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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Cumulant methods for electron-phonon problems. I. Perturbative expansions

Here in this work, we investigate the ability of the cumulant expansion (CE) to capture one-particle spectral information in electron-phonon coupled systems at both zero and finite temperatures. In particular, we present a comprehensive study of the second- and fourth-order CEs for the one-dimensional Holstein model as compared with numerically exact methods. We investigate both finite sized systems as well as the approach to the thermodynamic limit, drawing distinctions, and connections between the behavior of systems in and away from the thermodynamic limit that enable a greater understanding of the ability of the CE to capture real-frequency information across the full range of wave vectors. We find that for zero electronic momentum, the spectral function is well described by the second-order CE at low and high temperatures. However, for nonzero electronic momenta, the CE is only accurate at high temperature. We analyze the fourth-order cumulant and find that while it improves the description of the short-time dynamics encoded in the one-particle Green's function, it can introduce divergences in the time domain as well as unphysical negative spectral weight in the spectral function. When well-behaved, the fourth-order CE does provide notable accurate corrections to the second-order CE. Finally, we use our results to comment on the use of the CE as a tool for calculating transport behavior in the realistic ab initio modeling of materials.

36 MATERIALS SCIENCE↗
NASA NTRS1996

The Surfaces of Pluto and Charon

Much of the surface of Pluto consists of high-albedo regions covered to an unknown depth by Beta-N2, contaminated with CH4, CO, and other molecules. A portion of the exposed surface appears to consist of solid H2O. The remainder is covered by lower albedo material of unknown composition. The N2 ice may occur as polar caps of large extent, leaving ices and other solids of lower volatility in the equatorial regions. The low-albedo material found primarily in the equatorial regions may consist in part of solid hydrocarbons and nitriles produced from N2 and CH4 in the atmosphere or in the surface ices. Alternatively, it may arise from deposition from impacting bodies and/or the chemistry of the impact process itself. Charon's surface is probably more compositionally uniform than that of Pluto, and is covered by H2O ice with possible contaminants or exposures of other materials that are as yet unidentified. The molecular ices discovered on Pluto and Charon have been identified from near-infrared spectra obtained with Earth-based telescopes. The quantitative interpretation of those data has been achieved through the computation of synthetic spectra using the Hapke scattering theory and the optical constants of various ices observed in the laboratory. Despite limitations imposed by the availability of laboratory data on ices in various mixtures, certain specific results have been obtained. It appears that CH4 and CO are trace constituents, and that some fraction of the CH4 (and probably the CO) on Pluto is dissolved in the matrix of solid N2. Pure CH4 probably also occurs on Pluto's surface, allowing direct access to the atmosphere. Study of the nitrogen absorption band at 2.148 micrometers shows that the temperature of the N2 in the present epoch is 40 +/-2 K. The global temperature regime of Pluto can be modeled from observations of the thermal flux at far-infrared and millimeter wavelengths. The low-albedo equatorial regions must be significantly warmer than the polar regions covered by N2 (at T = 40 K) to account for the total thermal flux measured. At the present season, the diurnal skin depth of the insolation-driven thermal wave is small, and the observed mm-wave fluxes may arise from a greater depth. Alternatively, the mm-wave flux may arise from the cool, sublimation source region. The surface microstructure in the regions covered by N2 ice is likely governed by the sintering properties of this highly volatile material. The observed nitrogen infrared band strength requires that expanses of the surface be covered with cm-sized crystals of N2. Grains of H2O ice on Charon, in contrast, are probably of order 50 micrometers in size, and do not metamorphose into larger grains at a significant rate. Because of the similarities in size, density, atmosphere and surface composition between Pluto and Neptune's satellite Triton, the surface structures observed by Voyager on Triton serve as a plausible paradigm for what might be expected on Pluto. Such crater forms, tectonic structures, aeolian features, cryovolcanic structures, and sublimation-degraded topography as are eventually observed on Pluto and Charon by spacecraft will give information on their interior compositions and structures, as well as on the temperature and wind regimes over the planet's extreme seasonal cycle.

Cruikshank, Dale P.↗
NASA NTRS2005

Lunar and Planetary Science XXXVI, Part 22

The Lunar and Planetary Science XXXVI, Part 22 is presented. The topics include: 1) Pressure Histories from Thin and Thick Shock-induced Melt Veins in Meteorites; 2) Nano-structured Minerals as Signature of Microbial Activity; 3) The Insoluble Carbonaceous Material of CM Chondrites as Possible Source of Discrete Organics During the Asteroidal Aqueous Phase; 4) Discovery of Abundant Presolar Silicates in Subgroups of Antarctic Micrometeorites; 5) Characteristics of a Seismometer for the LUNAR-A Penetrator; 6) Heating Experiments of the HaH 262 Eucrite and Implication for the Metamorphic History of Highly Metamorphosed Eucrites; 7) Measurements of Ejecta Velocity Distribution by a High-Speed Video Camera; 8) Petrological Comparison of Mongolian Jalanash Ureilite and Twelve Antarctic Ureilites; 9) Metallographic Cooling Rate of IVA Irons Revisited; 10) Inhomogeneous Temperature Distribution in Chondrules in Shock-Wave Heating Model; 11) Subsurface Weathering of Rocks and Soils at Gusev Crater; 12) Extinct Radioactivities in the Early Solar System and the Mean Age of the Galaxy; 13) Correlation of Rock Spectra with Quantitative Morphologic Indices: Evidence for a Single Rock Type at the Mars Pathfinder Landing Site; 14) Silicon Isotopic Ratios of Presolar Grains from Supernovae; 15) Current Status and Readiness on In-Situ Exploration of Asteroid Surface by MINERVA Rover in Hayabusa Mission; 16) Long Formation Period of Single CAI: Combination of O and Mg Isotope Distribution; 17) Supra-Canonical Initial 26Al/27Al Indicate a 105 Year Residence Time for CAIs in the Solar Proto-Planetary Disk; 18) Evolution of Mercury's Obliquity; 19) First Results from the Huygens Surface Science Package; 20) Polyhedral Serpentine Grains in CM Chondrites; 21) Mountainous Units in the Martian Gusev Highland Region: Volcanic, Tectonic, or Impact Related? 22) Petrography of Lunar Meteorite MET 01210, A New Basaltic Regolith Breccia; 23) Earth-Moon Impacts at ~300 Ma and ~500 Ma Ago; 24) Chemical and Isotopic Analyses of Apollo 16 Glasses: An Integrated Approach; 25) Measuring the Surfaces on Mars; 26) Melting in Martian Snowbanks; 27) The Effect of Ni on Fe-FeS Phase Relations: Implications for the Chemistry of the Martian Core; 28) Shorelines in the Western United States as Analogs for Hypothesized Shoreline Features on Mars; 29) Al and Ti Isotopic Ratios of Presolar SiC Grains of Type Z; 30) Physicochemical Conditions of Clinopyroxene Crystallization in the Parental Bodies of Ordinary Chondrites; 31) Metamorphosed CM and CI Carbonaceous Chondrites Could be from the Breakup of the Same Earth-crossing Asteroid; 32) Aqueous Alteration and Hydrogen Generation on Parent Bodies of Unequilibrated Ordinary Chondrites: Thermodynamic Modeling for the Semarkona Composition; and 33) Preliminary Analysis of Relative Abundances of Hydrothermal Alteration Products in the C1-N10, Y6-N19, and Yax-1_863.51 Impact Melt Samples, Chicxulub Structure, Mexico

Source record↗
DOE OSTI2024

Massive twistor worldline in electromagnetic fields

We study the (ambi-)twistor model for spinning particles interacting via electromagnetic field, as a toy model for studying classical dynamics of gravitating bodies including effects of both spins to all orders. We compute the momentum kick and spin kick up to one-loop order and show precisely how they are encoded in the classical eikonal. The all-orders-in-spin effects are encoded as a dynamical implementation of the Newman-Janis shift, and we find that the expansion in both spins can be resummed to simple expressions in special kinematic configurations, at least up to one-loop order. We confirm that the classical eikonal can be understood as the generator of canonical transformations that map the in-states of a scattering process to the out-states. We also remark that cut contributions for converting worldline propagators from time-symmetric to retarded amount to the iterated action of the leading eikonal at one-loop order.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Covariant spectator theory of n p scattering: Deuteron form factors

The deuteron form factors are calculated using two model wave functions obtained from the 2007 CST high precision fits to $np$ scattering data. Included in the calculation are a new class of isoscalar $np$ interaction currents which are automatically generated by the nuclear force model used in these fits. If the nuclear model WJC2 is used, a precision fit ($\chi^2$/datum $\eqsim1$) to the Sick Global Analysis (GA) of all $ed$ elastic scattering data can be obtained by adjusting the unknown off-shell nucleon form factors $F_3(Q^2)$ (discussed before) and $F_4(Q^2)$ (introduced in this paper), and predicting the high $Q^2$ behavior of the neutron charge form factor $G_{En}(Q^2)$ well beyond the region where it has been measured directly. Relativistic corrections, isoscalar interaction currents, and off-shell effects are defined, discussed, and their size displayed. A rationale for extending $ed$ elastic scattering measurements to higher $Q^2$ is presented.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Contact in the Unitary Fermi Gas across the Superfluid Phase Transition

A quantity known as the contact is a fundamental thermodynamic property of quantum many-body systems with short-range interactions. Determination of the temperature dependence of the contact for the unitary Fermi gas of infinite scattering length has been a major challenge, with different calculations yielding qualitatively different results. Here we use finite-temperature auxiliary-field quantum Monte Carlo (AFMC) methods on the lattice within the canonical ensemble to calculate the temperature dependence of the contact for the homogeneous spin-balanced unitary Fermi gas. We extrapolate to the continuum limit for 40, 66, and 114 particles, eliminating systematic errors due to finite-range effects. We observe a dramatic decrease in the contact as the superfluid critical temperature is approached from below, followed by a gradual weak decrease as the temperature increases in the normal phase. Our theoretical results are in excellent agreement with the most recent precision ultracold atomic gas experiments. Here, we also present results for the energy as a function of temperature in the continuum limit.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Determining the Ensemble N -Representability of Reduced Density Matrices

The N-representability problem for reduced density matrices remains a fundamental challenge in electronic structure theory. Following our previous work that employs a unitary-evolution algorithm based on an adaptive derivative-assembled pseudo-Trotter variational quantum algorithm to probe pure-state N-representability of reduced density matrices [J. Chem. Theory Comput. 2024, 20, 9968], in this work we propose a practical framework for determining the ensemble N-representability of a p-body matrix. This is accomplished using a purification strategy that embeds an ensemble state into a pure state defined on an extended Hilbert space, such that the reduced density matrices of the purified state reproduce those of the original ensemble. By iteratively applying variational unitaries to an initial purified state, the proposed algorithm minimizes the Hilbert-Schmidt distance between its p-body reduced density matrix and a specified target p-body matrix, which serves as a measure of the N-representability of the target. This methodology facilitates both error correction of defective ensemble reduced density matrices and quantum-state reconstruction on a quantum computer, offering a route for density-matrix refinement. We validate the algorithm with numerical simulations on systems of two, three, and four electrons in both simple models as well as molecular systems at finite temperature, demonstrating its robustness.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Benchmarking the multiconfigurational Hartree method by the exact wavefunction of two harmonically trapped bosons with contact interaction

Highlights: • Comparison of exact and numerical single-particle density matrices. • Benchmark for multiconfigurational Hartree. • Convergence for large number of orbitals. We consider two bosons in a one-dimensional harmonic trap, interacting by a contact potential, and compare the exact solution of this problem to a self-consistent numerical solution by using the multiconfigurational time-dependent Hartree (MCTDH) method. We thereby benchmark the predictions of the MCTDH method with a few-body problem that has an analytical solution for the most commonly experimentally realized interaction potential in ultracold quantum gases. It is found that exact ground state energy and first order correlations are accurately reproduced by MCTDH up to the intermediate dimensionless coupling strengths corresponding to typical background scattering lengths of magnetically trapped ultracold dilute Bose gases. For larger couplings, established for example by (a combination of) Feshbach resonances and optical trapping, the MCTDH approach overestimates the depth of the trap-induced correlation dip of first order correlations in position space, as well as overestimates the fragmentation, defined as the average relative occupation of orbitals other than the energetically lowest one. We anticipate that qualitatively similar features in the correlation function may arise for larger particle numbers, paving the way for a quantitative assessment of the accuracy of MCTDH by experiments with ultracold atoms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Filtering states with total spin on a quantum computer

Starting from a general wave-function described on a set of spins or qubits, we propose several quantum algorithms to extract the components of this state on eigenstates of total spin S 2 and its z component S z . The method plays the role of total spin projection and gives access to the amplitudes of the initial state on a total spin basis. Here, the different algorithms have various degrees of sophistication depending on the requested tasks. They can either solely project onto the subspace with good total spin or completely uplift the degeneracy in this subspace. In the former case, when the projection on the total spin j is made, we show that the number of operations for the projection can be reduced from a quadratic to a linear dependence in j. After each measurement, the state collapses to one of the spin eigenstates that could be used for postprocessing. For this reason, we call the method total quantum spin filtering.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Kolmogorov-Arnold wavefunctions

Here, this work investigates Kolmogorov-Arnold network-based (KAN) wave-function Ansätz as viable representations for quantum Monte Carlo simulations. Through systematic analysis of one-dimensional model systems, we evaluate their computational efficiency and representational power against established methods. Our numerical experiments suggest some efficient training methods and we explore how the computational cost scales with desired precision, particle number, and system parameters. Roughly speaking, KANs seem to be 10 times cheaper computationally than other neural-network-based Ansätz . We also introduce a novel approach for handling strong short-range potentials—a persistent challenge for many numerical techniques—which generalizes efficiently to higher-dimensional, physically relevant systems with short-ranged strong potentials common in atomic and nuclear physics.

1-dimensional systems↗
DOE OSTI2023

Pair Density Wave Order from Electron Repulsion

A pair density wave (PDW) is a superconductor whose order parameter is a periodic function of space, without an accompanying spatially uniform component. Since PDWs are not the outcome of a weak-coupling instability of a Fermi liquid, a generic pairing mechanism for PDW order has remained elusive. Here, we describe and solve models having robust PDW phases. To access the intermediate coupling limit, we invoke large-$N$ limits of Fermi liquids with repulsive BCS interactions that admit saddle point solutions. We show that the requirements for long-range PDW order are that the repulsive BCS couplings must be nonmonotonic in space and that their strength must exceed a threshold value. We obtain a phase diagram with both finite temperature transitions to PDW order and a $T = 0$ quantum critical point, where non-Fermi liquid behavior occurs.

2-dimensional systems↗
DOE OSTI2021

Temperature and Density on the Forsterite Liquid‐Vapor Phase Boundary

Abstract The physical processes during planet formation span a large range of pressures and temperatures. Giant impacts, such as the one that formed the Moon, achieve peak pressures of 100s of GPa. The peak shock states generate sufficient entropy such that subsequent decompression to low pressures intersects the liquid‐vapor phase boundary. The entire shock‐and‐release thermodynamic path must be calculated accurately in order to predict the post‐impact structures of planetary bodies. Forsterite (Mg 2 SiO 4 ) is a commonly used mineral to represent the mantles of differentiated bodies in hydrocode models of planetary collisions. Here, we performed shock experiments on the Sandia Z Machine to obtain the density and temperature of the liquid branch of the liquid‐vapor phase boundary of forsterite. This work is combined with previous work constraining pressure, density, temperature, and entropy of the forsterite principal Hugoniot. We find that the vapor curves in previous forsterite equation of state models used in giant impacts vary substantially from our experimental results, and we compare our results to a recently updated equation of state. We have also found that due to under‐predicted entropy production on the principal Hugoniot and elevated temperatures of the liquid vapor phase boundary of these past models, past impact studies may have underestimated vapor production. Furthermore, our results provide experimental support to the idea that giant impacts can transform much of the mantles of rocky planets into supercritical fluids.

58 GEOSCIENCES↗
DOE OSTI2020

Planck 2018 results XI. Polarized dust foregrounds

The study of polarized dust emission has become entwined with the analysis of the cosmic microwave background (CMB) polarization in the quest for the curl-like B-mode polarization from primordial gravitational waves and the low-multipole E-mode polarization associated with the reionization of the Universe. We used the new Planck PR3 maps to characterize Galactic dust emission at high latitudes as a foreground to the CMB polarization and use end-to-end simulations to compute uncertainties and assess the statistical significance of our measurements. We present Planck EE, BB, and TE power spectra of dust polarization at 353 GHz for a set of six nested high-Galactic-latitude sky regions covering from 24 to 71% of the sky. We present power-law fits to the angular power spectra, yielding evidence for statistically significant variations of the exponents over sky regions and a difference between the values for the EE and BB spectra, which for the largest sky region are α EE = -2.42 ± 0.02 and α BB = -2.54 ± 0.02, respectively. The spectra show that the TE correlation and E/B power asymmetry discovered by Planck extend to low multipoles that were not included in earlier Planck polarization papers due to residual data systematics. We also report evidence for a positive TB dust signal. Combining data from Planck and WMAP, we have determined the amplitudes and spectral energy distributions (SEDs) of polarized foregrounds, including the correlation between dust and synchrotron polarized emission, for the six sky regions as a function of multipole. This quantifies the challenge of the component-separation procedure that is required for measuring the low-ℓ reionization CMB E-mode signal and detecting the reionization and recombination peaks of primordial CMB B modes. The SED of polarized dust emission is fit well by a single-temperature modified black-body emission law from 353 GHz to below 70 GHz. For a dust temperature of 19.6 K, the mean dust spectral index for dust polarization is β d P = 1.53±0.02. The difference between indices for polarization and total intensity is β d P -β d I = 0.05±0.03. By fitting multi-frequency cross-spectra between Planck data at 100, 143, 217, and 353 GHz, we examine the correlation of the dust polarization maps across frequency. We find no evidence for a loss of correlation and provide lower limits to the correlation ratio that are tighter than values we derive from the correlation of the 217- and 353 GHz maps alone. If the Planck limit on decorrelation for the largest sky region applies to the smaller sky regions observed by sub-orbital experiments, then frequency decorrelation of dust polarization might not be a problem for CMB experiments aiming at a primordial B-mode detection limit on the tensor-to-scalar ratio r ≃ 0.01 at the recombination peak. However, the Planck sensitivity precludes identifying how difficult the component-separation problem will be for more ambitious experiments targeting lower limits on r.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Using spin alignment of inelastically excited nuclei in fast beams to assign spins: The spectroscopy of 13 O as a test case

Excited states in O 13 were investigated using inelastic scattering of an E / A = 69.5 MeV O 13 beam off of a Be 9 target. The excited states were identified in the invariant-mass spectra of the decay products. Both single-proton and sequential two-proton decays of the excited states were examined. Furthermore, for a number of the excited states, the protons were emitted with strong anisotropy where emissions transverse to the beam axis are favored. The measured proton-decay angular distributions were compared to predictions from distorted-wave Born-approximation calculations of the spin alignment which was shown to be largely independent of the excitation mechanism. The deduced O 13 level scheme is compared to ab initio no-core shell model with continuum predictions. The lowest-energy excited states decay isotropically consistent with predictions of strong proton 1 s 1 / 2 structure. Above these states in the level scheme, we observed a number of higher-spin states not predicted within the model. Possibly these are associated with rotational bands built on deformed cluster configurations predicted by antisymmetrized molecular dynamics calculations. The spin alignment mechanism is shown to be useful for making spin assignments and may have widespread use.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2011

Equatorial Oscillations in Jupiter's and Saturn's Atmospheres

Equatorial oscillations in the zonal-mean temperatures and zonal winds have been well documented in Earth's middle atmosphere. A growing body of evidence from ground-based and Cassini spacecraft observations indicates that such phenomena also occur in the stratospheres of Jupiter and Saturn. Earth-based midinfrared measurements spanning several decades have established that the equatorial stratospheric temperatures on Jupiter vary with a cycle of 4-5 years and on Saturn with a cycle of approximately 15 years. Spectra obtained by the Composite Infrared Spectrometer (CIRS) during the Cassini swingby at the end of 2000, with much better vertical resolution than the ground-based data, indicated a series of vertically stacked warm and cold anomalics at Jupiter's equator; a similar structurc was seen at Saturn's equator in CIRS limb measurements made in 2005, in the early phase of Cassini's orbital tour. The thermal wind equation implied similar patterns of mean zonal winds increasing and decreasing with altitude. On Saturn the peak-to-pcak amplitude of this variation was nearly 200 meters per second. The alternating vertical pattern of wanner and colder cquatorial tcmperatures and easterly and westerly tendencies of the zonal winds is seen in Earth's equatorial oscillations, where the pattern descends with time, The Cassini Jupiter and early Saturn observations were snapshots within a limited time interval, and they did not show the temporal evolution of the spatial patterns. However, more recent Saturn observations by CIRS (2010) and Cassini radio-occultation soundings (2009-2010) have provided an opportunity to follow the change of the temperature-zonal wind pattern, and they suggest there is descent, at a rate of roughly one scale height over four years. On Earth, the observed descent in the zonal-mean structure is associated with the absorption of a combination of vertically propagating waves with easlerly and westerly phase velocities. The peak-to-peak zonal wind amplitude in the oscillation pattern and the rate of descent constrain the absorbed wave flux of zonal momentum. On Saturn this is approximately 0.05 square meters per square seconds, which is comparable to if not greater than that associated with the terrestrial oscillations. We discuss possible candidates for the absorbed waves on Saturn. On Earth the wave forcing of the equatorial oscillation generales secondary circulations that can affcct the temperature and wind structure at latitudes well away from the equator, and we discuss possible evidence of that on Saturn.

Flasar, F. Michael↗
DOE OSTI2021

Sound speed measurements in silver shock compressed to 300 GPa: Solid-state transition, melting, and liquid-state response

To gain insight into the thermodynamic response of shock compressed Ag states corresponding to the face-centered-cubic (fcc) to body-centered-cubic (bcc) transformation and melting observed using in-situ x-ray diffraction (XRD) measurements, we present longitudinal sound speed results and their analysis in Ag at peak stresses ranging from 60 to 300 GPa. The measured sound speeds increased linearly with density compression to 171 GPa, showing that the sound speeds (and longitudinal moduli) in the fcc and bcc phases are very similar. Between 171 and 218 GPa, the sound speed dropped significantly, consistent with the melting reported using XRD measurements in shock compressed Ag. From 218 to 300 GPa, the increasing sound speeds and Hugoniot states provide a determination of the liquid phase Ag response. In particular, determination of the Grüneisen parameter (Γ) showed that the density – Grüneisen parameter product (ρΓ) for liquid Ag is constant, but differs significantly from that for solid Ag at ambient conditions. Furthermore, the Mie- Grüneisen equation of state can be used to describe the Hugoniot and off-Hugoniot response of liquid Ag.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2013

An Elevated Reservoir of Air Pollutants over the Mid-Atlantic States During the 2011 DISCOVER-AQ Campaign: Airborne Measurements and Numerical Simulations

During a classic heat wave with record high temperatures and poor air quality from July 18 to 23, 2011, an elevated reservoir of air pollutants was observed over and downwind of Baltimore, MD, with relatively clean conditions near the surface. Aircraft and ozonesonde measurements detected approximately 120 parts per billion by volume ozone at 800 meters altitude, but approximately 80 parts per billion by volume ozone near the surface. High concentrations of other pollutants were also observed around the ozone peak: approximately 300 parts per billion by volume CO at 1200 meters, approximately 2 parts per billion by volume NO2 at 800 meters, approximately 5 parts per billion by volume SO2 at 600 meters, and strong aerosol optical scattering (2 x 10 (sup 4) per meter) at 600 meters. These results suggest that the elevated reservoir is a mixture of automobile exhaust (high concentrations of O3, CO, and NO2) and power plant emissions (high SO2 and aerosols). Back trajectory calculations show a local stagnation event before the formation of this elevated reservoir. Forward trajectories suggest an influence on downwind air quality, supported by surface ozone observations on the next day over the downwind PA, NJ and NY area. Meteorological observations from aircraft and ozonesondes show a dramatic veering of wind direction from south to north within the lowest 5000 meters, implying that the development of the elevated reservoir was caused in part by the Chesapeake Bay breeze. Based on in situ observations, Community Air Quality Multi-scale Model (CMAQ) forecast simulations with 12 kilometers resolution overestimated surface ozone concentrations and failed to predict this elevated reservoir; however, CMAQ research simulations with 4 kilometers and 1.33 kilometers resolution more successfully reproduced this event. These results show that high resolution is essential for resolving coastal effects and predicting air quality for cities near major bodies of water such as Baltimore on the Chesapeake Bay and downwind areas in the Northeast.

ozone↗
NASA NTRS2013

Medicine Delivery Device with Integrated Sterilization and Detection

Sterile delivery devices can be created by integrating a medicine delivery instrument with surfaces that are coated with germicidal and anti-fouling material. This requires that a large-surface-area template be developed within a constrained volume to ensure good contact between the delivered medicine and the germicidal material. Both of these can be integrated using JPL-developed silicon nanotip or cryo-etch black silicon technologies with atomic layer deposition (ALD) coating of specific germicidal layers. The application of semiconductor processing techniques and technologies to the problems of fluid manipulation and delivery has enabled the integration of chemical, electrical, and mechanical manipulation of samples all within a single microfluidic device. This approach has been successfully applied at JPL to the automated processing, detection, and analysis of minute quantities (parts per trillion level) of biomaterials to develop instruments for in situ exploration or extraterrestrial bodies. The same nanofabrication techniques that are used to produce a microfluidics device are also capable of synthesizing extremely high-surface-area templates in precise locations, and coating those surfaces with conformal films to manipulate their surface properties. This methodology has been successfully applied at JPL to produce patterned and coated silicon nanotips (also known as black silicon) to manipulate the hydrophilicity of surfaces to direct the spreading of fluids in microdevices. JPL's ALD technique is an ideal method to produce the highly conformal coatings required for this type of application. Certain materials, such as TiO2, have germicidal and anti-fouling properties when they are illuminated with UV light. The proposed delivery device contacts medicine with this high-surface-area black silicon surface coated with a thin-film germicidal deposited conformally with ALD. The coating can also be illuminated with ultraviolet light for the purpose of sterilization or identification of the medicine itself. This constrained volume that is located immediately prior to delivery into a patient, ensures that the medicine delivery device is inherently sterile. An additional benefit to integrating a high-surface-area template within the fluid channel of a medicine delivery device is that one can envision a number of different functional coatings that could facilitate the capture and analysis of either microbial contaminants or the medicine itself. For example, one could attach antibodies or some other binding agent with a specific affinity to the silicon nanotip template. Once a target molecule or microbe is bound to the high-surface- area template, one could use an optical analytical technique such as fluorescence or adsorption to determine the identity and potentially the concentration of the species of interest. By illuminating the bound species from the back, it may also be possible to probe only the molecules with an evanescent wave, making detection of the species from the front side of the device much simpler.

Shearn, Michael J.↗