the experimental results.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗