Long-range synthon Aufbau modules (LSAM) in crystal structures: systematic changes in C6H6-nFn (0 <= n <= 6) fluorobenzenes

We discuss the assembly of a three-dimensional molecular crystal in terms of short-range supramolecular synthons that spontaneously organize themselves according to Aufbau principles into long-range geometries characteristic of the molecules themselves. For this purpose we have examined the systematic changes in the known crystal structures of a family of fluorobenzenes, C6H6-nFn, where 0 <= n <= 6. Crystal assembly is initiated by forming long-range synthon Aufbau modules (LSAM) that carry the imprint of the synthons. For example, when 1 <= n <= 5 the short-range synthons use H center dot center dot center dot F interactions to form the LSAMs. In the n = 0 and n = 6 compounds, the synthons are H center dot center dot center dot C and F center dot center dot center dot C interactions, respectively. The LSAMs are usually one-dimensional. In this study we show that these 1D LSAMs assemble into 2D quasi-hexagonal close-packed layers. The 3D crystal structure is obtained from the various kinds of close-packing known for these 2D layers. The final stages of this 1D -> 2D -> 3D assembly seem to be more influenced by the packing of LSAMs than by any other factor. In these final stages, there may not be so much influence exerted by the stronger short-range synthons. We discuss the evolution of these fluorobenzene crystal structures in terms of putative LSAMs and the purely geometric relationships between the n and (6 - n) compounds that can thus be expected. Such particle-hole pairs show structural similarities. Our discussion is quantified by the interpretation of intermolecular distances in terms of atomic sizes and with qualitative predictions of magnetic model systems.

Systematic bias in MODIS dust aerosol retrieval at Kanpur (AERONET), Indo-Gangetic Basin - art.no.640816

We have compared the spectral aerosol optical depth (AOD) and aerosol fine mode fraction (AFMF) derived from Moderate Resolution Imaging Spectroradiometer (MODIS) with those of Aerosol Robotic Network (AERONET) at Kanpur (26.45N, 80.35E), northern India for the pre-monsoon season (March to June, 2001-2005). We found that MODIS systematically overestimates AOD during pre-monsoon season (known to be influenced by dust transport from north-west of India). The errors in AOD were correlated with the MODIS top-of-atmosphere apparent surface reflectance in 2.1 mu m channel (rho*(2.1)). MODIS aerosol algorithm uses p*(2.1) to derive the surface reflectance in visible channels (rho(0.47), rho(0.66)) using an empirical mid IR-visible correlation (rho(0.47) = rho(2.1)/4, rho(0.66) = rho(2.1)/2). The large uncertainty in estimating surface reflectance in visible channels (Delta rho(0.66)+/- 0.04, Delta rho(0.47)+/- 0.02) at higher values of p*(2.1) (p*(2.1) > 0.18) leads to higher aerosol contribution in the total reflected radiance at top-of atmosphere to compensate for the reduced surface reflectance in visible channels and thus leads to overestimation of AOD. This was also reflected in the very low values of AFMF during pre-monsoon whose accuracy depends on the aerosol path radiance in 0.47 and 0.66 mu m channels and aerosol models. The errors in AOD were also high in the scattering angle range 110 degrees-140 degrees, where the effect of dust non-spherity on its optical properties is significant. The direct measurements of spectral surface reflectance are required over the Indo-Gangetic basin in order to validate the mid IR-visible relationship. MODIS aerosol models should also be modified to incorporate the effect of non-spherity of dust aerosols.

On-board correction of systematic error of Earth sensors

Infrared Earth sensors are used in spacecraft for attitude sensing. Their accuracy is limited by systematic and random errors. Dominant sources of systematic errors are analyzed for a typical scanning infrared Earth sensor used in a remote-sensing satellite in a 900-km sun-synchronous orbit. The errors considered arise from 1) seasonable variation of infrared radiation, 2) oblate shape of the Earth, 3) ambient temperature of sensors, 4) changes in spin/scan period, and 5) misalignment of the axis of the sensors. Simple relations are derived using least-squares curve fitting for onboard correction of these errors. With these, it is possible to improve the accuracy of attitude determination by eight fold and achieve performance comparable to ground-based post-facto attitude computation.

Systematic Organic UV Photoelectron Spectroscopy

Photoelectron spectroscopy (PES) provides valuable information on the ionization energies of atoms and molecules. The ionization energy (IE) is given by the relation.hv = IE + T where hv is t h e energy of the radiation and T i s the kinetic energy of the electron. The IEs are directly related to the orbital energies (Koopmans' theorem). By employing UV radiation (HeI. 21.2 eV. or HeII. 40.8 eV). extensive data on the ionization of valence electrons in organic molecules have been obtained in recent years. These studies of UV photoelectron spectroscopy. originated by Turner, have provided a direct probe into the energy levels of organic molecules. Molecular orbital calculations of various degrees of sophistication are generally employed to make assignments of the PES bands. Analysis of the vibrational structure of PES bands has not only provided structural information on the molecular ions, but has also been of value in band assignments. Dewar and co-workers [1, 2) presented summaries of available PES data on organic molecules in 1969 and 1970. Turner et al. [3] published a handbook of Hel spectra of organic molecules in 1970. Since then, a few books [4-7] discussing the principles and applications of UV photoelectron spectroscopy have appeared of which special mention should be made of the recent article by Heilbronner and Maier [7]. There has, however, been no comprehensive review of the vast amount of data on the UV-PES of organic molecules published in the literature since 1970.

Visiting the cell biology of Salmonella infection

Salmonella, a Gram-negative facultative intracellular pathogen is capable of infecting vast array of hosts. The striking ability of Salmonella to overcome every hurdle encountered in the host proves that they are true survivors. In the host, Salmonella infects various cell types and needs to survive and replicate by countering the defense mechanism of the specific cell. In this review, we will summarize the recent insights into the cell biology of Salmonella infection. Here, we will focus on the findings that deal with the specific mechanism of various cell types to control Salmonella infection. Further, the survival strategies of the pathogen in response to the host immunity will also be discussed in detail. Better understanding of the mechanisms by which Salmonella evade the host defense system and establish pathogenesis will be critical in disease management. (C) 2010 Institut Pasteur. Published by Elsevier Masson SAS. All rights reserved.

Three Dimensional Line-Clipping by Systematic Enumeration

Three dimensional clipping is a critical component of the 3D graphics pipeline. A new 3D clipping algorithm is presented in this paper. An efficient 2D clipping routine reported earlier has been used as a submodule. This algorithm uses a new classification scheme for lines of all possible orientations with respect to a rectangular parallelopiped view volume. The performance of this algorithm has been evaluated using exact arithmetic operation counts. It is shown that our algorithm requires less arithmetic operations than the Cyrus-Beck 3D clipping algorithm in all cases. It is also shown that for lines that intersect the clipping volume, our algorithm performs better than the Liang-Barsky 3D clipping algorithm.

Systematic crystallographic investigation of hydrogen-bonded networks involving monohydrogen tartrate-amine complexes: Potential materials for nonlinear optics

Crystal structures of six binary salts involving aromatic amines as cations and hydrogen tartrates as anions are presented. The materials are 2,6-xylidinium-L-monohydrogen tartrate monohydrate, C12H18O6.5N, P22(1)2(1), a = 7.283(2) Angstrom, b = 17.030(2) Angstrom, c = 22.196(2) Angstrom, Z = 8; 2,6-xylidinium-D-dibenzoyl monohydrogen tartrate, C26H25O8N, P2(1), a = 7.906(1) Angstrom, b = 24.757(1) Angstrom, c = 13.166(1) Angstrom, beta = 105.01(1)degrees, Z = 4; 2,3-xylidinium-D-dibenzoyl monohydrogen tartrate monohydrate, C26H26O8.5N, P2(1), a = 7.837(1) Angstrom, b = 24.488(1) Angstrom, c = 13.763(1) Angstrom, beta = 105.69(1)degrees, Z = 4; 2-toluidinium-D-dibenzoyl monohydrogen tartrate, C25H23O8N, P2(1)2(1)2(1), a = 13.553(2) Angstrom, b = 15.869(3) Angstrom, c = 22.123(2) Angstrom, Z = 8; 3-toluidinium-D-dibenzoyl monohydrogen tartrate (1:1), C25H23O8N, P1, a = 7.916(3) Angstrom, b = 11.467(6) Angstrom, c = 14.203(8) Angstrom, alpha = 96.44(4)degrees, beta = 98.20(5)degrees, = 110.55(5)degrees, Z = 2; 3-toluidinium-D-dibenzoyl tartrate dihydrate (1:2), C32H36O10N, P1, a = 7.828(3) Angstrom, b = 8.233(1) Angstrom, c = 24.888(8) Angstrom, alpha = 93.98 degrees, beta = 94.58(3)degrees, = 89.99(2)degrees, Z = 2. An analysis of the hydrogen-bonding schemes in terms of crystal packing, stoichiometric variations, and substitutional variations in these materials provides insights to design hydrogen-bonded networks directed toward the engineering of crystalline nonlinear optical materials.

Systematic trends in structural and thermodynamic properties of ternary oxides in the systems Ln-Pd-O (Ln = lanthanide element)

Isothermal sections of the phase diagrams for the systems Ln-Pd-O (Ln = lanthanide element) at 1223 K indicate the presence of two inter-oxide compounds Ln(4)PdO(7) and Ln(2)Pd(2)O(5) for Ln = La, Pr, Nd, Sm, three compounds Ln(4)PdO(7), Ln(2)PdO(4) and Ln(2)Pd(2)O(5) for Ln = Eu, Gd and only one compound of Ln(2)Pd(2)O(5) for Ln = Tb to Ho. The lattice parameters of the compounds Ln(4)PdO(7), Ln(2)PdO(4) and Ln(2)Pd(2)O(5) show systematic nonlinear variation with atomic number. The unit cell volumes decrease with increasing atomic number. The standard Gibbs energies, enthalpies and entropies of formation of the ternary oxides from their component binary oxides (Ln(2)O(3) and PdO) have been measured recently using an advanced version of the solid-state electrochemical cell. The Gibbs energies and enthalpies of formation become less negative with increasing atomic number of Ln. For all the three compounds, the variation in Gibbs energy and enthalpy of formation with atomic number is markedly non-linear. The decrease in stability with atomic number is most pronounced for Ln(2)Pd(2)O(5), followed by Ln(4)PdO(7) and Ln(2)PdO(4). This is probably related to the repulsion between Pd2+ ions on the opposite phases Of O-8 cubes in Ln(2)Pd(2)O(5), and the presence of Ln-filled O-8 cubes that share three faces with each other in Ln4PdO7. The values for entropy of formation of all the ternary oxides from their component binary oxides are relatively small. Although the entropies of formation show some scatter, the average value for Ln = La, Pr, Nd is more negative than the average value for the other lanthanide elements. From this difference, an average value for the structure transformation entropy of Ln(2)O(3) from C-type to A-type is estimated as 0.87 J.mol(-1).K-1. The standard Gibbs energies of formation of these ternary oxides from elements at 1223 K are presented as a function of lanthanide atomic number. By invoking the Neumann-Kopp rule for heat capacity, thermodynamic properties of the inter-oxide compounds at 298.15 K are estimated. (C) 2002 Elsevier Science Ltd. All rights reserved.

A Systematic Approach to Synthesis of Verification Test-suites for Modular SoC Designs

Verification is one of the important stages in designing an SoC (system on chips) that consumes upto 70% of the design time. In this work, we present a methodology to automatically generate verification test-cases to verify a class of SoCs and also enable re-use of verification resources created from one SoC to another. A prototype implementation for generating the test-cases is also presented.