Termination-Property Coupling via Reversible Oxygen Functionalization of MXenes
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Binding of an adatom to a simple metal surface
The density functional formalism of Hohenberg and Kohn is used to investigate the energies, charge densities and forces which hold an adatom on the surface of a simple metal. The valence wavefunction of the adatom is fitted to the Herman-Skillman solutions at large distance and is simplified somewhat in the core region. The field of the ion is represented by the Ashcroft pseudopotential. For the metal the jellium model is used. Detailed calculations are carried out for a sodium adatom on a sodium surface. Simply juxtaposing adatom and surface gives a binding energy of about 1/3 eV. This value is approximately twice the surface energy per atom in the close-packed plane. Charge redistributions as determined variationally increase the binding energy by about 10%. The equilibrium distance for the adatom turns out to be 1.66 A from the surface, as compared with 1.52 A, the observed value for one-half the distance between the close-packed planes.
Huntington, H. B.↗
Ground Testing of the MISSE-16 Materials
The harsh space environment imposes very stringent requirements upon spacecraft materials, especially those located on exterior surfaces of space objects in low Earth orbit (LEO). As humankind moves from space exploration to space commercialization, these materials may have to last for 15–20 years without considerable degradation of their optical, electrical, mechanical, and thermal properties. Operational requirements dictate that these materials continue to function according to expectations. Hence, we must understand the effects of the space environment on materials currently in use as well as on untested materials. For the years, the Materials International Space Station Experiment Flight Facility (MISSE-FF) have flown many different materials to investigate the effect of LEO space weather exposure on the performance and durability of materials and devices. The MISSE-16 scientific team members plan to launch fifteen different novel and well-characterized spacecraft-relevant materials to the LEO environment for a duration of six months during the MISSE-16 mission. Changes in spectral reflectivity will be measured throughout the mission as the samples are exposed to the space environment. The same chemical damage the produces changes in optical reflectance also causes changes in numerous other physical properties such as electrical conductivity, mechanical strength, and chemical reactivity. Correlation of the changes in each of these properties as a function of radiation type, flux, and fluence allows various material properties to be inferred from one experimentally tractable measurement: color change. Flying identical test fixtures on the ram, zenith, and wake positions of the MISSE-FF, collecting spectrally resolved images of the materials, and concomitantly measuring the ambient space environment allows deconvolution of the material effects which occur as a result of exposure to neutral atomic oxygen (AO), unfiltered solar ultraviolet (UV) radiation, and electrons. The flight experiment will function as a ground truth reference for our team’s ongoing laboratory-based space weather-material interactions experiments. Comparison of the MISSE-16 data with extensive testing of “flight-duplicate” samples under simulated space weather conditions will enable development of chemical models for prediction of material degradation. This paper discusses preliminary results from the ground test campaign including measurements of UV/VIS/IR reflectance spectra, bidirectional reflectance distribution function (BRDF), surface potential decay, and surface morphology under electron and AO exposure.
Elena A. Plis↗
Determining the Transport of Magnetic Helicity and Free Energy in the Sun's Atmosphere
The most important factors determining solar coronal activity are believed to be the availability of magnetic free energy and the constraint of magnetic helicity conservation. Direct measurements of the helicity and magnetic free energy in the coronal volume are difficult, but their values may be estimated from measurements of the helicity and free energy transport rates through the photosphere. We examine these transport rates for a topologically open system such as the corona, in which the magnetic fields have a nonzero normal component at the boundaries, and derive a new formula for the helicity transport rate at the boundaries. In addition, we derive new expressions for helicity transport due to flux emergence/submergence versus photospheric horizontal motions. The key feature o four formulas is that they are manifestly gauge invariant. Our results are somewhat counterintuitive in that only the lamellar electric field produced by the surface potential transports helicity across boundaries, and the solenoidal electric field produced by a surface stream function does not contribute to the helicity transport. We discuss the physical interpretation of this result. Furthermore, we derive an expression for the free energy transport rate and show that a necessary condition for free energy transport across a boundary is the presence of a closed magnetic field at the surface, indicating that there are current systems within the volume. We discuss the implications of these results for using photospheric vector magnetic and velocity field measurements to derive the solar coronal helicity and magnetic free energy, which can then be used to constrain and drive models for coronal activity.
Schuck, Peter W.↗
First-and Second-Order Displacement Transfer Functions for Structural Shape Calculations Using Analytically Predicted Surface Strains
New first- and second-order displacement transfer functions have been developed for deformed shape calculations of nonuniform cross-sectional beam structures such as aircraft wings. The displacement transfer functions are expressed explicitly in terms of beam geometrical parameters and surface strains (uniaxial bending strains) obtained at equally spaced strain stations along the surface of the beam structure. By inputting the measured or analytically calculated surface strains into the displacement transfer functions, one could calculate local slopes, deflections, and cross-sectional twist angles of the nonuniform beam structure for mapping the overall structural deformed shapes for visual display. The accuracy of deformed shape calculations by the first- and second-order displacement transfer functions are determined by comparing these values to the analytically predicted values obtained from finite element analyses. This comparison shows that the new displacement transfer functions could quite accurately calculate the deformed shapes of tapered cantilever tubular beams with different tapered angles. The accuracy of the present displacement transfer functions also are compared to those of the previously developed displacement transfer functions.
Ko, William L.↗
Reduced Graphene Oxide Aerogels with Functionalization-Mediated Disordered Stacking for Sodium-Ion Batteries
Surface modified reduced graphene oxide (rGO) aerogels were synthesized using the hydrothermal method. Ethylene diamine (EDA) and α-cyclodextrin (CD) were used to functionalize the surface of the graphene oxide layers. The oxygen reduction and surface modification occurred in-situ during the hydrothermal self-assembly process. The chemical functionality and structure of the resulting ethylene diamine modified (rGO-EDA) and cyclodextrin modified (rGO-CD) aerogels as well as of the pristine unmodified rGO aerogel were studied using XPS, SEM, XRD, and SANS techniques. The overall surface composition showed a significant decrease in the oxygen content for all synthesized aerogels. The surface modified aerogels were characterized by a disordered stacking of the assembled rGO layers. The surface functionalities resulted in a broad distribution of the interlayer spacing and introduced structural heterogeneities. Such disordered structures can enable a better adsorption mechanism of the sodium ions. Coin cells based on the synthesized aerogels and sodium metal were assembled and tested at several charge and discharge rates. The correlation between the surface functionality of the rGO, the induced structural heterogeneities due to the disordered stacking, and the electrochemical performance of sodium-ion batteries were investigated. Operando XRD measurements were carried out during the battery cycling to investigate the adsorption or intercalation nature of the sodiation mechanism.
25 ENERGY STORAGE↗
Adhesion Between Volcanic Glass and Spacecraft Materials in an Airless Body Environment
The successful exploration of airless bodies, such as the Earth s moon, many smaller moons of the outer planets (including those of Mars) and asteroids, will depend on the development and implementation of effective dust mitigation strategies. The ultrahigh vacuum environment (UHV) on the surfaces of these bodies, coupled with constant ion and photon bombardment from the Sun and micrometeorite impacts (space weathering), makes dust adhesion to critical spacecraft systems a severe problem. As a result, the performance of thermal control surfaces, photovoltaics and mechanical systems can be seriously degraded even to the point of failure. The severe dust adhesion experienced in these environments is thought to be primarily due to two physical mechanisms, electrostatic attraction and high surface energies, but the dominant of these has yet to be determined. The experiments presented here aim to address which of these two mechanisms is dominant by quantifying the adhesion between common spacecraft materials (polycarbonate, FEP and PTFE Teflon, (DuPont) Ti-6-4) and a synthetic noritic volcanic glass, as a function of surface cleanliness and triboelectric charge transfer in a UHV environment. Adhesion force has been measured between pins of spacecraft materials and a plate of synthetic volcanic glass by determining the pull-off force with a torsion balance. Although no significant adhesion is observed directly as a result of high surface energies, the adhesion due to induced electrostatic charge is observed to increase with spacecraft material cleanliness, in some cases by over a factor of 10, although the increase is dependent on the particular material pair. The knowledge gained by these studies is envisioned to aid the development of new dust mitigation strategies and improve existing strategies by helping to identify and characterize mechanisms of glass to spacecraft adhesion for norite volcanic glass particles. Furthermore, the experience of the Apollo missions revealed that dust mitigation strategies must be subjected to high fidelity tests. To facilitate the effectiveness of ground-based testing of mitigation strategies, the issue of a pressure limit for high fidelity tests will be addressed.
Berkebile, Stephen↗
Laser surface fusion of plasma sprayed ceramic turbine seals
The thermal shock resistance of a ceramic layer is improved. An improved abradable lining that is deposited on a shroud forming a gas path seal in turbomachinery is emphasized. Improved thermal shock resistance of a shroud is effective through the deliberate introduction of 'benign' cracks. These are microcracks which will not propagate appreciably upon exposure to the thermal shock environment in which a turbine seal must function. Laser surface fusion treatment is used to introduce these microcracks. The ceramic surface is laser scanned to form a continuous dense layer. As this cools and solidifies, shrinkage results in the formation of a very fine crack network. The presence of this deliberately introduced fine crack network precludes the formation of a catastrophic crack during thermal shock exposure.
Wisander, D. W.↗
Excitation of Crossflow Instabilities in a Swept Wing Boundary Layer
The problem of crossflow receptivity is considered in the context of a canonical 3D boundary layer (viz., the swept Hiemenz boundary layer) and a swept airfoil used recently in the SWIFT flight experiment performed at Texas A&M University. First, Hiemenz flow is used to analyze localized receptivity due to a spanwise periodic array of small amplitude roughness elements, with the goal of quantifying the effects of array size and location. Excitation of crossflow modes via nonlocalized but deterministic distribution of surface nonuniformity is also considered and contrasted with roughness induced acoustic excitation of Tollmien-Schlichting waves. Finally, roughness measurements on the SWIFT model are used to model the effects of random, spatially distributed roughness of sufficiently small amplitude with the eventual goal of enabling predictions of initial crossflow disturbance amplitudes as functions of surface roughness parameters.
Carpenter, Mark H.↗
DFT modelling of explicit solid–solid interfaces in batteries: methods and challenges
Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades. By contrast, DFT modelling of explicit interfaces in batteries arguably lacks universally adopted methodology and needs further conceptual development. In this paper, we focus on solid–solid interfaces, which are ubiquitous not just in all-solid state batteries; liquid-electrolyte-based batteries often rely on thin, solid passivating films on electrode surfaces to function. We use metal anode calculations to illustrate that explicit interface models are critical for elucidating contact potentials, electric fields at interfaces, and kinetic stability with respect to parasitic reactions. The examples emphasize three key challenges: (1) the “dirty” nature of most battery electrode surfaces; (2) voltage calibration and control; and (3) the fact that interfacial structures are governed by kinetics, not thermodynamics. To meet these challenges, developing new computational techniques and importing insights from other electrochemical disciplines will be beneficial.
25 ENERGY STORAGE↗
HIGH STAR FORMATION RATES IN TURBULENT ATOMIC-DOMINATED GAS IN THE INTERACTING GALAXIES IC 2163 AND NGC 2207
CO observations of the interacting galaxies IC 2163 and NGC 2207 are combined with HI, H α , and 24 μ m observations to study the star formation rate (SFR) surface density as a function of the gas surface density. More than half of the high-SFR regions are HI dominated. When compared to other galaxies, these HI-dominated regions have excess SFRs relative to their molecular gas surface densities but normal SFRs relative to their total gas surface densities. The HI-dominated regions are mostly located in the outer part of NGC 2207 where the HI velocity dispersion is high, 40–50 km s{sup −1}. We suggest that the star-forming clouds in these regions have envelopes at lower densities than normal, making them predominantly atomic, and cores at higher densities than normal because of the high turbulent Mach numbers. This is consistent with theoretical predictions of a flattening in the density probability distribution function for compressive, high Mach number turbulence.
79 ASTRONOMY AND ASTROPHYSICS↗
On the Definition of Surface Potentials for Finite-Difference Operators
For a class of linear constant-coefficient finite-difference operators of the second order, we introduce the concepts similar to those of conventional single- and double-layer potentials for differential operators. The discrete potentials are defined completely independently of any notion related to the approximation of the continuous potentials on the grid. We rather use all approach based on differentiating, and then inverting the differentiation of a function with surface discontinuity of a particular kind, which is the most general way of introducing surface potentials in the theory of distributions. The resulting finite-difference "surface" potentials appear to be solutions of the corresponding continuous potentials. Primarily, this pertains to the possibility of representing a given solution to the homogeneous equation on the domain as a variety of surface potentials, with the density defined on the domain's boundary. At the same time the discrete surface potentials can be interpreted as one specific realization of the generalized potentials of Calderon's type, and consequently, their approximation properties can be studied independently in the framework of the difference potentials method by Ryaben'kii. The motivation for introducing and analyzing the discrete surface potentials was provided by the problems of active shielding and control of sound, in which the aforementioned source terms that drive the potentials are interpreted as the acoustic control sources that cancel out the unwanted noise on a predetermined region of interest.
Tsynkov, S. V.↗
External strain-enhanced cysteine enantiomeric separation ability on alloyed stepped surfaces
Using density functional theory with an accurate treatment of van der Waals interactions, we investigate the enantioselective recognition and separation of chiral molecules on stepped metal surfaces. Our calculations demonstrate that the separation ability of metal substrates can be significantly enhanced by surface decoration and external strain. For example, applying 2% tensile strain to the Ag-alloyed Au(532) surface leads to a dramatic increase (by 89%) in cysteine enantioselectivity as compared to that of pristine Au(532). Analysis on the computed binding energies shows that the interaction energy is the predominant factor that affects the separation efficiency in strongly bound systems. Furthermore our study presents a new strategy to modify the enantioselectivity of stepped metal surfaces and paves the way for exploring high efficiency chiral separation technology in pharmaceutical industry.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Unraveling the dynamics and structure of functionalized self-assembled monolayers on gold using 2D IR spectroscopy and MD simulations
Significance Self-assembled monolayers (SAMs) are a form of nanotechnology that enables the functionalization of surfaces with single layers of chemically designed structures having tuned properties. In contrast to the characterization of time-average static structures, it is challenging to measure the dynamic behavior of SAMs on the timescales of molecular motions, i.e. picoseconds. Here we combine 2D IR spectroscopy and molecular dynamics (MD) simulations to investigate alkyl chain monolayers functionalized with a head group. The dynamics reported by the head group are induced by the alkyl chain motions. For example, it was determined that SAMs with higher alkyl chain gauche defect content have faster dynamics caused by more frequent chain conformational fluctuations.
2D IR spectroscopy↗
Applying Machine Learning to Jet Noise Prediction
This presentation summarizes the application of machine learning to jet noise data in an effort to predict the resulting noise from the interaction between a jet and a hard surface. The Aero-Acoustic Propulsion Laboratory at the NASA Glenn Research Center has acquired the noise resulting from the interaction between a jet and metal plate over a range of surface placements (e.g. plate lengths and positions) and a range of jet flow configurations. For each configuration, the noise was measured at 24 observer locations via a microphone array centered around the jet nozzle. An artificial neural network developed with Keras and TensorFlow was trained on the data to predict an 88-band spectrum as a function of surface placement, jet conditions, and observer location. Analysis of the machine learning models provide insight into which experimental parameters contribute more to the noise and which parameters could potentially be removed entirely to simplify future experiments. Preliminary results will be discussed and presented via a live demonstration of the software, which outputs a sound spectrum in real-time with user-inputted jet-surface configurations.
Dowdall, Jonny↗
Plotting program for aerodynamic lifting surface theory
A description of and users manual for a USA FORTRAN IV computer program which plots the planform and control points of a wing are presented. The program also plots some of the configuration data such as the aspect ratio. The planform data is stored on a disc file which is created by a geometry program. This program, the geometry program, and several other programs are used together in the analysis of lifting, thin wings in steady, subsonic flow according to a kernel function lifting surface theory.
Medan, R. T.↗
Hydrogen retention in lithium and lithium oxide films
Pure lithium (Li) surfaces are difficult to maintain in fusion devices due to rapid oxide formation, therefore, parameterizing and understanding the mechanisms of hydrogen (H, D) retention in lithium oxide (Li 2 O) in addition to pure Li is crucial for Li plasma-facing material applications. To compare H retention in Li and Li 2 O films, measurements were made as a function of surface temperature (90–520 K) under ultrahigh vacuum (UHV) conditions using temperature programmed desorption (TPD). In both cases, the total retention dropped with surface temperature, from 95% at 90 K to 35% at 520 K Li 2 O films retained H in similar amounts as pure Li. Finally, Molecular Dynamics (MD) modeling was used to elucidate the mechanisms of H retention, and results were consistent with experiments in terms of both retention fraction and the drop of retention with temperature.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Active mechanisorption driven by pumping cassettes
Pumping macrocycles onto surfaces Numerous chemical processes, ranging from water purification to catalysis, involve sorption of small molecules onto surfaces. Typically, spontaneous attractive interactions favor the binding event. Feng et al . report a mechanisorption process that requires redox manipulations to pump macrocycles from bulk solution onto axles immobilized on a metal-organic framework. The resulting rotaxanes store energy through nonequilibrium charge concentration in their mechanical bonds. Ultimately, the technique could also prove useful for actively partitioning compounds with particular functionality between surface and bulk environments. —JSY
Science & Technology - Other Topics↗