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NASA NTRS2000

SHADOZ Comparisons with TOMS

One year of balloon-sonde profiles taken from the Southern Hemisphere ADditional OZonesondes (SHADOZ) archive have been compared with data from the Earth Probe Total Ozone Mapping Spectrometer (TOMS) by integrating the balloon profiles to obtain total column ozone. The TOMS backscattered ultraviolet measurement loses sensitivity to ozone in the lowest five to ten kilometers of the atmosphere, limiting the accuracy of the TOMS measurement of tropospheric ozone. This is shown by the increased deviation between TOMS total ozone and the sonde total in the tropical Pacific, where tropospheric ozone is known to be lower than the tropical climatological average. The TOMS underestimate is further confirmed by the correlation of deviations between TOMS and the sondes with changes in lower tropospheric ozone. After allowing for the TOMS offset, the sondes appear to underestimate ozone by three to five percent. This is confirmed by a limited number of comparisons with Dobson data.

McPeters, Richard D.↗

NASA NTRS2002

Coastal Atmosphere and Sea Time Series (CoASTS)

In this document, the first three years of a time series of bio-optical marine and atmospheric measurements are presented and analyzed. These measurements were performed from an oceanographic tower in the northern Adriatic Sea within the framework of the Coastal Atmosphere and Sea Time Series (CoASTS) project, an ocean color calibration and validation activity. The data set collected includes spectral measurements of the in-water apparent (diffuse attenuation coefficient, reflectance, Q-factor, etc.) and inherent (absorption and scattering coefficients) optical properties, as well as the concentrations of the main optical components (pigment and suspended matter concentrations). Clear seasonal patterns are exhibited by the marine quantities on which an appreciable short-term variability (on the order of a half day to one day) is superimposed. This short-term variability is well correlated with the changes in salinity at the surface resulting from the southward transport of freshwater coming from the northern rivers. Concentrations of chlorophyll alpha and total suspended matter span more than two orders of magnitude. The bio-optical characteristics of the measurement site pertain to both Case-I (about 64%) and Case-II (about 36%) waters, based on a relationship between the beam attenuation coefficient at 660nm and the chlorophyll alpha concentration. Empirical algorithms relating in-water remote sensing reflectance ratios and optical components or properties of interest (chlorophyll alpha, total suspended matter, and the diffuse attenuation coefficient) are presented.

Hooker, Stanford B.↗

NASA NTRS2006

Cloud Radiative Forcing at the ARM Climate Research Facility: Technique, Validation, and Comparison to Satellite-derived Diagnostic Quantities - Part 1

It has been hypothesized that continuous ground-based remote sensing measurements from active and passive remote sensors combined with regular soundings of the atmospheric thermodynamic structure can be combined to describe the effects of clouds on the clear sky radiation fluxes. We critically test that hypothesis in this paper and a companion paper (Part II). Using data collected at the Southern Great Plains (SGP) Atmospheric Radiation Measurement (ARM) site sponsored by the U.S. Department of Energy, we explore an analysis methodology that results in the characterization of the physical state of the atmospheric profile at time resolutions of five minutes and vertical resolutions of 90 m. The description includes thermodynamics and water vapor profile information derived by merging radiosonde soundings with ground-based data, and continues through specification of the cloud layer occurrence and microphysical and radiative properties derived from retrieval algorithms and parameterizations. The description of the atmospheric physical state includes a calculation of the infrared and clear and cloudy sky solar flux profiles. Validation of the methodology is provided by comparing the calculated fluxes with top of atmosphere (TOA) and surface flux measurements and by comparing the total column optical depths to independently derived estimates. We find over a 1-year period of comparison in overcast uniform skies, that the calculations are strongly correlated to measurements with biases in the flux quantities at the surface and TOA of less than 10% and median fractional errors ranging from 20% to as low as 2%. In the optical depth comparison for uniform overcast skies during the year 2000 where the optical depth varies over 3 orders of magnitude we find a mean positive bias of 46% with a median bias of less than 10% and a 0.89 correlation coefficient. The slope of the linear regression line for the optical depth comparison is 0.86 with a normal deviation of 20% about this line. In addition to a case study where we examine the cloud radiative effects at the TOA, surface and atmosphere by a middle latitude synoptic-scale cyclone, we examine the cloud top pressure and optical depth retrievals of ISCCP and LBTM over a period of 1 year. Using overcast period from the year 2000, we find that the satellite algorithms tend to bias cloud tops into the middle troposphere and underestimate optical depth in high optical depth events (greater than 100) by as much as a factor of 2.

Mace, Gerald G.↗

NASA NTRS2019

Radiometric Calibration of A Non-Imaging Airborne Spectrometer To Measure the Greenland Ice Sheet Surface

Methods to radiometrically calibrate a non-imaging airborne visible-to-shortwave infrared (VSWIR) spectrometer to measure the Greenland ice sheet surface are presented. Airborne VSWIR measurement performance for bright Greenland ice and dark bare rock/soil targets is compared against the MODerate resolution atmospheric TRANsmission (MODTRAN ® ) radiative transfer code (version 6.0), and a coincident Landsat 8 Operational Land Imager (OLI) acquisition on 29 July 2015 during an in-flight radiometric calibration experiment. Airborne remote sensing flights were carried out in northwestern Greenland in preparation for the Ice, Cloud, and land Elevation Satellite 2 (ICESat-2) laser altimeter mission. A total of nine science flights were conducted over the Greenland ice sheet, sea ice, and open-ocean water. The campaign's primary purpose was to correlate green laser pulse penetration into snow and ice with spectroscopic-derived surface properties. An experimental airborne instrument configuration that included a nadir-viewing (looking downward at the surface) non-imaging Analytical Spectral Devices (ASD) Inc. spectrometer that measured upwelling VSWIR (0.35 to 2.5 µm) spectral radiance (Wm −2 sr −1 µm −1 ) in the two-color Slope Imaging Multi-polarization Photon-Counting Lidar's (SIMPL) ground instantaneous field of view, and a zenith-viewing (looking upward at the sky) ASD spectrometer that measured VSWIR spectral irradiance (W m −2 nm −1 ) was flown. National Institute of Standards and Technology (NIST) traceable radiometric calibration procedures for laboratory, in-flight, and field environments are described in detail to achieve a targeted VSWIR measurement requirement of within 5 % to support calibration/validation efforts and remote sensing algorithm development. Our MODTRAN predictions for the 29 July flight line over dark and bright targets indicate that the airborne nadir-viewing spectrometer spectral radiance measurement uncertainty was between 0.6 % and 4.7 % for VSWIR wavelengths (0.4 to 2.0 µm) with atmospheric transmittance greater than 80 %. MODTRAN predictions for Landsat 8 OLI relative spectral response functions suggest that OLI is measuring 6 % to 16 % more top-of-atmosphere (TOA) spectral radiance from the Greenland ice sheet surface than was predicted using apparent reflectance spectra from the nadir-viewing spectrometer. While more investigation is required to convert airborne VSWIR spectral radiance into atmospherically corrected airborne surface reflectance, it is expected that airborne science flight data products will contribute to spectroscopic determination of Greenland ice sheet surface optical properties to improve understanding of their potential influence on ICESat-2 measurements.

Christopher J. Crawford↗

NASA NTRS2022

Boulder County Disasters: Mapping Forest Carbon Stocks to Understand Carbon Implications of Treatment and Wildfire

In recent years, record-breaking wildfire activities in the western US illustrate the need for fire mitigation efforts, such as forest fuels reduction treatments. Forests serve as crucial carbon sinks that combat the increasing effects of climate change while fuels reduction treatments may remove carbon from forested systems. As a result, forest managers need to find a balance between fire mitigation and carbon preservation. This project partnered with Boulder County Parks and Open Space (BCPOS) and the University of Colorado, Denver to investigate the 2020 Cal-Wood fire in Boulder County, Colorado. Using remote sensing data from Landsat 8 OLI, SRTM, Sentinel-2 MSI, and LiDAR, we mapped post-fire forest carbon pools and compared these values with values derived from measurements from plots on the ground. Results indicate that the correlations are R2=0.76 for aboveground live carbon, R2=0.44 for standing carbon, and R2=0.43 for aboveground dead carbon (R2=0.43), and R2=0.35 for total carbon (R2=0.35). Additionally, 38.5% of total carbon was stored in dead carbon and 14.4% was stored in live carbon. We next compared the post-fire pools between treated and untreated areas. Our analysis suggests fuels reduction treatments did not reduce carbon loss in the presence of wildfire enough to clearly distinguish the post-fire carbon in the treated and untreated areas. However, our final carbon maps still provide BCPOS and researchers with an opportunity to explore carbon estimation models based on remotely sensed data as well as a framework to evaluate fuels reduction treatment effectiveness and impact on forest carbon stocks for future wildfire events.

Sarah Hettema↗

NASA NTRS2018

Creating a Voyager Thermal Model 39 Years Into the Flight Mission, Along With Model Correlation and Application

After 39 years of continuous operation in space, the output of the Voyager 1 & 2 spacecraft Radioisotope Thermoelectric Generator (RTG) power systems has decreased to the point where managing the power margin and maintaining thermal control has become increasingly difficult. As the total power dissipation in the bus has decreased, propellant line temperatures and margin above minimum Allowable Flight Temperature (AFT) have decreased, creating risk of the hydrazine freezing (at 1.6°C). This is further complicated by the lack of existing thermal models that can be used to assess propellant tank and line temperatures. In 2014, an effort was begun to create a Voyager spacecraft thermal model for that purpose. A steady-state Thermal Desktop model has been created from scratch over the past two years. Applied Sciences Laboratory (ASL) started the initial thermal model development under contract to Jet Propulsion Laboratory (JPL). The effort relied primarily on archived manufacturing drawings, limited documentation, interviews of senior engineers who worked on the Voyager design and implementation, and the experience of the Voyager Flight Operations team. Data from the Voyager System Thermal Vacuum (STV) tests is no longer available, making it necessary to correlate the model to more recent flight data and small in-flight tests. Correlation was achieved to within ±5°C for a hot case and a cold case (both data sets from 2014). However, the flight system has very few temperature sensors directly on propellant lines. Therefore, the task remains to determine how best to use the model, in conjunction with flight data, to make sure the Voyagers can continue to fly successfully.

Ledeboer, William C.↗

NASA NTRS1990

Solar Activity and the Sea-surface Temperature Record-evidence of a Long-period Variation in Solar Total Irradiance

There have been many suggestions over the years of a connection between solar activity and the Earth's climate on time scales long compared to the 11-year sunspot cycle. They have remained little more than suggestions largely because of the major uncertainties in the climate record itself, and the difficulty in trying to compile a global average from an assembly of measurements that are uneven in both quality and distribution. Different climate time response to solar activity, some suggesting a positive correlation, some a negative correlation, and some no correlation at all. The only excuse for making yet another such suggestion is that much effort has been devoted in recent years to compiling climate records for the past century or more that are internally consistent and believable, and that a decadal-scale record of solar total irradiance is emerging from spacecraft measurements, and can be used to set limits on the variation that is likely to have occurred on these time scales. The work described here was originally inspired by the observation that the time series of globally averaged sea-surface temperatures over the past 120 years or so, as compiled by the British Meteorological Office group (Folland and Kates, 1984), bore a resonable similarity to the long-term average sunspot number, which is an indicator of the secular variability of solar activity. The two time series are shown where the sunspot number is shown as the 135-month running mean, and the SST variation is shown as the departure from an arbitrary average value. The simplest explanation of the similarity, if one accepts it as other than coincidental, is that the sun's luminosity may have been varying more or less in step with the level of solar activity, or in other words that there is a close coupling between the sun's magnetic condition and its radiative output on time scales longer than the 11-year cycle. Such an idea is not new, and in fact the time series shown can be regarded as a modern extension of the proposal put forward by Eddy (1977) to explain the covariance between various global climate indicators and solar activity as revealed by the C-14 record over the past millenium.

Reid, George C.↗

DOE OSTI2023

Growth and passivation of individual carbon nanoparticles by C2H2 addition at high temperatures: Dependence of growth rate and evolution on material and size

Absolute kinetics for reactions of C2H2 with a series of ∼60 individual carbon nanoparticles (NPs) from graphite, graphene, graphene oxide, carbon black, diamond, and nano-onion feedstocks were measured for temperatures (TNP) ranging from 1200 to 1700 K. All the NPs were observed to gain mass by carbon addition under conditions that varied with feedstock but with large variations in initial growth rate. Long reaction periods were studied to allow the evolution of growth rates over time to be observed. Diamond NPs were found to passivate against C2H2 addition if heated above ∼1400 K, and the highly variable initial reactivity for carbon nano-onions was found to depend on the presence of non-onion-structure surface carbon. For graphitic and carbon black NPs, three distinct growth modes were observed, correlated with the initial NP mass (Minitial). Smallest graphitic and carbon black NPs, with masses <∼25 MDa, initially grew rapidly but also passivated quickly after adding <4% of Minitial. NPs in the 20–50 MDa range also passivated but only after multiple waves of fast growth separated by periods of low reactivity, with up to ∼11% total mass gain before passivation. The largest carbon black and graphitic NPs, with Minitial >50 MDa, grew rapidly and continuously, adding up to ∼300% of Minitial with no sign of rate slowing as long as C2H2 was present. The efficiencies for C2H2 addition and etching by O2 are strongly correlated, but the correlation changes as the NPs passivate. Growth and passivation mechanisms are discussed.

Chemistry↗

NASA NTRS2011

Observing Tsunamis in the Ionosphere Using Ground Based GPS Measurements

Ground-based Global Positioning System (GPS) measurements of ionospheric Total Electron Content (TEC) show variations consistent with atmospheric internal gravity waves caused by ocean tsunamis following recent seismic events, including the Tohoku tsunami of March 11, 2011. We observe fluctuations correlated in time, space, and wave properties with this tsunami in TEC estimates processed using JPL's Global Ionospheric Mapping Software. These TEC estimates were band-pass filtered to remove ionospheric TEC variations with periods outside the typical range of internal gravity waves caused by tsunamis. Observable variations in TEC appear correlated with the Tohoku tsunami near the epicenter, at Hawaii, and near the west coast of North America. Disturbance magnitudes are 1-10% of the background TEC value. Observations near the epicenter are compared to estimates of expected tsunami-driven TEC variations produced by Embry Riddle Aeronautical University's Spectral Full Wave Model, an atmosphere-ionosphere coupling model, and found to be in good agreement. The potential exists to apply these detection techniques to real-time GPS TEC data, providing estimates of tsunami speed and amplitude that may be useful for future early warning systems.

total electron content (TEC)↗

NASA NTRS2021

AeroCom Phase III Multi-Model Evaluation of the Aerosol Life Cycle and Optical Properties Using Ground and Space-Based Remote Sensing as Well as Surface In Situ Observations

Within the framework of the AeroCom (Aerosol Comparisons between Observations and Models) initiative, the state-of-the-art modelling of aerosol optical properties is assessed from 14 global models participating in the phase III control experiment (AP3). The models are similar to CMIP6/AerChemMIP Earth System Models (ESMs) and provide a robust multi-model ensemble. Inter-model spread of aerosol species lifetimes and emissions appears to be similar to that of mass extinction coefficients (MECs), suggesting that aerosol optical depth (AOD) uncertainties are associated with a broad spectrum of parameterised aerosol processes. Total AOD is approximately the same as in AeroCom phase I (AP1) simulations. However, we find a 50 % decrease in the optical depth (OD) of black carbon (BC), attributable to a combination of decreased emissions and lifetimes. Relative contributions from sea salt (SS) and dust (DU) have shifted from being approximately equal in AP1 to SS contributing about 2∕3 of the natural AOD in AP3. This shift is linked with a decrease in DU mass burden, a lower DU MEC, and a slight decrease in DU lifetime, suggesting coarser DU particle sizes in AP3 compared to AP1. Relative to observations, the AP3 ensemble median and most of the participating models underestimate all aerosol optical properties investigated, that is, total AOD as well as fine and coarse AOD (AODf, AODc), Ångström exponent (AE), dry surface scattering (SCdry), and absorption (ACdry) coefficients. Compared to AERONET, the models underestimate total AOD by ca. 21 % ± 20 % (as inferred from the ensemble median and interquartile range). Against satellite data, the ensemble AOD biases range from −37 % (MODIS-Terra) to −16 % (MERGED-FMI, a multi-satellite AOD product), which we explain by differences between individual satellites and AERONET measurements themselves. Correlation coefficients (R) between model and observation AOD records are generally high (R>0.75), suggesting that the models are capable of capturing spatio-temporal variations in AOD. We find a much larger underestimate in coarse AODc (∼ −45 % ± 25 %) than in fine AODf (∼ −15 % ± 25 %) with slightly increased inter-model spread compared to total AOD. These results indicate problems in the modelling of DU and SS. The AODc bias is likely due to missing DU over continental land masses (particularly over the United States, SE Asia, and S. America), while marine AERONET sites and the AATSR SU satellite data suggest more moderate oceanic biases in AODc. Column AEs are underestimated by about 10 % ± 16 %. For situations in which measurements show AE > 2, models underestimate AERONET AE by ca. 35 %. In contrast, all models (but one) exhibit large overestimates in AE when coarse aerosol dominates (bias ca. +140 % if observed AE < 0.5). Simulated AE does not span the observed AE variability. These results indicate that models overestimate particle size (or underestimate the fine-mode fraction) for fine-dominated aerosol and underestimate size (or overestimate the fine-mode fraction) for coarse-dominated aerosol. This must have implications for lifetime, water uptake, scattering enhancement, and the aerosol radiative effect, which we can not quantify at this moment. Comparison against Global Atmosphere Watch (GAW) in situ data results in mean bias and inter-model variations of −35 % ± 25 % and −20 % ± 18 % for SCdry and ACdry, respectively. The larger underestimate of SCdry than ACdry suggests the models will simulate an aerosol single scattering albedo that is too low. The larger underestimate of SCdry than ambient air AOD is consistent with recent findings that models overestimate scattering enhancement due to hygroscopic growth. The broadly consistent negative bias in AOD and surface scattering suggests an underestimate of aerosol radiative effects in current global aerosol models. Considerable inter-model diversity in the simulated optical properties is often found in regions that are, unfortunately, not or only sparsely covered by ground-based observations. This includes, for instance, the Sahara, Amazonia, central Australia, and the South Pacific. This highlights the need for a better site coverage in the observations, which would enable us to better assess the models, but also the performance of satellite products in these regions. Using fine-mode AOD as a proxy for present-day aerosol forcing estimates, our results suggest that models underestimate aerosol forcing by ca. −15 %, however, with a considerably large interquartile range, suggesting a spread between −35 % and +10 %.

space-based remote sensing↗

DOE OSTI2021

Auger Dynamics in InP/ZnSe/ZnS Quantum Dots Having Pure and Doped Shells

In this study, we report the negative trion and biexciton Auger dynamics in very high-quality InP/ZnSe/ZnS quantum dots (QDs) having varying amounts of indium-based traps in the ZnSe shell. Negative trion times are determined by time-correlated photon-counting measurements on QDs that have been photoreduced with lithium triethylborohydride. We find that the Auger times vary from 280 to 425 ps and scale linearly with the total particle volume. Excess indium in the ZnSe shell gives rise to hole traps that are transiently populated following photoexcitation. Comparing stoichiometric and nonstoichiometric particles, we find that the negative trion lifetimes are independent of the presence of indium in the ZnSe shell. Biexciton dynamics are determined from transient absorption (TA) bleach recovery measurements. Absorption of two photons results in the formation of two types of biexcitons: those having both holes in the InP core (XX state) and those having one hole trapped in the ZnSe shell (XT state). XX state Auger times are measured in stoichiometric QDs, and for these particles, the Auger times are ~80 ps. Nonstoichiometric QDs show an additional long TA decay component, assigned to Auger recombination of the XT state. Here, a previous study (J. Phys. Chem. C 2021, 125, 4110–4118) found that hole trapping at indium-based shell traps results in a slow photoluminescence (PL) rise component. We find that the fraction of the XT state formed by the absorption of two photons correlates with the product of the fraction of slow PL rise and the rise time constant following one-photon excitation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2016

Seasonal Variation of Total Mercury Burden in the American Alligator (Alligator Mississippiensis) at Merritt Island National Wildlife Refuge (MINWR), Florida

Seasonal variation of mercury (Hg) is not well studied in free-ranging wildlife. Atmospheric deposition patterns of Hg have been studied in detail and have been modeled for both global and specific locations with great accuracy and correlates to environment impact. However, monitoring these trends in wildlife is complicated due to local environmental parameters (e.g., rainfall, humidity, pH, bacterial composition) that can affect the transformation of atmospheric Hg to the biologically available forms. Here, we utilized an abundant and healthy population of American alligators (Alligator mississippiensis) at Merritt Island National Wildlife Refuge (MINWR), FL, and assessed Hg burden in whole blood samples over a span of 7 years (2007 2014; n 174) in an effort to assess seasonal variation of total [Hg]. While the majority of this population is assumed healthy, 18 individuals with low body mass indices (BMI, defined in this study) were captured throughout the 7 year sampling period. These individual alligators exhibited [Hg] that were not consistent with the observed overall seasonal [Hg] variation, and were statistically different from the healthy population of alligators. The alligators with low BMI had elevated concentrations of Hg compared to their age/sex/season matched counterparts with normal BMI. Statistically significant differences were found between the winter and spring seasons for animals with normal BMI. The data in this report supports the conclusion that organismal total [Hg] do fluctuate directly with seasonal deposition rates as well as other seasonal environmental parameters, such as average rainfall and prevailing wind direction. This study highlights the unique environment of MINWR to permit annual assessment of apex predators, such as the American alligator, to determine detailed environmental impact of contaminants of concern.

Hg↗

NASA NTRS1998

Remote Sensing Measurements of Vertical and Horizontal Moisture Variations from Aircraft Instruments

The research in this paper focuses on describing vertical and horizontal of water vapor variability using two remote sensing aircraft instruments. To achieve this goal we will compare precipitable water and upper level humidity estimates derived from the each of the instruments. The Multispectral Atmospheric Mapping Sensor (MAMS) is a visible and infrared radiometer with similar channels to that of the GOES imager. MAMS has flown aboard the NASA ER-2 numerous times. It has been used to validate features observed with the previous series of GOES satellites. MAMS data has been used to study precipitable water and upper level water vapor as well as other geophysical parameters. MAMS provides the opportunity to obtain water vapor Imagery at 6.7 mm. Upper tropospheric humidity can be computed using this channel in a similar fashion to that of Soden and Bretherton. In addition to the water vapor channel, MAMS records data In 3 other Infrared channels and 8 visible and near Infrared bands at high spatial resolution (I 00 Abstract: m). The 1 1 and 12 mm infrared channels allow for the application of a split technique to derive total precipitable water. The Udar Atmospheric Sensing Experiment (LASE) which uses the Differential Absorption Udar (DIAL) technique for obtaining simultaneous water vapor and aerosol profiles through the entire troposphere. LASE operates In the 81 5 nm wavelength region and uses a double pulsed Ti:sapphire laser that is locked onto a water vapor line. LASE has good horizontal (IO km) and excellent vertical (300 m) resolution. MAMS and LASE collected data simultaneously on several ER-2 flights in September 1995. LASE mixing ratio profiles will be Integrated for comparison with MAMS precipitable water estimates and the upper tropospheric humidity will be computed for the layer observed by the MAMS 6.7 mm channel for comparison for this time period. Results show a significant correlation between the measurements of the two Instruments. Regions of high/low upper tropospheric humidity are apparent In measurements from both instruments. Also changes in boundary layer moisture depicted by LASE are reflected in the total precipitable water measured by MAMS.

Atkinson, R. J.↗

NASA NTRS2014

Spatial Correlations of Anomalies of Tropospheric Temperature and Water Vapor, Cloud Cover, and OLR with the El Nino Index

In this presentation, we will show AIRS Version-6 area weighted anomaly time series over the time period September 2002 through August 2014 of atmospheric temperature and water vapor profiles as a function of height. These anomaly time series show very different behaviors in the stratosphere and in the troposphere. Tropical mean stratospheric temperature anomaly time series are very strongly influenced by the Quasi-Biennial Oscillation (QBO) with large anomalies that propagate downward from 1 mb to 100 mb with a period of about two years. AIRS stratospheric temperature anomalies are in good agreement with those obtained by MLS over a common period. Tropical mean tropospheric temperature profile anomalies appear to be totally disconnected from those of the stratosphere and closely follow El Nino La Nina activity.

Version-6↗

DOE OSTI2025

Low-lying states and total internal partition sums of CH

The electronic structure and spin-orbit states of the CH radical have been systematically investigated using multi-reference configuration interaction (MRCI) and single-reference coupled-cluster (CC) methods. These calculations were performed in conjunction with large correlation-consistent basis sets of quadruple-, quintuple-, and sextuple-ζ quality. To achieve high accuracy, electronic energies for all states were extrapolated to the complete basis set (CBS) limit, enabling the detailed construction of potential energy curves and determination of reliable spectroscopic constants. Spin-orbit coupling effects were explicitly incorporated, and vibrational energy levels were computed via Numerov analysis. Furthermore, the resulting values exhibit good to excellent agreement with available experimental data. Dipole moment and transition dipole moment curves were evaluated to assess the opacity characteristics of CH, revealing that transitions such as Χ 2 Π (u′′ = 0) → Α 2 Δ (u′ = 0), Χ 2 Π (u′′ = 0) → Β 2 Σ − (u′ = 0), Χ 2 Π (u′′ = 0) → C 2 Σ + (u′ = 0), and Χ 2 Π (u′′ = 0) → D 2 Σ + (u′ = 3) are particularly probable. Finally, the total internal partition function sum (TIPS) of CH was computed over a broad temperature range (10–30,000 K) based on our high-accuracy ab initio results.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS2019

Correlation between SFR Surface Density and Thermal Pressure of Ionized Gas in Local Analogs of High-redshift Galaxies

We explore the relation between the star formation rate (SFR) surface density (integration of SFR) and the interstellar gas pressure for nearby compact starburst galaxies. The sample consists of 17 green peas and 19 Lyman break analogs (LBAs). Green peas are nearby analogs of Ly alpha emitters at high redshift and LBAs are nearby analogs of Lyman break galaxies at high redshift. We measure the sizes of green peas using Hubble Space Telescope Cosmic Origins Spectrograph near-UV images with a spatial resolution of approximately 0.05 arcsec. We estimate the gas thermal pressure in H II regions by P equals N (sub total)Tk (sub B) approximately or equal to 2n (sub e)Tk (sub B). The electron density is derived using the [S II] doublet at 6716,6731 Angstroms and the temperature is calculated from the [O III] lines. The correlation is characterized by the integration of SFR equals 2.40 times 10 (sup -3) times solar mass per year per square kiloparsec times ((P divided by k (sub B)) divided by (10 ( sup 4) per cubic centimeter times K)) times (sup 1.33). Green peas and LBAs have high integration of SFR up to 1.2 solar masses per year per square kiloparsec and high thermal pressure in the H II region up to P divided by k (sub B) approximating 10 (sup 7.2) K cubic centimeters. These values are at the highest end of the range seen in nearby starburst galaxies. The high gas pressure and the correlation are in agreement with those found instar-forming galaxies at redshift approximating 2.5. These extreme pressures are shown to be responsible for driving galactic winds in nearby starbursts. These outflows may be crucial in enabling Ly alpha and Lyman-continuum to escape.

Galaxies: Evolution↗

NASA NTRS1997

Vinculin promotes cell spreading by mechanically coupling integrins to the cytoskeleton

Mouse F9 embryonic carcinoma 5.51 cells that lack the cytoskeletal protein vinculin spread poorly on extracellular matrix compared with wild-type F9 cells or two vinculin-transfected clones (5.51Vin3 and Vin4; Samuels et al., 1993, J. Cell Biol. 121, 909-921). In the present study, we used this model system to determine how the presence of vinculin promotes cytoskeletal alterations and associated changes in cell shape. Microscopic analysis of cell spreading at early times, revealed that 5.51 cells retained the ability to form filopodia; however, they could not form lamellipodia, assemble stress fibers, or efficiently spread over the culture substrate. Detergent (Triton X-100) studies revealed that these major differences in cell morphology and cytoskeletal organization did not result from differences in levels of total polymerized or cross-linked actin. Biochemical studies showed that 5.51 cells, in addition to lacking vinculin, exhibited slightly reduced levels of alpha-actinin and paxillin in their detergent-insoluble cytoskeleton. The absence of vinculin correlated with a decrease in the mechanical stiffness of the integrin-cytoskeleton linkage, as measured using cell magnetometry. Furthermore, when vinculin was replaced by transfection in 5.51Vin3 and 5.51Vin4 cells, the levels of cytoskeletal-associated alpha-actinin and paxillin, the efficiency of transmembrane mechanical coupling, and the formation of actin stress fibers were all restored to near wild-type levels. These findings suggest that vinculin may promote cell spreading by stabilizing focal adhesions and transferring mechanical stresses that drive cytoskeletal remodeling, rather than by altering the total level of actin polymerization or cross-linking.

NASA Program Space Biology↗

DOE OSTI2017

Multireference Density Functional Theory with Generalized Auxiliary Systems for Ground and Excited States

To describe static correlation, we create a new approach to density functional theory (DFT), which uses a generalized auxiliary system that is of a different symmetry, such as particle number or spin, from that of the physical system. The total energy of the physical system consists of two parts: the energy of the auxiliary system, which is determined with a chosen density functional approximation (DFA), and the excitation energy from an approximate linear response theory that restores the symmetry to that of the physical system, thus rigorously leading to a multideterminant description of the physical system. The electron density of the physical system is different from that of the auxiliary system and is uniquely determined from the functional derivative of the total energy with respect to the external potential. Our energy functional is thus an implicit functional of the physical system density, but an explicit functional of the auxiliary system density. We demonstrate that the total energy minimum and stationary states, describing the ground and excited states of the physical system, can be obtained by a self-consistent optimization with respect to the explicit variable, the generalized Kohn–Sham noninteracting density matrix. We have developed the generalized optimized effective potential method for the self-consistent optimization. Among options of the auxiliary system and the associated linear response theory, reformulated versions of the particle–particle random phase approximation (pp-RPA) and the spin-flip time-dependent density functional theory (SF-TDDFT) are selected for illustration of principle. Numerical findings show that our multireference DFT successfully describes static correlation in bond dissociation and double bond rotation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

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