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DOE OSTI2014

Strong π-π interaction of porphyrins on (6,5) carbon nanotubes with full surface coverage: Ab-initio calculations

The stability, electronic, and optical properties of (6,5) single-walled carbon nanotubes (CNTs) functionalized with free-base tetraphenylporphyrin (TPP) molecules through π-stacking interactions are studied by ab-initio calculations. The stability and optical response of the CNT-TPP compounds for increasing CNT-surface coverage are investigated. Our results show that four TPP molecules forming a ring around the CNT is the most stable configuration, showing strong binding energies of about 2.5 eV/TPP. However, this binding energy can increase even more after additional molecules assemble side by side along the CNT, favoring the formation of a full single layer of TPP, as experimentally suggested. The strong π-π attractive forces induce molecular distortions that move the TPP higher-occupied molecular orbital levels inside the CNT bandgap, changing the optical response of the TPP molecules stacked on the CNT.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

NASA NTRS1981

An electrodynamic model of electric currents and magnetic fields in the dayside ionosphere of Venus

The electric current configuration induced in the ionosphere of Venus by the interaction of the solar wind has been calculated in previous papers (Cloutier and Daniell, 1973; Daniell and Cloutier, 1977; Cloutier and Daniell, 1979) for average steady-state solar wind conditions and interplanetary magnetic field. This model is generalized to include the effects of (1) plasma depletion and magnetic field enhancement near the ionopause, (2) velocity-shear-induced MHD instabilities of the Kelvin-Helmholtz type within the ionosphere, and (3) variations in solar wind parameters and interplanetary magnetic field. It is shown that the magnetic field configuration resulting from the model varies in response to changes in solar wind and interplanetary field conditions, and that these variations produce magnetic field profiles in excellent agreement with those seen by the Pioneer-Venus Orbiter. The formation of flux-ropes by the Kelving-Helmholtz instability is shown to be a natural consequence of the model, with the spatial distribution and size of the flux-ropes determined by the magnetic Reynolds number.

Cloutier, P. A.↗

NASA NTRS2020

Streak Instability Analysis for BOLT Configuration

The BOLT configuration designed for an upcoming flight experiment exemplifies the complexities of hypersonic boundary layer transition in the presence of multiple and potentially interacting instability mechanisms. A numerical study of the boundary layer instabilities over this configuration has been performed with the goal of applying state-of-the-art tools in multidimensional stability analysis that complement the other ongoing research related to the BOLT flight campaign. Specifically, the paper outlines modal instability characteristics of the boundary layer streaks adjacent to the minor-axis symmetry plane of a 1/3 rd scale BOLT configuration that was tested in the low-disturbance hypersonic wind tunnel at Purdue University and both quiet and conventional tunnels at Texas A&M University (TAMU). The basic state computations agree well with the heat flux measurements in the Purdue quiet tunnel as well as with the off-body velocity field described in a previous DNS study at the University of Minnesota. The encouraging agreement between the predicted frequency spectra of the streak instability in the region of increased boundary layer thickness and the surface pressure spectra measured during the TAMU experiments suggests that these streak instabilities may play an important role during the transition process near the symmetry plane. The modest value of the predicted peak N-factor (N max ≈ 5) for the streak instabilities provides a potential explanation for why transition is not observed under quiet flow conditions, but may occur in a noisy wind tunnel. Similar instability analyses are performed for the flight configuration at two selected flow conditions from the ascent portion of the planned flight trajectory. The predicted values of the peak N-factor suggest that transition onset in the vicinity of the center plane is possible at the ascent time of t = 26.98 seconds (N max ≈ 12.5 at X/L = 0.77), but the streak instabilities weaken sufficiently at the later time of t = 28.88 seconds (N max ≈ 11.5 at X/L ≈ 1.00) and are less likely to cause transition at that time.

Laminar turbulent transition↗

NASA NTRS1974

Interference between exhaust system and afterbody of twin-engine fuselage configurations

Some of the mutual aircraft afterbody and engine nozzle interferences that can exist on aircraft complex aft-ends and on simplified twin-jet afterbodies are reviewed. Emphasis is placed on studies of twin-engine fuselage configurations with nozzles installed near the terminus of the afterbody where the interactions of the nozzle exhausts and external stream produce a complex flow-field environment. The magnitude of the aft-end problem for real aircraft configurations is illustrated, and some theoretical and empirical considerations of afterbody drag on simple bodies are treated. Many of the factors regarding airframe-installation effects on nozzle performance are discussed, as well as nozzle-installation effects on aircraft performance.

Runckel, J. F.↗

DOE OSTI2015

Ab initio intermolecular potential energy surface and thermophysical properties of nitrous oxide

We present an analytical intermolecular potential energy surface (PES) for two rigid nitrous oxide (N{sub 2}O) molecules derived from high-level quantum-chemical ab initio calculations. Interaction energies for 2018 N{sub 2}O–N{sub 2}O configurations were computed utilizing the counterpoise-corrected supermolecular approach at the CCSD(T) level of theory using basis sets up to aug-cc-pVQZ supplemented with bond functions. A site-site potential function with seven sites per N{sub 2}O molecule was fitted to the pair interaction energies. We validated our PES by computing the second virial coefficient as well as shear viscosity and thermal conductivity in the dilute-gas limit. The values of these properties are substantiated by the best experimental data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2019

Experimental and Numerical Analysis of Skin-Stiffener Separation Using a Seven-Point Bend Configuration

Skin-stiffener separation in stiffened composite panels consists of a complex interaction between multiple scales of progressive damage and failure mechanisms. This work used a superposed cohesive element method of modeling resistance curve effects that represents the structural interface of a unidirectional tape skin and a fabric stiffener. Finite element models using cohesive elements with input properties obtained from tape-to-fabric interface characterization tests were compared to experimental results of a stable skin-stiffener separation characterization test using a seven-point bend fixture. This fixture deformed the stiffened panel specimens into a buckled configuration which induced mixed-mode interlaminar stress states at the skin-stiffener interface. The advantage of this fixture was the potential for more stable damage initiation and delamination growth compared to a stringer-stiffened panel under axial compression. Use of the superposed cohesive elements showed promise, but the characterization of interface material properties as input to the cohesive elements remains a crucial component to be investigated to ensure accurate prediction of skin-stiffener separation.

Kosztowny, Cyrus J. R.↗

DOE OSTI2022

Polarized vector oscillons

Oscillons are spatially localized, time-periodic, and long-lived configurations that were primarily proposed in scalar field theories with attractive self-interactions. In this paper, we demonstrate that oscillons also exist in the low-energy effective theory of an interacting massive (real) vector field. We provide two types of vector oscillons with vanishing orbital angular momentum, and approximately spherically symmetric energy density, but not field configurations. These are: (1) “directional” oscillons (linearly polarized), with vanishing total intrinsic spin, and (2) “spinning” oscillons (circularly polarized) with a macroscopic intrinsic spin equal to ℏ× number of particles in the oscillon. In contrast to the case with only gravitational interactions, the two oscillons have different energy at a fixed particle number even in the nonrelativistic limit. By carrying out relativistic 3+1d simulations, we show that these oscillons can be long-lived (compared to the oscillation time for the fields), and can arise from a range of Gaussian initial spatial profiles. These considerations make vector oscillons potentially relevant during the early universe and in dark photon dark matter, with novel phenomenology related to their polarization.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

Understanding Photon / Free Carrier Interaction in LVP Signals on Ultra-Thin Silicon ICs.

This project investigated a recently patented Sandia technology known as visible light Laser Voltage Probing (LVP). In this effort we carefully prepared well understood and characterized samples for testing. These samples were then operated across a range of configurations to minimize the possibility of superposition of multiple photon carrier interactions as data was taken with conventional and visible light LVP systems. Data consisted of LVP waveforms and Laser Voltage Images (LVI). Visible light (633 nm) LVP data was compared against 1319 nm and 1064 nm conventional LVP data to better understand the similarities and differences in mechanisms for all wavelengths of light investigated. The full text can be obtained by reaching the project manager, Ed Cole or the Cyber IA lead, Justin Ford.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Investigation of flow regimes in arc plasma–gas interactions using a two-temperature arc in crossflow model

The perpendicular impingement of a gas stream on an electric arc, a configuration known as the arc in crossflow, is of primary relevance in the study of plasma-gas interactions, as well as in industrial applications such as circuit breakers and wire-arc spraying. The flow dynamics in the arc in crossflow are the result of coupled fluid-thermal-electromagnetic phenomena accompanied by large property gradients, which can produce significant deviations from Local Thermodynamic Equilibrium (LTE) among electrons and gas species. These characteristics can lead to the establishment of distinct flow regimes depending on the relative values of the controlling parameters of the system, such as inflow velocity, arc current, and inter-electrode spacing. A two-temperature non-LTE (NLTE) model is used to investigate the arc dynamics and the establishment of flow regimes in the arc in crossflow. The plasma flow model is implemented within a nonlinear Variational Multiscale (VMS) numerical discretization approach that is less dissipative, and hence better suited to capture unstable behavior, than traditional VMS methods commonly used in computational fluid dynamics simulations. The Reynolds and the Enthalpy dimensionless numbers, characterizing the relative flow strength and arc strength, respectively, are chosen as the controlling parameters of the system. Simulation results reveal the onset of dynamic behavior and the establishment of steady, periodic, quasi-periodic, and chaotic or potentially turbulent, regimes, as identified by distinct spatiotemporal fluctuations. The computational findings reveal the role of increasing the relative arc strength on enhancing flow stability by delaying the growth of fluctuating and unstable flow behavior.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2015

Statistical error propagation in ab initio no-core full configuration calculations of light nuclei

We propagate the statistical uncertainty of experimental N N scattering data into the binding energy of 3 H and 4 He. Here, we also study the sensitivity of the magnetic moment and proton radius of the 3 H to changes in the N N interaction. The calculations are made with the no-core full configuration method in a sufficiently large harmonic oscillator basis. For those light nuclei we obtain Δ E stat (3H) = 0.015 MeV and Δ E stat ( 4 He) = 0.055 MeV .

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Cation selectivities in zwitterion grafted nanopores: effect of zwitterion architecture

Selective separation of monovalent cations is a critical challenge in applications such as water purification and lithium recovery from salt brines. Cross-linked zwitterionic amphiphilic copolymer (ZAC-X) membranes have gained attention for their exceptional anion permselectivity, attributed to self-assembled zwitterion-lined nanodomains that interact preferentially with anions according to their hydrated radii r hyd . However, these membranes show minimal selectivity among monovalent cations, despite significant differences in their hydration structures, motivating studies on the underlying mechanisms of cation transport and selectivity in this family of materials. In this study, we conducted molecular dynamics simulations of aqueous salt solutions within zwitterion-functionalized nanopores to elucidate the influence of dipole orientation of the zwitterionic (ZI) ligands on cation diffusivities, partitioning, and permeabilities. To this end, we examined two contrasting ZI ligand architectures: Motif A (surface–cation–anion, S–ZI + –ZI − ) and Motif B (surface–anion–cation, S–ZI − –ZI + ). Our results show that in Motif A, the sulfonate groups of the ZI ligands are localized near the pore center radially, leading to strong electrostatic interactions with small bare cations (Mg 2+ and Li + ). This configuration results in high cation partitioning but low cation diffusion, maintaining solution-diffusion tradeoff typical of functionalized membranes. In contrast, Motif B show that sulfonate groups shift radially toward the mid-region of the pore. This shift, especially for small bare cations, introduces steric constraints that weaken their interactions with the sulfonate groups, thereby enhancing hydration and lowering partitioning, while still maintaining their low self-diffusivity. These findings establish zwitterion dipole orientation as a powerful design lever for tuning cation selectivity in membrane systems and offer molecular-level insights for engineering next-generation ion separation materials.

Morishita, Kazuya [Univ. of Texas, Austin, TX (Uni↗

DOE OSTI2024

Experiments and gyrokinetic simulations of the nonlinear interaction between spinning magnetized plasma pressure filaments

A set of experiments using controlled, skin depth-sized plasma pressure filaments in close proximity have been carried out in a large linear magnetized plasma device. Two- and three-filament configurations have been used to determine the scale of cross field nonlinear interaction. When the filaments are separated by a distance of approximately five times the size of a single filament or less, a significant transfer of charge and energy occurs, leading to the generation of inter-filament electric fields. This has the effect of rotating the filaments and influencing the merging dynamics. Nonlinear gyrokinetic simulations using seeded filaments confirm the presence of unstable drift-Alfvén modes driven by the steep electron temperature gradient. When the filaments are within a few collisionless electron skin depths (separations twice the size of a single filament), the unstable perturbations drive the convective mixing of the density and temperature and rearrange the gradients such that they maximize in the region surrounding the filament bundle.

Sydora, R. D. (ORCID:0000000192543149)↗

NASA NTRS2004

Comparison of Rolling Moment Characteristics During Roll Oscillations for a Low and a High Aspect Ratio Configuration

Improvements in testing and modeling of nonlinear and unsteady aerodynamic effects for flight dynamics predictions of vehicle performance is critical to enable the design and implementation of new, innovative vehicle concepts. Any configuration which exhibits significant flow separation, nonlinear aerodynamics, control interactions or attempts maneuvering through one or more conditions such as these is, at present, a challenge to test, model or predict flight dynamic responses prior to flight. Even in flight test experiments, adequate models are not available to study and characterize the complex nonlinear and time-dependent flow effects occurring during portions of the maneuvering envelope. Traditionally, airplane designs have been conducted to avoid these areas of the flight envelope. Better understanding and characterization of these flight regimes may not only reduce risk and cost of flight test development programs, but also may pave the way for exploitation of those characteristics that increase airplane capabilities. One of the hurdles is that the nonlinear/unsteady effects appear to be configuration dependent. This paper compares some of the dynamic aerodynamic stability characteristics of two very different configurations - representative of a fighter and a transport airplane - during dynamic body-axis roll wind tunnel tests. The fighter model shows significant effects of oscillation frequency which are not as apparent for the transport configuration.

Brandon, Jay M.↗

DOE OSTI2014

Transit timing variations for planets co-orbiting in the horseshoe regime

Although not yet detected, pairs of exoplanets in 1:1 mean motion resonance probably exist. Low eccentricity, near-planar orbits, which in the comoving frame follow horseshoe trajectories, are one of the possible stable configurations. Here we study transit timing variations (TTVs) produced by mutual gravitational interaction of planets in this orbital architecture, with the goal to develop methods that can be used to recognize this case in observational data. In particular, we use a semi-analytic model to derive parametric constraints that should facilitate data analysis. We show that characteristic traits of the TTVs can directly constrain the (1) ratio of planetary masses and (2) their total mass (divided by that of the central star) as a function of the minimum angular separation as seen from the star. In an ideal case, when transits of both planets are observed and well characterized, the minimum angular separation can also be inferred from the data. As a result, parameters derived from the observed transit timing series alone can directly provide both planetary masses scaled to the central star mass.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2018

Hybrid Lithographic and DNA-Directed Assembly of a Configurable Plasmonic Metamaterial That Exhibits Electromagnetically Induced Transparency

Metamaterials are architectures that interact with light in novel ways by virtue of symmetry manipulation, and have opened a window into studying unprecedented light-matter interactions. However, they are commonly fabricated via lithographic methods, are usually static structures, and are limited in how they can react to external stimuli. Here we show that by combining lithographic techniques with DNA-based self-assembly methods, we can construct responsive plasmonic metamaterials that exhibit the plasmonic analog of an effect known as electromagnetically induced transparency (EIT), which can dramatically change their spectra upon motion of their constituent parts. Correlative scanning electron microscopy measurements, scattering dark-field microscopy, and computational simulations are performed on single assemblies to determine the relationship between their structures and spectral responses to a variety of external stimuli. The strength of the EIT-like effect in these assemblies can be tuned by precisely controlling the positioning of the plasmonic nanoparticles in these structures. For example, changing the ionic environment or dehydrating the sample will change the conformation of the DNA linkers and therefore the distance between the nanoparticles. Dark-field spectra of individual assemblies show peak shifts of up to many tens of nanometers upon DNA perturbations. This dynamic metamaterial represents a stepping stone toward state-of-the-art plasmonic sensing platforms and next-generation dynamic metamaterials.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Thermodynamics of order and randomness in dopant distributions inferred from atomically resolved imaging

Abstract Exploration of structure-property relationships as a function of dopant concentration is commonly based on mean field theories for solid solutions. However, such theories that work well for semiconductors tend to fail in materials with strong correlations, either in electronic behavior or chemical segregation. In these cases, the details of atomic arrangements are generally not explored and analyzed. The knowledge of the generative physics and chemistry of the material can obviate this problem, since defect configuration libraries as stochastic representation of atomic level structures can be generated, or parameters of mesoscopic thermodynamic models can be derived. To obtain such information for improved predictions, we use data from atomically resolved microscopic images that visualize complex structural correlations within the system and translate them into statistical mechanical models of structure formation. Given the significant uncertainties about the microscopic aspects of the material’s processing history along with the limited number of available images, we combine model optimization techniques with the principles of statistical hypothesis testing. We demonstrate the approach on data from a series of atomically-resolved scanning transmission electron microscopy images of Mo x Re 1- x S 2 at varying ratios of Mo/Re stoichiometries, for which we propose an effective interaction model that is then used to generate atomic configurations and make testable predictions at a range of concentrations and formation temperatures.

25 ENERGY STORAGE↗

DOE OSTI2016

2D dose distribution images of a hybrid low field MRI-γ detector

The proposed hybrid system is a combination of a low field MRI and dosimetric gel as a γ detector. The readout system is based on the polymerization process induced by the gel radiation. A gel dose map is obtained which represents the functional part of hybrid image alongside with the anatomical MRI one. Both images should be taken while the patient with a radiopharmaceutical is located inside the MRI system with a gel detector matrix. A relevant aspect of this proposal is that the dosimetric gel has never been used to acquire medical images. The results presented show the interaction of the {sup 99m}Tc source with the dosimetric gel simulated in Geant4. The purpose was to obtain the planar γ 2D-image. The different source configurations are studied to explore the ability of the gel as radiation detector through the following parameters; resolution, shape definition and radio-pharmaceutical concentration.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2019

Functional divergence caused by mutations in an energetic hotspot in ERK2

The most frequent extracellular signal-regulated kinase 2 (ERK2) mutation occurring in cancers is E322K (E-K). ERK2 E-K reverses a buried charge in the ERK2 common docking (CD) site, a region that binds activators, inhibitors, and substrates. Little is known about the cellular consequences associated with this mutation, other than apparent increases in tumor resistance to pathway inhibitors. ERK2 E-K, like the mutation of the preceding aspartate (ERK2 D321N [D-N]) known as the sevenmaker mutation, causes increased activity in cells and evades inactivation by dual-specificity phosphatases. As opposed to findings in cancer cells, in developmental assays in Drosophila , only ERK2 D-N displays a significant gain of function, revealing mutation-specific phenotypes. The crystal structure of ERK2 D-N is indistinguishable from that of wild-type protein, yet this mutant displays increased thermal stability. In contrast, the crystal structure of ERK2 E-K reveals profound structural changes, including disorder in the CD site and exposure of the activation loop phosphorylation sites, which likely account for the decreased thermal stability of the protein. These contiguous mutations in the CD site of ERK2 are both required for docking interactions but lead to unpredictably different functional outcomes. Overall, our results suggest that the CD site is in an energetically strained configuration, and this helps drive conformational changes at distal sites on ERK2 during docking interactions.

59 BASIC BIOLOGICAL SCIENCES↗