Adapting DFT C6-corrections for modeling graphene on metal surfaces.
Abstract not provided.
Schultz, Peter A.↗
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Final Report for Phase I Northern California CO2 Reduction Project
On June 8, 2009, the U. S. Department of Energy's National Energy Technology Laboratory released a Funding Opportunity Announcement (DE-FOA 0000015) with the title, Recovery Act: Carbon Capture and Sequestration from Industrial Sources and Innovative Concepts for Beneficial CO{sub 2} Use. C6 Resources (C6), an affiliate of Shell Oil Company, responded with a proposal for Technology Area 1: Large-scale industrial carbon capture and sequestration (CCS) projects from industrial sources. As DOE Federally Funded Research and Development Center (FFRDC) Contractors, Lawrence Livermore National Laboratory (LBNL) and Lawrence Berkeley National Laboratory (LLNL) proposed to collaborate with C6 and perform technical tasks, which C6 included in the C6 proposal, titled the Northern California CO{sub 2} Reduction Project. The proposal was accepted for Phase I funding and C6 received DOE Award DEFE0002042. LLNL and LBNL each received Phase I funding of $200,000, directly from DOE. The essential task of Phase I was to prepare a proposal for Phase II, which would be a five-year, detailed technical proposal, budget, and schedule for a complete carbon capture, transportation, and geologic storage project, with the objective of starting the injection of 1 million tons per year of industrial CO2 by the end of FY2015. LLNL and LBNL developed technical proposals (and DOE Field Work Proposals [FWPs]) for many aspects of the geologic testing and CO{sub 2} monitoring that were included in the C6 Phase II proposal, which C6 submitted by the deadline of April 16, 2010. This document is the Final Report for LLNL's Phase I efforts and is presented in two parts. Part 1 is the complete text of the technical proposal provided to C6 by LLNL and LBNL for inclusion in the C6 Phase II proposal. Because of space limitations, however, C6 may not have included all of this information in their proposal. In addition to developing the proposal presented below, LLNL's Bill Foxall and Laura Chiarmonte, in collaboration with LBNL, undertook preliminary technical work evaluating the potential for induced seismicity in Solano County. Part 2 presents technical work preformed during Phase I in the development of a preliminary Certification Framework: Leakage Risk Assessment for CO{sub 2} Injection at the Montezuma Hills Site, Solano County, California, co-authored by LLNL and LBNL collaborators.
58 GEOSCIENCES↗
Phosphonium-Based Metal Halide Semiconductors: When a Single Atom Dictates Water and Thermal Stability
Phosphonium-based (R-P(R’) 3 + ) metal halide semiconductors (MHS) emerged recently as a promising family of materials offering enhanced water and thermal stability over conventional ammonium-based (R-NH 3 + ) MHS. Despite this performance, there is a lack of systematic studies that elucidate the origin of these features as well as the underlying optoelectronic properties. Here, we report here the synthesis of nine new 1D materials (L)PbX 3 (L= C4-P, C6-P, C6-N, P3-P, P4-P, X= I, Br), using custom made organic ligands, namely butyl(triethyl)phosphonium bromide (C4-P), hexyl(triethyl)phosphonium bromide (C6-P), benzyl(triethyl)phosphonium bromide (P3-P), benzyl(trimethyl)phosphonium bromide (P4-P), and hexyl(triethyl)ammonium bromide (C6-N). Most of the materials are water stable for over 21 months, while the assembly of the isostructural (C6-N)PbBr 3 and (C6-P)PbBr 3 allowed us to directly identify the impact of a single atom (phosphorus versus nitrogen), on water stability. Notably, the C6-P analog remains water stable for 21 months, whereas the C6-N analog dissolves in water. It was found that neither crystal packing nor the lack of hydrogen bond interactions with water is responsible for this record stability performance, challenging currently established claims on the 1 origin of water stability in MHS. All materials feature broad light emission at RT, with (P3-P)PbBr 3 exhibiting a PLQY of 22.0% ascribed to permanent traps, while electrochemical studies uncovered for the first time the redox properties and their strong potential for the sensing of per- and polyfluoroalkyl substances (PFAS) in water samples. Our work showcases the potential of these compounds for applications where thermal and water stability are interwoven, potentially rendering their (R-NH 3 + ) based counterparts obsolete.
PFAS sensing↗
Role of Interligand Coupling in Determining the Interfacial Electronic Structure of Colloidal CdS Quantum Dots
Displacement of cadmium oleate (Cd(oleate) 2 ) ligands for the exciton-delocalizing ligand 4-hexylphenyldithiocarbamate (C6-PTC) on the surfaces of CdS quantum dots (QDs) causes a decrease in the band gap (E g ) of the QD of ~100 meV for QDs with a radius of 1.9 nm and ~50 meV for QDs with a radius of 2.5 nm. The primary mechanism of this decrease in band gap, deduced in previous work, is a decrease in the confinement barrier for the excitonic hole. The increase in apparent excitonic radius of the QD that corresponds to this decrease in E g is denoted ΔR. The dependence of ΔR on the surface coverage of C6-PTC, measured by 1 H NMR spectroscopy, appears to be nonlinear. Calculations of the excitonic energy of a CdS QD upon displacement of native insulating ligands with exciton-delocalizing ligands using a 3D spherical potential well model show that this response includes the contributions to ΔR from both isolated, bound C6-PTC ligands and groups of adjacent C6-PTC ligands. Fits to the experimental plots of ΔRvs surface coverage of C6-PTC with a statistical model that includes the probability of formation of clusters of bound C6-PTC on the QD surface allow for the extraction of the height of the confinement barrier presented by a single, isolated C6-PTC molecule to the excitonic hole. Furthermore, this barrier height is less than 0.6 eV for QDs with a radius of 1.9 nm and between 0.6 and 1.2 eV for QDs with a radius of 2.5 nm.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Poloidally and radially resolved parallel D{sup +} velocity measurements in the DIII-D boundary and comparison to neoclassical computations
First measurements of the D{sup +} parallel velocity, V{sub ||}{sup D+}, in L-mode discharges in the DIII-D [J. L. Luxon, Nucl. Fusion 42, 614 (2002)] tokamak boundary region at two poloidal locations, {theta}{approx}0 deg. and {theta}{approx}255 deg., made using Mach probes, feature a peak with velocities of up to 80 km/s at the midplane last closed flux surface (LCFS), as high as ten times the charge exchange recombination C{sup 6+} toroidal velocity, V{sub {phi}}{sup C6+}, in the same location. The V{sub ||}{sup D+} profiles are very asymmetric poloidally, by a factor of 8-10, and feature a local peak at the midplane. This peak, 1-2 cm wide, is located at or just inside the LCFS, and it suggests a large source of momentum in that location. This momentum source is quantified at {approx}0.31 N m by using a simple momentum transport model. This is the most accurate measurement of the effects of so called 'intrinsic' edge momentum source to date. The V{sub ||}{sup D+} measurements are quantitatively consistent with a purely neoclassical computational modeling of V{sub ||}{sup D+} by the code NEO[E. A. Belli and J. Candy, Plasma Phys. Controlled Fusion 50, 095010 (2008)], using V{sub {phi}}{sup C6+} as input, for {rho}{approx}0.7-0.95 at the two poloidal locations, where V{sub ||}{sup D+} measurements exist. The midplane NEO-calculated V{sub ||}{sup D+} grows larger than V{sub ||}{sup C6+} in the steeper edge gradient region and trends to agreement with the probe-measured V{sub ||}{sup D+} data near {rho}{approx}1, where the local V{sub ||}{sup D+} velocity peak exists. The measurements and computations were made in OH and L-mode discharges on an upper single null, with ion {nabla}B{sub T} drift away from the divertor. The rotating layer finding is similar in auxiliary heated discharges with and without external momentum input, except that at higher density the edge velocity weakens.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Impact of MODIS Sensor Calibration Updates on Greenland Ice Sheet Surface Reflectance and Albedo Trends
We evaluate Greenland Ice Sheet (GrIS) surface reflectance and albedo trends using the newly released Collection 6 (C6) MODIS (Moderate Resolution Imaging Spectroradiometer) products over the period 2001-2016. We find that the correction of MODIS sensor degradation provided in the new C6 data products reduces the magnitude of the surface reflectance and albedo decline trends obtained from previous MODIS data (i.e., Collection 5, C5). Collection 5 and 6 data product analysis over GrIS is characterized by surface (i.e., wet vs. dry) and elevation (i.e., 500-2000 m, 2000 m and greater) conditions over the summer season from 1 June to 31 August. Notably, the visible-wavelength declining reflectance trends identified in several bands of MODIS C5 data from previous studies are only slightly detected at reduced magnitude in the C6 versions over the dry snow area. Declining albedo in the wet snow and ice area remains over the MODIS record in the C6 product, albeit at a lower magnitude than obtained using C5 data. Further analyses of C6 spectral reflectance trends show both reflectance increases and decreases in select bands and regions, suggesting that several competing processes are contributing to Greenland Ice Sheet albedo change. Investigators using MODIS data for other ocean, atmosphere and/or land analyses are urged to consider similar re-examinations of trends previously established using C5 data.
radiative forcing↗
The impact of alkyl tri-methyl ammonium side chains on perfluorinated ionic membranes for electrochemical applications
Three different perfluorinated type polymers as anion exchange membranes for electrochemical applications were studied. They have a sulfonamide linkage to a spacer methylene chain attached to a tri-methyl ammonium cation, specifically using a three carbon spacer chain (PFAEM_H_C3), and methylated imide polymers with three (PFAEM_CH3_C3) and six carbon spacer chain (PFAEM_CH3_C6). There are significant number of zwitterionic side chains in the PFAEM_H_C3 polymer and very few in the PFAEM_CH3_C3 or the PFAEM_CH3_C6 polymer. They have similar halide conductivity, but the PFAEM_CH3_C6 showed highest OH - conductivity, 122 mS cm -1 at 80 degrees C and 95% RH. The larger spacer chain polymer, PFAEM_CH3_C6 has a higher water uptake value (..lambda..= 9) compared to PFAEM_CH3_C3(λ=°7) at 60 degrees C and 95% RH in the Cl - form. Therefore, it has a larger domain spacing of 4.9 nm versus 4.1 nm from small angle X-ray scattering data. The polymer was characterized by FTIR and DFT was used to fully assign the spectra.
36 MATERIALS SCIENCE↗
Glioma-derived mutations in isocitrate dehydrogenase 2 beneficial to traditional chemotherapy
Highlights: {yields} IDH1 and IDH2 mutations are not detected in the rat C6 glioma cell line model. {yields} IDH2 mutations are not required for the tumorigenesis of glioma. {yields} IDH2{sup R172G} can sensitize glioma sensitivity to chemotherapy through NADPH levels. {yields} IDH2{sup R172G} can give a benefit to traditional chemotherapy of glioma. {yields} This finding serves as an important complement to existing research on this topic. -- Abstract: Heterozygous mutations in either the R132 residue of isocitrate dehydrogenase I (IDH1) or the R172 residue of IDH2 in human gliomas were recently highlighted. In the present study, we report that mutations of IDH1 and IDH2 are not detected in the rat C6 glioma cell line model, which suggests that these mutations are not required for the development of glioblastoma induced by N,N'-nitroso-methylurea. The effects of IDH2 and IDH2{sup R172G} on C6 cells proliferation and sensitivity to chemotherapy and the possible mechanism are analyzed at the cellular level. IDH1 and IDH2 mutations lead to simultaneous loss and gain of activities in the production of {alpha}-ketoglutarate ({alpha}-KG) and 2-hydroxyglutarate (2HG), respectively, and result in lowering NADPH levels even further. The low NADPH levels can sensitize tumors to chemotherapy, and account for the prolonged survival of patients harboring the mutations. Our data extrapolate potential importance of the in vitro rat C6 glioma cell model, show that the IDH2{sup R172G} mutation in gliomas may give a benefit to traditional chemotherapy of this cancer and serve as an important complement to existing research on this topic.
60 APPLIED LIFE SCIENCES↗
Lepidopteran mevalonate pathway optimization in Escherichia coli efficiently produces isoprenol analogs for next-generation biofuels
Terpenes constitute the largest class of natural products with over 55,000 compounds with versatile applications including drugs and biofuels. Introducing structural modifications to terpenes through metabolic engineering is an efficient and sustainable way to improve their properties. Here, in this study, we report the optimization of the lepidopteran mevalonate (LMVA) pathway towards the efficient production of isopentenyl pyrophosphate (IPP) analogs as terpene precursors. First, we linked the LMVA pathway to NudB, a promiscuous phosphatase, resulting in the production of the six-carbon analog of 3-methyl-3-buten-1-ol (isoprenol), 3-ethyl-3-buten-1-ol (C6-isoprenol). Using C6-isoprenol as the final product, we then engineered the LMVA pathway by redirecting its upstream portion from a thiolase-dependent pathway to a beta-oxidation pathway. The beta-oxidation LMVA pathway transforms valeric acid, a platform chemical that can be produced from biomass, into C6-isoprenol at a titer of 110.3 mg/L, improved from 5.5 mg/L by the thiolase LMVA pathway, which used propionic acid as a feedstock. Knockout of the E. coli endogenous thiolase genes further improved the C6-isoprenol titer to 390 mg/L, implying efficient production of homo isopentenyl pyrophosphate (HIPP). The beta-oxidation LMVA-NudB pathway also converts butanoic acid and hexanoic acid into isoprenol and isoprenol’s seven-carbon analog, 3-propyl-3-buten-1-ol (C7-isoprenol), respectively, suggesting the beta-oxidation LMVA pathway produces IPP and C7-IPP from the corresponding fatty acids. Fuel property tests revealed the longer chain isoprenol analogs have lower water solubilities, similar or higher energy densities, and comparable research octane number (RON) boosting effects to isopentenols. This work not only optimizes the LMVA pathway, setting the basis for homoterpene biosynthesis to expand terpene chemical space, but provides an efficient pathway to produce isoprenol analogs as next-generation biofuels from sustainable feedstocks.
59 BASIC BIOLOGICAL SCIENCES↗
Alkyl Chain End Group Engineering of Small Molecule Acceptors for Non-Fullerene Organic Solar Cells
Alkyl chain engineering is widely used to prepare high-performance donor materials. However, relatively few studies have been focused on the alkyl chain optimization of acceptor materials. Herein, a series of new A-D-A (acceptor-donor-acceptor) type small molecule acceptors (ITBTR-C2, ITBTR-C4, ITBTR-C6, and ITBTR-C8) with indacenodithieno[3,2-b]thiophene (IDTT) as the core, benzothiadiazole (BT) as the π bridge, and ethyl-, butyl-, hexyl-, and octyl-substituted 2-(1,1-dicyanomethylene) rhodanine as the end groups, respectively, are successfully synthesized to systematically investigate the alkyl substituent effects on the physical, chemical, and electronic properties of A-D-A type small molecule acceptors. All molecules exhibit a strong and broad absorption from 600 to 800 nm as well as similar HOMO and LUMO energy levels. ITBTR-C6 with hexyl substitution showed the highest electron mobility and better phase separation morphology after blending with a donor polymer (PBDB-T). Therefore, inverted bulk heterojunction organic solar cells based on ITBTR-C6:PBDB-T blends exhibit the highest power conversion efficiency (PCE) of 8.26% with an open-circuit voltage ( V OC ) of 0.89 V, a high short-circuit current density ( J SC ) of 15.80 mA/cm2, and a fill factor (FF) of 58.21%, while the PCEs of ITBTR-C2-, ITBTR-C4-, and ITBTR-C8-based devices are 7.04%, 7.43%, and 7.93%, respectively. After solvent vapor and thermal annealing, both the J SC and FF values of the ITBTR-C6-based device further increased, leading to a PCE of 9.29%. Furthermore, the results demonstrate that the alkyl chain substitution of A-D-A type small molecule acceptors is critical, and an appropriate adjustment of the alkyl chains can effectively enhance device performance.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Optimized Substrate Positioning Enables Switches in the C–H Cleavage Site and Reaction Outcome in the Hydroxylation–Epoxidation Sequence Catalyzed by Hyoscyamine 6β-Hydroxylase
Hyoscyamine 6β-hydroxylase (H6H) is an Fe(II)- and 2-oxoglutarate-dependent (Fe/2OG) oxygenase that catalyzes the last two steps in the biosynthesis of scopolamine, a prolifically administered anti-nausea drug. After its namesake first reaction, H6H couples the newly installed C6-bonded oxygen to C7 to form the epoxide of scopolamine. Oxoiron(IV) (ferryl) intermediates initiate both reactions by cleaving C–H bonds, but it remains unclear how the enzyme switches target site and promotes (C6)O–C7 coupling in preference to C7 hydroxylation in the second step. In one possible epoxidation mechanism, the C6 oxygen would – analogously to mechanisms proposed for the Fe/2OG halogenases and, in the preceding paper, N-acetylnorloline synthase (LolO) – coordinate as alkoxide to the C7–H-cleaving ferryl intermediate to enable alkoxyl coupling to the ensuing C7 radical. Here we provide structural and kinetic evidence that H6H instead exploits the distinct spatial dependencies of competitive C–H-cleavage (C6 vs C7) and C–O-coupling (oxygen rebound vs cyclization) steps to promote the two-step sequence without substrate coordination or repositioning for the epoxidation step. Structural comparisons of ferryl-mimicking vanadyl complexes of wild-type H6H and a variant that preferentially hydroxylates C7 of 6-hydroxyhyoscyamine suggest that only a modest (~ 10°) shift in the Fe–O–H(C7) approach angle is sufficient to change the outcome. Finally, the observation that, in wild-type H6H, 2 H 2 O solvent also increases the C7-hydroxylation:epoxidation ratio by ~ 8-fold implies that the latter outcome requires cleavage of the alcohol O-H bond, which, unlike in the LolO oxacyclization, is not accomplished in advance of C–H cleavage.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Boundary condition for toroidal plasma flow imposed at the separatrix in high confinement JT-60U plasmas with edge localized modes and the physics process in pedestal structure formation
Modulation charge eXchange recombination spectroscopy measurements with high spatial and temporal resolution have made the evaluation of the toroidal plasma flow of fully stripped carbon impurity ions (V{sub ϕ}{sup C6+}) in the JT-60U tokamak peripheral region (including, in particular, the separatrix) possible with a better signal-to-noise ratio. By comparing co- and counter-neutral beam injection discharges experimentally, we have identified the boundary condition of V{sub ϕ}{sup C6+} and radial electric field shear (∇E{sub r}) imposed at the separatrix in high confinement (H-mode) plasmas with edge localized modes (ELMs). The V{sub ϕ}{sup C6+} value at the separatrix is not fixed at zero but varies with the momentum input direction. On the other hand, the ∇E{sub r} value is nearly zero (or very weakly positive) at the separatrix. Furthermore, the edge localized mode perturbation does not appear to affect both V{sub ϕ}{sup C6+} and ∇E{sub r} values at the separatrix as strongly as that in the pedestal region. The above experimental findings based on the precise edge measurements have been used to validate a theoretical model and develop a new empirical model. A better understanding of the physical process in the edge transport barrier (ETB) formation due to the sheared E{sub r} formation is also discussed.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Evaluation of pGL1-TNF-alpha therapy in combination with radiation
Long-term control of high-grade brain tumors is rarely achieved with current therapeutic regimens. In this study a new plasmid-based human tumor necrosis factor-alpha (TNF-alpha) expression vector was synthesized (pGL1-TNF-alpha) and evaluated together with radiation in the aggressive, rapidly growing C6 rat glioma model. pGL1-TNF-alpha was successfully transfected into C6 cells in vitro using a cationic polyamine method. Expression was detected up to 7 days and averaged 0.4 ng of TNF-alpha in the culture medium from 1x10(5) cells. The expressed protein was biologically functional, as evidenced by growth inhibition of L929, a TNF-alpha-susceptible cell line. Using fluorescence-labeled monoclonal antibodies and laser scanning cytometry, we confirmed that both the P55 and P75 receptors for TNF-alpha were present on the C6 cell membrane. However, the receptors were present at low density and P55 was expressed more than the P75 receptor. These findings were in contrast to results obtained with TNF-alpha-susceptible L929 cells. Tests in athymic mice showed that pGL1-TNF-alpha administered intratumorally 16-18 h before radiation (each modality given three times) significantly inhibited C6 tumor progression (P<0.05). This effect was more than additive, because pGL1-TNF-alpha alone did not slow tumor growth and radiation alone had little effect on tumor growth. These results indicate that pGL1-TNF-alpha has potential to augment the antitumor effects of radiation against a tumor type that is virtually incurable.
Non-NASA Center↗
Higher Order Chemistry Models in the CFD Simulation of Laser-Ablated Carbon Plumes
Production of single-walled carbon nanotubes (SWNT) has taken place for a number of years and by a variety of methods such-as laser ablation, chemical vapor deposition, and arc-jet ablation. Yet, little is actually understood about the exact chemical kinetics and processes that occur in SWNT formation. In recent time, NASA Johnson Space Center has devoted a considerable effort to the experimental evaluation of the laser ablation production process for SWNT originally developed at Rice University. To fully understand the nature of the laser ablation process it is necessary to understand the development of the carbon plume dynamics within the laser ablation oven. The present work is a continuation of previous studies into the efforts to model plume dynamics using computational fluid dynamics (CFD). The ultimate goal of the work is to improve understanding of the laser ablation process, and through that improved understanding, refine the laser ablation production of SWNT. Fig. 1 shows a basic schematic of the laser-ablation oven at NASA-JSC. Construction of the facility is simple in concept. Two concentric quartz tubes of 1.5 mm thickness form the inner and outer tubes with inside diameters of 2.2 and 5.08 cm respectively. At one end of the inner tube are located two 60 Hz pulsed lasers operating at 1064 nm and 532 nm wavelength with beam diameters of 5 mm aligned coaxially with the longitudinal axis of the inner quartz tube. For standard nanotube production runs, a 10 ns 532 nm pulse is followed 50 ns later by a 10 ns 1064 nm pulse. Each pulse is of 300 mJ energy. A target of carbon graphite with approximately 1% nickel and cobalt catalysts is located at the other end of the inner quartz tube. In the ordinary processing of SWNT, a base flow of 100 sccm of argon is maintained from the laser location and exits past the carbon target at a pressure of 66.7 kPa. These conditions yield a baseline mass flow through the chamber of 2.723x10(exp -6)kg/s of argon. The whole oven facility is heated to a temperature of 1473 K prior to nanotube production runs. Upon laser irradiation, part of the carbon target ablates immediately and forms a carbon vapor plume that penetrates into the argon base flow towards the laser initially at supersonic velocities. In the previous studies either a single carbon species, C3, was used to model the plume development, or a simplified 11 species carbon model reduced down from the Krestinin and Moravsky model for full fullerene chemistry was used. While both of these options yielded significant results, it was felt that the actual chemistry occ&g in the carbon plume might have a greater affect on the plume than assumed. Indeed, in the earlier attempts at modeling the carbon plume, several thermophysical characteristics could never be matched to experimental observations of plume development - mainly the propagation distance of the plume itself. In the present study, two additional chemistry models will be used to duplicate the previous studies simulations of the carbon plume. The first chemistry model used in this study is again a reduced form of the Krestinin and Moravsky rates. However the highest order carbon species allowed has been increased from C6 to C30 - therefore allowing the simulation of up to a half of the standard C60 fullerene. The second chemistry model investigated is a reduced form of a full carbon nanotube model developed at NASA-JSC. The C30 studies have already been accomplished at the present time, and the reduced SWNT model studies are currently underway. To pursue the current study, one sacrifice had to be made in that the simulation grid spacing had to be increased from 0.5 mm spacing to 1 mm spacing for the sake of computational efficiency since computational effort is proportional to the square of the number of grid points multiplied by the number of species considered. propagation that is far more in line with the experimental results observed by Puretzky et al as shown in Fig. 2. e C6 studies had yielded a far greater propagation in previous studies. In addition, chemical species development with the C30 model indicates that many higher order carbon species are produced outside of the plume proper (indicated by plotting contours of the background argon concentrations in Fig. 3) - this result was not observed in previous studies. In fact, some species primarily occurred outside of the plume itself - as shown for C27 in Fig. 4 when it is compared to Fig. 3. It could be asserted that this has occurred because all of the C27 in the plume had already been consumed in the formation of C30, but this does not seem to be indicated over time. Several other factors that arose in the previous studies have also been made more clear by the use of the higher order chemical models - one being that the use of c6 as an indicator species was mistaken. C6 is the only carbon species in the previous studies that was not injected into the flowfield as a boundary condition; it was therefore hoped that this species would provide insight into the formation of higher order carbon species for comparison to full SWNT production. But, when the plot of total mass in the plume is examined on a species by species basis in Fig. 5, it is seen that Cg was a fairly insignificant contributor to the total carbon mass in the plume and would not provide information on higher order carbon formation. the thermophysical characteristics of the carbon plume as well as simulate the carbon plume using the reduced SWNT model to provide an even better simulation of full chemistry effects upon plume propagation.
Scott, C. D.↗
The Collection 6 'dark-target' MODIS Aerosol Products
Aerosol retrieval algorithms are applied to Moderate resolution Imaging Spectroradiometer (MODIS) sensors on both Terra and Aqua, creating two streams of decade-plus aerosol information. Products of aerosol optical depth (AOD) and aerosol size are used for many applications, but the primary concern is that these global products are comprehensive and consistent enough for use in climate studies. One of our major customers is the international modeling comparison study known as AEROCOM, which relies on the MODIS data as a benchmark. In order to keep up with the needs of AEROCOM and other MODIS data users, while utilizing new science and tools, we have improved the algorithms and products. The code, and the associated products, will be known as Collection 6 (C6). While not a major overhaul from the previous Collection 5 (C5) version, there are enough changes that there are significant impacts to the products and their interpretation. In its entirety, the C6 algorithm is comprised of three sub-algorithms for retrieving aerosol properties over different surfaces: These include the dark-target DT algorithms to retrieve over (1) ocean and (2) vegetated-dark-soiled land, plus the (3) Deep Blue (DB) algorithm, originally developed to retrieve over desert-arid land. Focusing on the two DT algorithms, we have updated assumptions for central wavelengths, Rayleigh optical depths and gas (H2O, O3, CO2, etc.) absorption corrections, while relaxing the solar zenith angle limit (up to 84) to increase pole-ward coverage. For DT-land, we have updated the cloud mask to allow heavy smoke retrievals, fine-tuned the assignments for aerosol type as function of season location, corrected bugs in the Quality Assurance (QA) logic, and added diagnostic parameters such as topographic altitude. For DT-ocean, improvements include a revised cloud mask for thin-cirrus detection, inclusion of wind speed dependence in the retrieval, updates to logic of QA Confidence flag (QAC) assignment, and additions of important diagnostic information. At the same time as we have introduced algorithm changes, we have also accounted for upstream changes including: new instrument calibration, revised land-sea masking, and changed cloud masking. Upstream changes also impact the coverage and global statistics of the retrieved AOD. Although our responsibility is to the DT code and products, we have also added a product that merges DT and DB product over semi-arid land surfaces to provide a more gap-free dataset, primarily for visualization purposes. Preliminary validation shows that compared to surface-based sunphotometer data, the C6, Level 2 (along swath) DT-products compare at least as well as those from C5. C6 will include new diagnostic information about clouds in the aerosol field, including an aerosol cloud mask at 500 m resolution, and calculations of the distance to the nearest cloud from clear pixels. Finally, we have revised the strategy for aggregating and averaging the Level 2 (swath) data to become Level 3 (gridded) data. All together, the changes to the DT algorithms will result in reduced global AOD (by 0.02) over ocean and increased AOD (by 0.02) over land, along with changes in spatial coverage. Changes in calibration will have more impact to Terras time series, especially over land. This will result in a significant reduction in artificial differences in the Terra and Aqua datasets, and will stabilize the MODIS data as a target for AEROCOM studie
Aerosol retrieval algorithms↗
Effect of MODIS Terra Radiometric Calibration Improvements on Collection 6 Deep Blue Aerosol Products: Validation and Terra/Aqua Consistency
The Deep Blue (DB) algorithm's primary data product is midvisible aerosol optical depth (AOD). DB applied to Moderate Resolution Imaging Spectroradiometer (MODIS) measurements provides a data record since early 2000 for MODIS Terra and mid-2002 for MODIS Aqua. In the previous data version (Collection 5, C5), DB production from Terra was halted in 2007 due to sensor degradation; the new Collection 6 (C6) has both improved science algorithms and sensor radiometric calibration. This includes additional calibration corrections developed by the Ocean Biology Processing Group to address MODIS Terra's gain, polarization sensitivity, and detector response versus scan angle, meaning DB can now be applied to the whole Terra record. Through validation with Aerosol Robotic Network (AERONET) data, it is shown that the C6 DB Terra AOD quality is stable throughout the mission to date. Compared to the C5 calibration, in recent years the RMS error compared to AERONET is smaller by approximately 0.04 over bright (e.g., desert) and approximately 0.01-0.02 over darker (e.g., vegetated) land surfaces, and the fraction of points in agreement with AERONET within expected retrieval uncertainty higher by approximately 10% and approximately 5%, respectively. Comparisons to the Aqua C6 time series reveal a high level of correspondence between the two MODIS DB data records, with a small positive (Terra-Aqua) average AOD offset <0.01. The analysis demonstrates both the efficacy of the new radiometric calibration efforts and that the C6 MODIS Terra DB AOD data remain stable (to better than 0.01 AOD) throughout the mission to date, suitable for quantitative scientific analyses.
Collection 6 Deep Blue↗
Evaluation of VIIRS, GOCI, and MODIS Collection 6 AOD Retrievals Against Ground Sunphotometer Observations Over East Asia
Persistent high aerosol loadings together with extremely high population densities have raised serious air quality and public health concerns in many urban centers in East Asia. However, ground-based air quality monitoring is relatively limited in this area. Recently, satellite-retrieved Aerosol Optical Depth (AOD) at high resolution has become a powerful tool to characterize aerosol patterns in space and time. Using ground AOD observations from the Aerosol Robotic Network (AERONET) and the Distributed Regional Aerosol Gridded Observation Networks (DRAGON)-Asia Campaign, as well as from handheld sunphotometers, we evaluated emerging aerosol products from the Visible Infrared Imaging Radiometer Suite (VIIRS) aboard the Suomi National Polar-orbiting Partnership (S-NPP), the Geostationary Ocean Color Imager (GOCI) aboard the Communication, Ocean, and Meteorology Satellite (COMS), and Terra and Aqua Moderate Resolution Imaging Spectroradiometer (MODIS) (Collection 6) in East Asia in 2012 and 2013. In the case study in Beijing, when compared with AOD observations from handheld sunphotometers, 51% of VIIRS Environmental Data Record (EDR) AOD, 37% of GOCI AOD, 33% of VIIRS Intermediate Product (IP) AOD, 26% of Terra MODIS C6 3km AOD, and 16% of Aqua MODIS C6 3km AOD fell within the reference expected error (EE) envelope (+/-0.05/+/- 0.15 AOD). Comparing against AERONET AOD over the JapanSouth Korea region, 64% of EDR, 37% of IP, 61% of GOCI, 39% of Terra MODIS, and 56% of Aqua MODIS C6 3km AOD fell within the EE. In general, satellite aerosol products performed better in tracking the day-to-day variability than tracking the spatial variability at high resolutions. The VIIRS EDR and GOCI products provided the most accurate AOD retrievals, while VIIRS IP and MODIS C6 3km products had positive biases.
Xiao, Q.↗
Validation of Quasi-Invariant Ice Cloud Radiative Quantities with MODIS Satellite-Based Cloud Property Retrievals
Similarity relations applied to ice cloud radiance calculations are theoretically analyzed and numerically validated. If t(1v) and t(1vg) are conserved where t is optical thickness, v the single-scattering albedo, and g the asymmetry factor, it is possible that substantially different phase functions may give rise to similar radiances in both conservative and non-conservative scattering cases, particularly in the case of large optical thicknesses. In addition to theoretical analysis, this study uses operational ice cloud optical thickness retrievals from the Moderate Resolution Imaging Spectroradiometer (MODIS) Level 2 Collection5 (C5) and Collection 6 (C6) cloud property products to verify radiative similarity relations. It is found that, if the MODIS C5 and C6 ice cloud optical thickness values are multiplied by their respective (1wg)factors, the resultant products referred to as the effective optical thicknesses become similar with their ratio values around unity. Furthermore, the ratios of the C5 and C6 ice cloud effective optical thicknesses display an angular variation pattern similar to that of the corresponding ice cloud phase function ratios. The MODIS C5 and C6 values of ice cloud similarity parameter, defined as [(1w)(1(exp. 1/2)wg)]12, also tend to be similar.
Radiative transfer↗