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At least 469 records · Page 26

A high-level ab initio study of the anionic hydrogen-bonded complexes FH-CN(-), FH-NC(-), H2O-CN(-), and H2O-NC(-)

HF, H2O, CN- and their hydrogen-bonded complexes were studied using state-of-the-art ab initio quantum mechanical methods. A large Gaussian one particle basis set consisting of triple zeta plus double polarization plus diffuse s and p functions (TZ2P + diffuse) was used. The theoretical methods employed include self consistent field, second order Moller-Plesset perturbation theory, singles and doubles configuration interaction theory and the singles and doubles coupled cluster approach. The FH-CN- and FH-NC- and H2O-CN-, H2O-NC- pairs of complexes are found to be essentially isoenergetic. The first pair of complexes are predicted to be bound by approx. 24 kcal/mole and the latter pair bound by approximately 15 kcal/mole. The ab initio binding energies are in good agreement with the experimental values. The two being shorter than the analogous C-N hydrogen bond. The infrared (IR) spectra of the two pairs of complexes are also very similar, though a severe perturbation of the potential energy surface by proton exchange means that the accurate prediction of the band center of the most intense IR mode requires a high level of electronic structure theory as well as a complete treatment of anharmonic effects. The bonding of anionic hydrogen-bonded complexes is discussed and contrasted with that of neutral hydrogen-bonded complexes.

Lee, Timothy J.↗

Precipitating Condensation Clouds in Substellar Atmospheres

We present a method to calculate vertical profiles of particle size distributions in condensation clouds of giant planets and brown dwarfs. The method assumes a balance between turbulent diffusion and precipitation in horizontally uniform cloud decks. Calculations for the Jovian ammonia cloud are compared with previous methods. An adjustable parameter describing the efficiency of precipitation allows the new model to span the range of predictions from previous models. Calculations for the Jovian ammonia cloud are found to be consistent with observational constraints. Example calculations are provided for water, silicate, and iron clouds on brown dwarfs and on a cool extrasolar giant planet.

Ackerman, Andrew S.↗

Sensitivity of Single-Scattering Properties to Precipitation Particle Meltwater Geometry for GPM Passive Microwave and Radar Remote Sensing Applications

The objective of the current work is to describe the microwave single-scattering properties of partially melted ice-phase precipitation particles using physically-based computational methods, taking into full account the varied geometries of the initially “dry” ice particles and the distributions of liquid water that develop during the melting process. Ultimately, the bulk properties of ensembles of these partially-melted particles will be included in “scattering tables” to support radar and combined radar-radiometer remote sensing of precipitation. A meshless Lagrangian melting procedure (snowMELT) based on smoothed-particle hydrodynamics is applied to both spherical and finely-structured ice particle models to describe the full evolution of the particles from dry ice particles to liquid drops. The melting of spherical ice particles using snowMELT is compared to an alternative continuum physics model to validate melt times and internal thermodynamics. The discrete dipole approximation is then utilized to calculate the single-scattering properties of different mixed-phase particles throughout the melting process. The sensitivities of particle single-scattering properties to thermodynamic and hydrodynamic assumptions in snowMELT are explored, and the implications for combined radar-radiometer precipitation remote sensing from GPM are discussed.

William S Olson↗

Extra-corporeal blood access, sensing, and radiation methods and apparatuses

The described invention is related to extra-corporeal blood access and radiation methods and apparatuses and, in particular, to subjecting flowing blood to energy in variety of forms, including radiation, electromagnetic force fields or atomic particles. It is directed to methods and apparatuses for accessing flowing blood and for subjecting the blood to electrical conductive, electrostatic or electromagnetic fields or for radiating the blood with some type of radiation, e.g., radio waves, ultrasonic or audio waves, microwaves, IR rays, visible light, UV radiation, x-rays, alpha, beta or gamma rays. An apparatus is employed which includes one or more access ports or windows for radiating blood and/or for sensing/analyzing blood. This invention is useful for killing viruses and bacteria in blood, monitoring blood for medical purposes, genetic modification of blood, and analyzing and/or treating blood components.

Castle, Kent D.↗

Efficient Formation of Stratospheric Aerosol for Climate Engineering by Emission of Condensible Vapor from Aircraft

Recent analysis suggests that the effectiveness of stratospheric aerosol climate engineering through emission of non-condensable vapors such as SO2 is limited because the slow conversion to H2SO4 tends to produce aerosol particles that are too large; SO2 injection may be so inefficient that it is difficult to counteract the radiative forcing due to a CO2 doubling. Here we describe an alternate method in which aerosol is formed rapidly in the plume following injection of H2SO4, a condensable vapor, from an aircraft. This method gives better control of particle size and can produce larger radiative forcing with lower sulfur loadings than SO2 injection. Relative to SO2 injection, it may reduce some of the adverse effects of geoengineering such as radiative heating of the lower stratosphere. This method does not, however, alter the fact that such a geoengineered radiative forcing can, at best, only partially compensate for the climate changes produced by CO2.

Pierce, Jeffrey R.↗

The relationship between pressure-based and density-based algorithms

The PISO, pressure-based algorithm, is compared with implicit time-marching systems to ascertain their similarities and differences. Both methods are expressed in vector form for comparison purposes. The vector form of the PISO method is triangular, allowing an uncoupled solution procedure, while the Euler implicit method requires the simultaneous solution of all equations. Upwind differencing is performed according to the direction of the eigenvalues in both systems, but this is the particle velocity in the PISO method and the acoustic velocity in the Euler method. Vector stability calculations show that the PISO method is conditionally stable depending on the time step, but that it provides adequate damping at small time steps to enable good convergence. Unconditional stability can be provided by retaining the energy coupling terms in the time derivative. Transforming the Euler implicit equations to the PISO variables along with a modification of the time derivatives gives the density-based method the same amplification factors at low speeds as the pressure-based method without affecting their behavior at high speeds.

Merkle, Charles L.↗

Radiation shielding methods

System aids in charged-particle radiation transport analysis and shielding design. System can be adapted for shielding design and analysis in any charged-particle radiation environment.

Davis, H. S.↗

Packing and flow particle simulations

Granular material is present across natural and industrial processes on Earth and other planets. Granular particles show up in space exploration (lunar regolith), avalanches (boulders), food (coffee), construction (concrete powder) and manufacturing (additive manufacturing powder, battery slurries). Important phenomena emerge from large collections of granular particles. The size scales of the particles in granular material, 10 μm diameter or larger, makes particle-based simulations a tractable computational method. This seminar will present the packing and flow of granular matter using particle-based discrete element modeling simulations. Particles modeled with rotational friction only require as few as 2.6 contacts for mechanical stability, as opposed to 6 contacts for frictionless particles. Optimal parameters for in-space manufacturing particulate material are identified. Specifically, the maximum density and contacts occurs for a large-to-small particle volume ratio of 0.265. Stress and contact fabric fluctuations of flowing dry granular matter have power-law scaling with strain rate, and a kink. The pressure-dependent slope change kink could identify the transition between slower, quasistatic and faster, inertial flows.

granular↗

Packing and flow particle simulations

Granular material is present across natural and industrial processes on Earth and other planets. Granular particles show up in space exploration (lunar regolith), avalanches (boulders), food (coffee), construction (concrete powder) and manufacturing (additive manufacturing powder, battery slurries). Important phenomena emerge from large collections of granular particles. The size scales of the particles in granular material, 10 μm diameter or larger, makes particle-based simulations a tractable computational method. This seminar will present the packing and flow of granular matter using particle-based discrete element modeling simulations. Particles modeled with rotational friction only require as few as 2.6 contacts for mechanical stability, as opposed to 6 contacts for frictionless particles. Optimal parameters for in-space manufacturing particulate material are identified. Specifically, the maximum density and contacts occurs for a large-to-small particle volume ratio of 0.265. Stress and contact fabric fluctuations of flowing dry granular matter have power-law scaling with strain rate, and a kink. The pressure-dependent slope change kink could identify the transition between slower, quasistatic and faster, inertial flows.

granular↗

Particle sizing by weighted measurements of scattered light

A description is given of a measurement method, applicable to a poly-dispersion of particles, in which the intensity of scattered light at any angle is weighted by a factor proportional to that angle. Determination is then made of four angles at which the weighted intensity is four fractions of the maximum intensity. These yield four characteristic diameters, i.e., the diameters of the volume/area mean (D sub 32 the Sauter mean) and the volume/diameter mean (D sub 31); the diameters at cumulative volume fractions of 0.5 (D sub v0.5 the volume median) and 0.75 (D sub v0.75). They also yield the volume dispersion of diameters. Mie scattering computations show that an average diameter less than three micrometers cannot be accurately measured. The results are relatively insensitive to extraneous background light and to the nature of the diameter distribution. Also described is an experimental method of verifying the conclusions by using two microscopic slides coated with polystyrene microspheres to simulate the particles and the background.

Buchele, Donald R.↗

Electric-field-driven Phenomena for Manipulating Particles in Micro-Devices

Compared to other available methods, ac dielectrophoresis is particularly well-suited for the manipulation of minute particles in micro- and nano-fluidics. The essential advantage of this technique is that an ac field at a sufficiently high frequency suppresses unwanted electric effects in a liquid. To date very little has been achieved towards understanding the micro-scale field-and shear driven behavior of a suspension in that, the concepts currently favored for the design and operation of dielectrophoretic micro-devices adopt the approach used for macro-scale electric filters. This strategy considers the trend of the field-induced particle motions by computing the spatial distribution of the field strength over a channel as if it were filled only with a liquid and then evaluating the direction of the dielectrophoretic force, exerted on a single particle placed in the liquid. However, the exposure of suspended particles to a field generates not only the dielectrophoretic force acting on each of these particles, but also the dipolar interactions of the particles due to their polarization. Furthermore, the field-driven motion of the particles is accompanied by their hydrodynamic interactions. We present the results of our experimental and theoretical studies which indicate that, under certain conditions, these long-range electrical and hydrodynamic interparticle interactions drastically affect the suspension behavior in a micro-channel due to its small dimensions.

Khusid, Boris↗

Mass analysis of neutral particles and ions released during electrical breakdowns on spacecraft surfaces

Charged-particle fluxes from breakdown events were studied. Methods to measure mass spectra and total emitted flux of neutral particles were developed. The design and construction of the specialized mass spectrometer was completed. Electrical breakdowns were initiated by a movable blunt contact touching the insulating surface. The contact discharge apparatus was used for final development of two different high-speed recording systems and for measurements of the composition of the materials given off by the discharge. It was shown that intense instantaneous fluxes of neutral particles were released from the sites of electrical breakdown events. A laser micropulse mass analyzer showed that visible discoloration at breakdown sites were correllated with the presence of iron on the polymer side of the film, presumably caused by punch-through to the Inconel backing. Kapton samples irradiated by an oxygen ion beam were tested. The irradiated samples were free of surface hydrocarbon contamination but otherwise behaved in the same way as the Kapton samples tested earlier. Only the two samples exposed to oxygen ion bombardment were relatively clean. This indicates an additional variable that should be considered when testing spacecraft materials in the laboratory.

Kendall, B. R. F.↗

Observations of Precipitation Size and Fall Speed Characteristics within Coexisting Rain and Wet Snow

Ground-based measurements of particle size and fall speed distributions using a Particle Size and Velocity (PARSIVEL) disdrometer are compa red among samples obtained in mixed precipitation (rain and wet snow) and rain in the Oregon Cascade Mountains and in dry snow in the Rock y Mountains of Colorado. Coexisting rain and snow particles are distinguished using a classification method based on their size and fall sp eed properties. The bimodal distribution of the particles' joint fall speed-size characteristics at air temperatures from 0.5 to 0 C suggests that wet-snow particles quickly make a transition to rain once mel ting has progressed sufficiently. As air temperatures increase to 1.5 C, the reduction in the number of very large aggregates with a diame ter > 10 mm coincides with the appearance of rain particles larger than 6 mm. In this setting. very large raindrops appear to be the result of aggregates melting with minimal breakup rather than formation by c oalescence. In contrast to dry snow and rain, the fall speed for wet snow has a much weaker correlation between increasing size and increasing fall speed. Wet snow has a larger standard deviation of fall spee d (120%-230% relative to dry snow) for a given particle size. The ave rage fall speed for observed wet-snow particles with a diameter great er than or equal to 2.4 mm is 2 m/s with a standard deviation of 0.8 m/s. The large standard deviation is likely related to the coexistence of particles of similar physical size with different percentages of melting. These results suggest that different particle sizes are not required for aggregation since wet-snow particles of the same size can have different fall speeds. Given the large standard deviation of fa ll speeds in wet snow, the collision efficiency for wet snow is likely larger than that of dry snow. For particle sizes between 1 and 10 mm in diameter within mixed precipitation, rain constituted I % of the particles by volume within the isothermal layer at 0 C and 4% of the particles by volume for the region just below the isothermal layer where air temperatures rise from 0" to 0.5"C. As air temperatures increa sed above 0.5 C, the relative proportions of rain versus snow particl es shift dramatically and raindrops become dominant. The value of 0.5 C for the sharp transition in volume fraction from snow to rain is sl ightly lower than the range from 1 .l to 1.7 C often used in hydrolog ical models.

Yuter, Sandra E.↗