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DOE OSTI2018

Predicting the glass transition temperature and viscosity of secondary organic material using molecular composition

Secondary organic aerosol (SOA) accounts for a large fraction of submicron particles in the atmosphere. SOA can occur in amorphous solid or semi-solid phase states depending on chemical composition, relative humidity (RH), and temperature. The phase transition between amorphous solid and semi-solid states occurs at the glass transition temperature ( T g ). We have recently developed a method to estimate T g of pure compounds containing carbon, hydrogen, and oxygen atoms (CHO compounds) with molar mass less than 450 g mol -1 based on their molar mass and atomic O : C ratio. In this study, we refine and extend this method for CH and CHO compounds with molar mass up to ~1100 g mol -1 using the number of carbon, hydrogen, and oxygen atoms. We predict viscosity from the T g -scaled Arrhenius plot of fragility (viscosity vs. T g / T ) as a function of the fragility parameter D . We compiled D values of organic compounds from the literature and found that D approaches a lower limit of ~10 (±1.7) as the molar mass increases. We estimated the viscosity of α -pinene and isoprene SOA as a function of RH by accounting for the hygroscopic growth of SOA and applying the Gordon–Taylor mixing rule, reproducing previously published experimental measurements very well. Sensitivity studies were conducted to evaluate impacts of T g , D , the hygroscopicity parameter ( κ ), and the Gordon–Taylor constant on viscosity predictions. The viscosity of toluene SOA was predicted using the elemental composition obtained by high-resolution mass spectrometry (HRMS), resulting in a good agreement with the measured viscosity. We also estimated the viscosity of biomass burning particles using the chemical composition measured by HRMS with two different ionization techniques: electrospray ionization (ESI) and atmospheric pressure photoionization (APPI). Due to differences in detected organic compounds and signal intensity, predicted viscosities at low RH based on ESI and APPI measurements differ by 2–5 orders of magnitude. Complementary measurements of viscosity and chemical composition are desired to further constrain RH-dependent viscosity in future studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1991

Maximum-entropy probability distributions under Lp-norm constraints

Continuous probability density functions and discrete probability mass functions are tabulated which maximize the differential entropy or absolute entropy, respectively, among all probability distributions with a given L sub p norm (i.e., a given pth absolute moment when p is a finite integer) and unconstrained or constrained value set. Expressions for the maximum entropy are evaluated as functions of the L sub p norm. The most interesting results are obtained and plotted for unconstrained (real valued) continuous random variables and for integer valued discrete random variables. The maximum entropy expressions are obtained in closed form for unconstrained continuous random variables, and in this case there is a simple straight line relationship between the maximum differential entropy and the logarithm of the L sub p norm. Corresponding expressions for arbitrary discrete and constrained continuous random variables are given parametrically; closed form expressions are available only for special cases. However, simpler alternative bounds on the maximum entropy of integer valued discrete random variables are obtained by applying the differential entropy results to continuous random variables which approximate the integer valued random variables in a natural manner. All the results are presented in an integrated framework that includes continuous and discrete random variables, constraints on the permissible value set, and all possible values of p. Understanding such as this is useful in evaluating the performance of data compression schemes.

Dolinar, S.↗

DOE OSTI2018

Differential capacity of kaolinite and birnessite to protect surface associated proteins against thermal degradation

Not Available

Chacon, Stephany S. (ORCID:0000000175999152)↗

NASA NTRS1985

External calibration of SIR-B imagery with area-extended and point targets

Data-takes on two ascending orbits of the Shuttle Imaging Radar-B (SIR-B) over an agricultural test site in west-central Illinois were used to establish end-to-end transfer functions for conversion of the digital numbers on the 8-bit image to values of the radar backscattering coefficient sigma sup 0 (sq m/sq. m) in dB. The transfer function for each data-take was defined by the SIR-B response to an array of six calibrated point targets of known radar cross-section (transponders) and to a large number of area-extended targets also with known radar cross-section as measured by externally calibrated, truck-mounted scatterometers. The radar cross-section of each transponder at the SIR-B center frequency was measured on an antenna range as a function of local angle of incidence. Two truck-mounted scatterometers observed 20 to 80 agricultural fields daily at 1.6 GHz with HH polarization and at azimuth viewing angles and incidence angles equivalent to those of the SIR-B. The form of the transfer function is completely defined by the SIR-B receiver and the incoherent averaging procedure incorporated into production of the standard SIR-B image product.

Dobson, M. C.↗

NASA NTRS1978

Characterization of acoustic disturbances in linearly sheared flows

The equation describing the plane wave propagation, the stability, or the rectangular duct mode characteristics in a compressible inviscid linearly sheared parallel, but otherwise homogeneous flow, is shown to be reducible to Whittaker's equation. The resulting solutions, which are real, viewed as functions of two variables, depend on a parameter and an argument, the values of which have precise physical meanings depending on the problem. The exact solutions in terms of Whittaker functions are used to obtain a number of known results of plane wave propagation and stability in linearly sheared flows as limiting cases in which the speed of sound goes to infinity (incompressible limit) or the shear layer thickness, or wave number, goes to zero (vortex sheet limit). The usefulness of the exact solutions is then discussed in connection with the problems of plane wave propagation and the stability of a finite thickness layer with a linear velocity profile.

Koutsoyannis, S. P.↗

NASA NTRS1989

Spline function approximation for velocimeter Doppler frequency measurement

A spline function approximation approach for measuring the Doppler spectral peak frequency in a laser Doppler velocimeter system is presented. The processor is designed for signal bursts with mean Doppler shift frequencies up to 100 MHz, input turbulence up to 20 percent, and photon counts as low as 300. The frequency-domain processor uses a bank of digital bandpass filters for the capture of the energy spectrum of each signal burst. The average values of the filter output energies, as a function of normalized frequency, are modeled as deterministic spline functions which are linearly weighted to evaluate the spectral peak location associated with the Doppler shift. The weighting coefficients are chosen to minimize the mean square error. Performance evaluation by simulation yields average errors in estimating mean Doppler frequencies within 0.5 percent for poor signal-to-noise conditions associated with a low photon count of 300 photons/burst.

Savakis, Andreas E.↗

NASA NTRS1995

The effect of sensor spacing on wind measurements at the Shuttle Landing Facility

This document presents results of a field study of the effect of sensor spacing on the validity of wind measurements at the Space Shuttle landing Facility (SLF). Standard measurements are made at one second intervals from 30 foot (9.1m) towers located 500 feet (152m) from the SLF centerline. The centerline winds are not exactly the same as those measured by the towers. This study quantifies the differences as a function of statistics of the observed winds and distance between the measurements and points of interest. The field program used logarithmically spaced portable wind towers to measure wind speed and direction over a range of conditions. Correlations, spectra, moments, and structure functions were computed. A universal normalization for structure functions was devised. The normalized structure functions increase as the 2/3 power of separation distance until an asymptotic value is approached. This occurs at spacings of several hundred feet (about 100m). At larger spacings, the structure functions are bounded by the asymptote. This enables quantitative estimates of the expected differences between the winds at the measurement point and the points of interest to be made from the measured wind statistics. A procedure is provided for making these estimates.

Merceret, Francis J.↗

DOE OSTI2019

A Semi-Empirical Framework for Interpreting Traveling Wave Ion Mobility Arrival Time Distributions

The inherent structural heterogeneity of biomolecules is an important biophysical property that is essential to their function, but is challenging to characterize experimentally. We present a workflow that rapidly and quantitatively assesses the conformational heterogeneity of peptides and proteins in the gas phase using traveling wave ion mobility (TWIM) arrival time distributions (ATDs). We have established a set of semi-empirical equations that model the TWIM ATD peak width and resolution across a wide range of wave amplitudes (V) and wave velocities (v). In addition, a conformational broadening parameter, δ, can be extracted from this analysis that reports on the contribution of conformational heterogeneity to the broadening of TWIM ATD peak width during ion mobility separation. We use this δ value to evaluate the conformational heterogeneity of a set of helical peptides, and our analysis correlates well with previous peak width observations reported for these ions. Furthermore, we use molecular dynamics simulations to independently investigate the general flexibility of these peptides in the gas phase, and generate similar trends found in experimental TWIM data. Finally, we extended our analysis to Avidin, a 64-kDa homotetramer, and quantify the structural heterogeneity of this intact complex using TWIM ATD data as a function of cross-linking. We observe an initial reduction in δ values as a function of cross-linker concentration, demonstrating the sensitivity of our δ value analysis to changes in flexibility of the assembly. .

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS2005

Quadratic Programming for Allocating Control Effort

A computer program calculates an optimal allocation of control effort in a system that includes redundant control actuators. The program implements an iterative (but otherwise single-stage) algorithm of the quadratic-programming type. In general, in the quadratic-programming problem, one seeks the values of a set of variables that minimize a quadratic cost function, subject to a set of linear equality and inequality constraints. In this program, the cost function combines control effort (typically quantified in terms of energy or fuel consumed) and control residuals (differences between commanded and sensed values of variables to be controlled). In comparison with prior control-allocation software, this program offers approximately equal accuracy but much greater computational efficiency. In addition, this program offers flexibility, robustness to actuation failures, and a capability for selective enforcement of control requirements. The computational efficiency of this program makes it suitable for such complex, real-time applications as controlling redundant aircraft actuators or redundant spacecraft thrusters. The program is written in the C language for execution in a UNIX operating system.

Singh, Gurkirpal↗

NASA NTRS2005

Linear Stability Analysis of Gravitational Effects on a Low-Density Gas Jet Injected into a High-Density Medium

Lawson, Anthony L.↗

NASA NTRS2001

Instability Analysis of a Low-Density Gas Jet Injected into a High-Density Gas

The objective of this study was to determine the effects of buoyancy on the absolute instability of low-density gas jets injected into high-density gas mediums. Most of the existing analyses of low-density gas jets injected into a high-density ambient have been carried out neglecting effects of gravity. In order to investigate the influence of gravity on the near-injector development of the flow, a linear temporal stability analysis and a spatio-temporal stability analysis of a low-density round jet injected into a high-density ambient gas were performed. The flow was assumed to be isothermal and locally parallel; viscous and diffusive effects were ignored. The variables were represented as the sum of the mean value and a normal-mode small disturbance. An ordinary differential equation governing the amplitude of the pressure disturbance was derived. The velocity and density profiles in the shear layer, and the Froude number (signifying the effects of gravity) were the three important parameters in this equation. Together with the boundary conditions, an eigenvalue problem was formulated. Assuming that the velocity and density profiles in the shear layer to be represented by hyperbolic tangent functions, the eigenvalue problem was solved for various values of Froude number. The temporal growth rates and the phase velocity of the disturbances were obtained. It was found that the presence of variable density within the shear layer resulted in an increase in the temporal amplification rate of the disturbances and an increase in the range of unstable frequencies, accompanied by a reduction in the phase velocities of the disturbances. Also, the temporal growth rates of the disturbances were increased as the Froude number was reduced (i.e. gravitational effects increased), indicating the destabilizing role played by gravity. The spatio-temporal stability analysis was performed to determine the nature of the absolute instability of the jet. The roles of the density ratio, Froude number, Schmidt number, and the lateral shift between the density and velocity profiles on the jet s absolute instability were determined. Comparisons of the results with previous experimental studies show good agreement when the effects of these variables are combined together. Thus, the combination of these variables determines how absolutely unstable the jet will be. Experiments were carried out to observe the qualitative differences between a round low-density gas jet injected into a high-density gas (helium jet injected into air) and a round constant density jet (air jet injected into air). Flow visualizations and velocity measurements in the near-injector region of the helium jet show more mixing and spreading of the helium jet than the air jet. The vortex structures develop and contribute to the jet spreading causing the helium jet to oscillate.

Lawson, Anthony Layiwola↗

NASA NTRS2002

Linear Temporal Stability Analysis of a Low-Density Round Gas Jet Injected into a High-Density Gas

It has been observed in previous experimental studies that round helium jets injected into air display a repetitive structure for a long distance, somewhat similar to the buoyancy-induced flickering observed in diffusion flames. In order to investigate the influence of gravity on the near-injector development of the flow, a linear temporal stability analysis of a round helium jet injected into air was performed. The flow was assumed to be isothermal and locally parallel; viscous and diffusive effects were ignored. The variables were represented as the sum of the mean value and a normal-mode small disturbance. An ordinary differential equation governing the amplitude of the pressure disturbance was derived. The velocity and density profiles in the shear layer, and the Froude number (signifying the effects of gravity) were the three important parameters in this equation. Together with the boundary conditions, an eigenvalue problem was formulated. Assuming that the velocity and density profiles in the shear layer to be represented by hyperbolic tangent functions, the eigenvalue problem was solved for various values of Froude number. The temporal growth rates and the phase velocity of the disturbances were obtained. The temporal growth rates of the disturbances increased as the Froude number was reduced (i.e. gravitational effects increased), indicating the destabilizing role played by gravity.

Lawson, Anthony L.↗

NASA NTRS1996

First Measurements of Time-Dependent Nucleation as a Function of Composition in Na2O.2CaO.3SiO2 Glasses

The first measurements in any system of the composition dependence of the time-dependent nucleation rate are presented Nucleation rates of the stoichiometric crystalline phase, Na2O.2CaO.3SiO2, from quenched glasses made with different SiO2 concentrations were determined as a function of temperature and glass composition. A strong compositional dependence of the nucleation rates and a weak dependence for the induction times are observed. Using measured values of the liquidus temperatures and growth velocities as a function of glass composition, these data are shown to be consistent with predictions from the classical theory of nucleation, assuming a composition-dependent interfacial energy.

Kelton, K. F.↗

DOE OSTI2018

Extrapolation of scattering data to the negative-energy region. II. Applicability of effective range functions within an exactly solvable model

A problem of analytical continuation of scattering data to the negative-energy region to obtain information about bound states is discussed within an exactly solvable potential model. This work is continuation of the previous one by the same authors [L. D. Blokhintsev et al., Phys. Rev. C 95, 044618 (2017)]. The goal of this paper is to determine the most effective way of analytic continuation for different systems. The d + α and α + 12 C systems are considered and, for comparison, an effective-range function approach and a recently suggested Δ method [O. L. Ramírez Suárez and J.-M. Sparenberg, Phys. Rev. C 96, 034601 (2017).] are applied. We conclude that the method is more effective for heavier systems with large values of the Coulomb parameter, whereas for light systems with small values of the Coulomb parameter the effective-range function method might be preferable.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2017

The Alcock Paczy'nski test with Baryon Acoustic Oscillations: systematic effects for future surveys

We investigate the Alcock Paczy'nski (AP) test applied to the Baryon Acoustic Oscillation (BAO) feature in the galaxy correlation function. By using a general formalism that includes relativistic effects, we quantify the importance of the linear redshift space distortions and gravitational lensing corrections to the galaxy number density fluctuation. We show that redshift space distortions significantly affect the shape of the correlation function, both in radial and transverse directions, causing different values of galaxy bias to induce offsets up to 1% in the AP test. On the other hand, we find that the lensing correction around the BAO scale modifies the amplitude but not the shape of the correlation function and therefore does not introduce any systematic effect. Furthermore, we investigate in details how the AP test is sensitive to redshift binning: a window function in transverse direction suppresses correlations and shifts the peak position toward smaller angular scales. We determine the correction that should be applied in order to account for this effect, when performing the test with data from three future planned galaxy redshift surveys: Euclid, the Dark Energy Spectroscopic Instrument (DESI) and the Square Kilometer Array (SKA).

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2023

Non-Monotonic Feedback Dependence Under Abrupt Co2 Forcing Due to a North Atlantic Pattern Effect

Effective climate sensitivity (EffCS), commonly estimated from model simulations with abrupt 4×CO 2 for 150 years, has been shown to depend on the CO 2 forcing level. To understand this dependency systematically, we performed a series of simulations with a range of abrupt CO 2 forcing in two climate models. Our results indicate that normalized EffCS values in these simulations are a non-monotonic function of the CO 2 forcing, decreasing between 3× and 4×CO 2 in CESM1-LE (2× and 3×CO 2 in GISS-E2.1-G) and increasing at higher CO 2 levels. The minimum EffCS value, caused by anomalously negative radiative feedbacks, arises mainly from sea-surface temperature (SST) relative cooling in the tropical and subtropical North Atlantic. This cooling is associated with the formation of the North Atlantic Warming Hole and Atlantic Meridional Overturning Circulation collapse under CO 2 forcing. Our findings imply that understanding changes in North Atlantic SST patterns is important for constraining near-future and equilibrium global warming.

effective climate sensitivity↗

NASA NTRS1998

Electro-mechanical Properties of Carbon Nanotubes

We present a simple picture to understand the bandgap variation of carbon nanotubes with small tensile and torsional strains, independent of chirality. Using this picture, we are able to predict a simple dependence of d(Bandoap)$/$d(strain) on the value of $(N_x-N_y)*mod 3$, for semiconducting tubes. We also predict a novel change in sign of d(Bandgap)$/$d(strain) as a function of tensile strain arising from a change in the value of $q$ corresponding to the minimum bandgap. These calculations are complemented by calculations of the change in bandgap using energy minimized structures, and some important differences are discussed. The calculations are based on the $i$ electron approximation.

Anantram, M. P.↗

NASA NTRS2002

Mountain-Top-to-Mountain-Top Optical Link Demonstration

A mountain-top-to-mountain-top optical communications demonstration was conducted between the JPL Table Mountain Facility (TMF), Wrightwood, California, and Strawberry Peak (SP), Lake Arrowhead, California, during the months of August and September of 2000. The link was nearly horizontal at an altitude of 2 km and spanned a range of 46.8 km. A 780-nm multibeam beacon broadcast from TMF was received by the JPL Optical Communications Demonstrator (OCD) located at SP. The received beacon was utilized as a pointing reference to retransmit an 852-nm communications laser beam, modulated at 400 Mb/s by a PN7 pseudo-random bit stream (PRBS) sequence. The long atmospheric path resulted in atmospheric-turbulence-induced angle-of-arrival fluctuations of the beacon at the OCD aperture. A .ne-steering control loop was used to track the resulting beacon centroid motion and update the pointing of the communications laser beam transmitted from SP to TMF. Fried parameters, or r0, inferred from focal spot sizes received at SP were 4 to 5 cm whereas, using the spot sizes received at TMF, they were 2 to 3 cm. In both cases, theory predicts larger r0 values. The predicted angle-of-arrival fluctuations compare well with measured rms displacements exhibited by the focal spots at either end of the link. An uncompensated error of ~1.1 rad in the x-axis and ~2 rad in the y-axis was obtained using centroid data logged by the OCD. Average bit-error rates of 10-5 were recorded for extended periods of time. An atmospheric coherence length r0 of 3 to 5 cm was inferred using the focal-plane spot size measured on the CCD tracking sensor and compared to a predicted value of 5 to 7 cm using reasonable atmospheric models. The irradiance bounds required for the CCD tracking sensor to perform centroiding was found to range from 2000 to 3000 integrated pixel counts, although a more reliable range was 600 to 3000, indicating a dynamic range of 6 to 11 dB. The motion of the spot on the focal plane was also recorded and yielded rms angle-of-arrival-induced focal-plane displacement of 9 to 11 m, compared to a predicted value of 7.8 to 11 m. The irradiance measurements made with the OCD clearly indicate that best tracking performance is obtained when the mean received signal is 2000 to 2200 counts. The best tracking performance resulted in an rms uncompensated error of 1.1 rad. The uncompensated error appeared to increase with either an increase or decrease in mean beacon-signal level. The rms uncompensated error determined by deriving the beacon displacement power spectral density from the beacon centroid-versustime data and the rejection function of the control loop yielded a higher value of 3.4 rad.

Biswas, A.↗