First Odin sub-mm retrievals in the tropical upper troposphere: ice cloud properties

International audienceMore accurate global measurements of the amount of ice in thicker clouds are needed to validate atmospheric models and sub-mm radiometry can be an important component in this respect. A cloud ice retrieval scheme for the first such instrument in space, Odin-SMR, is presented here. Several advantages of sub-mm observations are shown, such as low influence of particle shape and orientation, and a high dynamic range of the retrievals. In the case of Odin-SMR, only cloud ice above ?12.5 km can be measured. The present retrieval scheme gives a detection threshold of about 4 g/m2 above 12.5 km and does not saturate even for thickest observed clouds (>500 g/m2). The main retrieval uncertainties are the assumed particle size distribution and cloud inhomogeneity effects. The overall retrieval accuracy is estimated to be ~75%. The retrieval error is judged to have large random components and to be significantly lower than this value for averaged results, but high fixed errors can not be excluded. However, a firm lower value can always be provided. Initial results are found to be consistent with similar Aura MLS retrievals, but show important differences to corresponding data from atmospheric models. This first retrieval algorithm is limited to lowermost Odin-SMR tangent altitudes, and further development should improve the detection threshold and the vertical resolution. It should also be possible to decrease the retrieval uncertainty associated with cloud inhomogeneities by detailed analysis of other data sets

Direct evidence of terahertz emission arising from anomalous Hall effect

A detailed understanding of the different mechanisms being responsible for terahertz (THz) emission in ferromagnetic (FM) materials will aid in designing efficient THz emitters. In this report, we present direct evidence of THz emission from single layer Co$_{0.4}$Fe$_{0.4}$B$_{0.2}$ (CoFeB) FM thin films. The dominant mechanism being responsible for the THz emission is the anomalous Hall effect (AHE), which is an effect of a net backflow current in the FM layer created by the spin-polarized current reflected at the interfaces of the FM layer. The THz emission from the AHE-based CoFeB emitter is optimized by varying its thickness, orientation, and pump fluence of the laser beam. Results from electrical transport measurements show that skew scattering of charge carriers is responsible for the THz emission in the CoFeB AHE-based THz emitter.Comment: 5 pages, 4 figure

Comparison between the first Odin-SMR, Aura MLS and CloudSat retrievals of cloud ice mass in the upper tropical troposphere

International audienceEmerging microwave satellite techniques are expected to provide improved global measurements of cloud ice mass. CloudSat, Aura MLS and Odin-SMR fall into this category and first cloud ice retrievals from these instruments are compared. The comparison is made for partial ice water columns above 12 km, following the SMR retrieval product. None of the instruments shows significant false cloud detections and a consistent view of the geographical distribution of cloud ice is obtained, but differences on the absolute levels exist. CloudSat gives the lowest values, with an overall mean of 2.12 g/m2. A comparable mean for MLS is 4.30 g/m2. This relatively high mean can be an indication of overestimation of the vertical altitude of cloud ice by the MLS retrievals. The vertical response of SMR has also some uncertainty, but this does not affect the comparison between MLS and CloudSat. SMR observations are sensitive to cloud inhomogeneities inside the footprint and some compensation is required. Results in good agreement with CloudSat, both in regard of the mean and probability density functions, are obtained for a weak compensation, while a simple characterisation of the effect indicates the need for stronger compensation. The SMR mean was found to be 1.89/2.62/4.10 g/m2 for no/selected/strongest compensation, respectively. Assumptions about the particle size distribution are a consideration for all three instruments, and constitute the dominating retrieval uncertainty for CloudSat. The comparison indicates a retrieval accuracy of about 40% (3.1±1.2 g/m2). This number is already very small compared to uncertainties of cloud ice parametrisation in atmospheric models, but can be decreased further through a better understanding of main retrieval error sources

Comparison between early Odin-SMR, Aura MLS and CloudSat retrievals of cloud ice mass in the upper tropical troposphere

International audienceEmerging microwave satellite techniques are expected to provide improved global measurements of cloud ice mass. CloudSat, Aura MLS and Odin-SMR fall into this category and early cloud ice retrievals from these instruments are compared. The comparison follows the SMR retrieval product and is made for partial ice water columns above 12 km. None of the retrievals shows a significant degree of false cloud detections, the ratio between local mean values from the instruments is fairly constant and a consistent view of the geographical distribution of cloud ice is obtained. However, important differences on the absolute levels exist, where the overall mean is 9.6, 4.2 and 3.7 g m?2 for CloudSat, SMR and MLS, respectively. Assumptions about the particle size distribution (PSD) are a consideration for all three instruments and constitute the dominating retrieval uncertainty for CloudSat. The mean for CloudSat when applying the same PSD as for MLS and SMR was estimated to 6.3 g m?2. A second main consideration for MLS and SMR are the effects caused by the poorer spatial resolution: a possible vertical misplacement of retrieved values and an impact of cloud inhomogeneities. The latter effect was found to be the dominating retrieval uncertainty for SMR, giving a possible mean value range of 2.3?8.9 g m?2. The comparison indicates a common retrieval accuracy in the order of 70%. Already this number should suffice for improved validations of cloud ice parametrisation schemes in atmospheric models, but a substantially better consistency between the datasets should be attainable through an increased understanding of main retrieval error sources

Quantum mechanics/molecular mechanics modeling of drug metabolism:Mexiletine N-hydroxylation by cytochrome P450 1A2

The mechanism of cytochrome P450­(CYP)-catalyzed hydroxylation of primary amines is currently unclear and is relevant to drug metabolism; previous small model calculations have suggested two possible mechanisms: direct N-oxidation and H-abstraction/rebound. We have modeled the N-hydroxylation of (<i>R</i>)-mexiletine in CYP1A2 with hybrid quantum mechanics/molecular mechanics (QM/MM) methods, providing a more detailed and realistic model. Multiple reaction barriers have been calculated at the QM­(B3LYP-D)/MM­(CHARMM27) level for the direct N-oxidation and H-abstraction/rebound mechanisms. Our calculated barriers indicate that the direct N-oxidation mechanism is preferred and proceeds via the doublet spin state of Compound I. Molecular dynamics simulations indicate that the presence of an ordered water molecule in the active site assists in the binding of mexiletine in the active site, but this is not a prerequisite for reaction via either mechanism. Several active site residues play a role in the binding of mexiletine in the active site, including Thr124 and Phe226. This work reveals key details of the N-hydroxylation of mexiletine and further demonstrates that mechanistic studies using QM/MM methods are useful for understanding drug metabolism

Many-body GW calculations of ground-state properties: Quasi-2D electron systems and van der Waals forces

We present GW many-body results for ground-state properties of two simple but very distinct families of inhomogeneous systems in which traditional implementations of density-functional theory (DFT) fail drastically. The GW approach gives notably better results than the well-known random-phase approximation, at a similar computational cost. These results establish GW as a superior alternative to standard DFT schemes without the expensive numerical effort required by quantum Monte Carlo simulations

Atomic Supersymmetry, Rydberg Wave Packets, and Radial Squeezed States

We study radial wave packets produced by short-pulsed laser fields acting on Rydberg atoms, using analytical tools from supersymmetry-based quantum-defect theory. We begin with a time-dependent perturbative calculation for alkali-metal atoms, incorporating the atomic-excitation process. This provides insight into the general wave packet behavior and demonstrates agreement with conventional theory. We then obtain an alternative analytical description of a radial wave packet as a member of a particular family of squeezed states, which we call radial squeezed states. By construction, these have close to minimum uncertainty in the radial coordinates during the first pass through the outer apsidal point. The properties of radial squeezed states are investigated, and they are shown to provide a description of certain aspects of Rydberg atoms excited by short-pulsed laser fields. We derive expressions for the time evolution and the autocorrelation of the radial squeezed states, and we study numerically and analytically their behavior in several alkali-metal atoms. Full and fractional revivals are observed. Comparisons show agreement with other theoretical results and with experiment.Comment: published in Physical Review

Direct comparison of nick-joining activity of the nucleic acid ligases from bacteriophage T4

The genome of bacteriophage T4 encodes three polynucleotide ligases, which seal the backbone of nucleic acids during infection of host bacteria. The T4Dnl (T4 DNA ligase) and two RNA ligases [T4Rnl1 (T4 RNA ligase 1) and T4Rnl2] join a diverse array of substrates, including nicks that are present in double-stranded nucleic acids, albeit with different efficiencies. To unravel the biochemical and functional relationship between these proteins, a systematic analysis of their substrate specificity was performed using recombinant proteins. The ability of each protein to ligate 20 bp double-stranded oligonucleotides containing a single-strand break was determined. Between 4 and 37 °C, all proteins ligated substrates containing various combinations of DNA and RNA. The RNA ligases ligated a more diverse set of substrates than T4Dnl and, generally, T4Rnl1 had 50-1000-fold lower activity than T4Rnl2. In assays using identical conditions, optimal ligation of all substrates was at pH 8 for T4Dnl and T4Rnl1 and pH 7 for T4Rnl2, demonstrating that the protein dictates the pH optimum for ligation. All proteins ligated a substrate containing DNA as the unbroken strand, with the nucleotides at the nick of the broken strand being RNA at the 3'-hydroxy group and DNA at the 5'-phosphate. Since this RNA-DNA hybrid was joined at a similar maximal rate by T4Dnl and T4Rnl2 at 37 °C, we consider the possibility that this could be an unexpected physiological substrate used during some pathways of 'DNA repair'

Semiconducting Monolayer Materials as a Tunable Platform for Excitonic Solar Cells

The recent advent of two-dimensional monolayer materials with tunable optoelectronic properties and high carrier mobility offers renewed opportunities for efficient, ultra-thin excitonic solar cells alternative to those based on conjugated polymer and small molecule donors. Using first-principles density functional theory and many-body calculations, we demonstrate that monolayers of hexagonal BN and graphene (CBN) combined with commonly used acceptors such as PCBM fullerene or semiconducting carbon nanotubes can provide excitonic solar cells with tunable absorber gap, donor-acceptor interface band alignment, and power conversion efficiency, as well as novel device architectures. For the case of CBN-PCBM devices, we predict the limit of power conversion efficiencies to be in the 10 - 20% range depending on the CBN monolayer structure. Our results demonstrate the possibility of using monolayer materials in tunable, efficient, polymer-free thin-film solar cells in which unexplored exciton and carrier transport regimes are at play.Comment: 7 pages, 5 figure