The shape influence on the overall single scattering properties of a sample in random orientation

[EN] In order to identify the type of scattering profile that corresponds to some specific shapes, we have performed calculations of some scattering properties for those shapes with a fixed size distribution. Aggregates of different numbers of spheres have been used to fit the laboratory measurements of fly ashes. The results for other shapes, such as rectangular prisms with different axial proportions, particles made of joined cubes, and particles with different fluffiness, are also shown. From all these calculations, it is concluded that the size-averaged scattering matrix elements resembles Rayleigh features, for the size distribution stopping at 1.0¿m, when either the number of spheres or cubes of the aggregates is increased, the shape becomes flatter or the particles become fluffier. We also show the effect of the refractive index on the Qsca vs. X curve in the case of strongly absorbing particles. A tendency to reach the geometric optic regime is observed instead of the Rayleigh regime using the same size distribution. © 2011 Elsevier Ltd.We are grateful to B.T. Draine and P.J. Flatau for making their DDA code available. This work was supported by ‘‘Programa Incentivo a la Investigacion de la UPV’’Vilaplana Cerda, RI.; Luna Molina, R.; Guirado, D. (2011). The shape influence on the overall single scattering properties of a sample in random orientation. Journal of Quantitative Spectroscopy and Radiative Transfer. 112(11):1838-1847. doi:10.1016/j.jqsrt.2011.01.006S183818471121

Optimal Filling of Shapes

We present filling as a type of spatial subdivision problem similar to covering and packing. Filling addresses the optimal placement of overlapping objects lying entirely inside an arbitrary shape so as to cover the most interior volume. In n-dimensional space, if the objects are polydisperse n-balls, we show that solutions correspond to sets of maximal n-balls. For polygons, we provide a heuristic for finding solutions of maximal discs. We consider the properties of ideal distributions of N discs as N approaches infinity. We note an analogy with energy landscapes.Comment: 5 page

Dynamical and temporal characterization of the total ozone column over Spain

As the ozone is one of the most relevant variables in the climate system, to get further in its long-term characterization is a critical issue. In this study, measurements of total ozone column (TOC) from five well-calibrated Brewer spectrophotometers placed in the Iberian Peninsula are analyzed. The temporal trend rate for TOC is +9.3 DU per decade for the period 1993–2012 in Central Iberian Peninsula. However, the low TOC levels during 2011 and 2012 over the study region notably reduce this rate. Empirical linear relationships are established between TOC and pressure, height, and temperature of the tropopause. The linear fits showed seasonal and latitudinal dependence, with stronger relationships during winter and spring. Events with the presence of a double tropopause (DT) are proved to be characteristic of the study region. The decrease in TOC levels when these anomalous events occur is quantified around 10 % in winter and spring with respect to the usual cases with a single tropopause. The total weight of the DT events with respect to the annual values is about 20 %, with a negligible occurrence in summer and autumn and being latitudinal-dependent. The North Atlantic Oscillation (NAO) index explains 30 % of the total ozone variability in winter. The DT events are found to be more frequent during phases with positive NAO.This work was partially supported the Ministerio de Ciencia e Innovación through project CGL2011-29921-C02-01

Intercomparison of aerosol optical depth measurements in the UVB using Brewer Spectrophotometers and a Li-Cor Spectrophotometer

The first Iberian UV radiation intercomparison was held at “El Arenosillo”-Huelva station of the Instituto Nacional de Técnica Aeroespatial (INTA) from September 1 to 10, 1999. During this campaign, seven Brewer spectrophotometers and one Li-Cor spectrophotometer measured the total column aerosol optical depth (AOD) at 306, 310, 313.5, 316.75 and 320 nm. The AOD calibration of one Brewer was transferred to all other Brewers using one day of intensive measurements. The remaining days were used to observe the stability and reproducibility of the AOD measurements by the different instruments. All Brewer spectrophotometers agreed to within an AOD of 0.03 during the whole measurement campaign. The differences in AOD between the Li-Cor spectrophotometer and the Brewer spectrophotometers were between −0.07 and +0.02 at 313.5, 316.75, and 320 nm. This investigation demonstrates the possibility of using the existing worldwide Brewer network as a global UV aerosol network for AOD monitoring.The first Iberian UV radiation intercomparison was supported by the CICYT, project CLI97- 0345-C05-05 under the coordination of INM

Comparison of GOME-2/MetOp total ozone data with Brewer spectroradiometer data over the Iberian Peninsula

The main objective of this article is to compare the total ozone data from the new Global Ozone Monitoring Experiment instrument (GOME-2/MetOp) with reliable ground-based measurement recorded by five Brewer spectroradiometers in the Iberian Peninsula. In addition, a similar comparison for the predecessor instrument GOME/ERS-2 is described. The period of study is a whole year from May 2007 to April 2008. The results show that GOME-2/MetOp ozone data already has a very good quality, total ozone columns are on average 3.05% lower than Brewer measurements. This underestimation is higher than that obtained for GOME/ERS-2 (1.46%). However, the relative differences between GOME-2/MetOp and Brewer measurements show significantly lower variability than the differences between GOME/ERS-2 and Brewer data. Dependencies of these relative differences with respect to the satellite solar zenith angle (SZA), the satellite scan angle, the satellite cloud cover fraction (CF), and the ground-based total ozone measurements are analyzed. For both GOME instruments, differences show no significant dependence on SZA. However, GOME-2/MetOp data show a significant dependence on the satellite scan angle (+1.5%). In addition, GOME/ERS-2 differences present a clear dependence with respect to the CF and ground-based total ozone; such differences are minimized for GOME-2/MetOp. The comparison between the daily total ozone values provided by both GOME instruments shows that GOME-2/MetOp ozone data are on average 1.46% lower than GOME/ERS-2 data without any seasonal dependence. Finally, deviations of a priori climatological ozone profile used by the satellite retrieval algorithm from the true ozone profile are analyzed. Although excellent agreement between a priori climatological and measured partial ozone values is found for the middle and high stratosphere, relative differences greater than 15% are common for the troposphere and lower stratosphere.This work was partially supported by Ministerio de Educacion y Ciencia under project CGL2005-05693-C03-03/CLI and by Ministerio de Ciencia e Innovacion under project CGL2008-05939-C03-02/CLI

Structural and vibrational study of cubic Sb2O3 under high pressure

We report an experimental and theoretical study of antimony oxide (Sb 2O 3) in its cubic phase (senarmontite) under high pressure. X-ray diffraction and Raman scattering measurements up to 18 and 25 GPa, respectively, have been complemented with ab initio total-energy and lattice-dynamics calculations. X-ray diffraction measurements do not provide evidence of a space-group symmetry change in senarmontite up to 18 GPa. However, Raman scattering measurements evidence changes in the pressure coefficients of the Raman mode frequencies at 3.5 and 10 GPa, respectively. The behavior of the Raman modes with increasing pressure up to 25 GPa is fully reproduced by the lattice-dynamics calculations in cubic Sb 2O 3. Therefore, the combined analysis of both experiments and lattice-dynamics calculations suggest the occurrence of two isostructural phase transformations at 3.5 and 10 GPa, respectively. Total-energy calculations show that the isostructural phase transformations occur through local atomic displacements in which senarmontite loses its molecular character to become a three-dimensional solid. In addition, our calculations provide evidence that cubic senarmontite cannot undergo a phase transition to orthorhombic valentinite at high pressure, and that a phase transition to a ß-Bi 2O 3-type structure is possible above 25 GPa. © 2012 American Physical Society.Financial support from the Spanish Consolider Ingenio 2010 Program (Project No. CDS2007-00045) is acknowledged. The work was also supported by Spanish MICCIN under Projects No. CTQ2009-14596-C02-01 and No. MAT2010-21270-C04-01/04 as well as from Comunidad de Madrid and European Social Fund, S2009/PPQ-1551 4161893 (QUIMAPRES) and from Vicerrectorado de Investigacion de la Universitat Politecnica de Valencia under projects UPV2011-0914 PAID-05-11 and UPV2011-0966 PAID-06-11. Spanish Fundacio Bancaixa Project No. P1-1A2009-08 and Brazilian Capes/Fundacion Carolina (BEX 3939/10-3) are also acknowledged.Pereira, ALJ.; Gracia, L.; Santamaría-Pérez, D.; Vilaplana Cerda, RI.; Manjón Herrera, FJ.; Errandonea, D.; Nalin, M.... (2012). Structural and vibrational study of cubic Sb2O3 under high pressure. Physical Review B. 85(17):174108-1-174108-11. https://doi.org/10.1103/PhysRevB.85.174108S174108-1174108-118517Youk, J. H., Kambour, R. P., & MacKnight, W. J. (2000). Polymerization of Ethylene Terephthalate Cyclic Oligomers with Antimony Trioxide†. Macromolecules, 33(10), 3594-3599. doi:10.1021/ma991838dZabinski, J. S., Donley, M. S., & McDevitt, N. T. (1993). Mechanistic study of the synergism between Sb2O3 and MoS2 lubricant systems using Raman spectroscopy. Wear, 165(1), 103-108. doi:10.1016/0043-1648(93)90378-yGhosh, A., & Chakravorty, D. (1991). Transport properties of semiconducting CuO-Sb2O3-P2O5glasses. Journal of Physics: Condensed Matter, 3(19), 3335-3342. doi:10.1088/0953-8984/3/19/012Gopalakrishnan, P. S., & Manohar, H. (1975). Kinetics and mechanism of the transformation in antimony trioxide from orthorhombic valentinite to cubic senarmontite. Journal of Solid State Chemistry, 15(1), 61-67. doi:10.1016/0022-4596(75)90271-6Zachariasen, W. H. (1932). THE ATOMIC ARRANGEMENT IN GLASS. Journal of the American Chemical Society, 54(10), 3841-3851. doi:10.1021/ja01349a006Matsumoto, A., Koyama, Y., Togo, A., Choi, M., & Tanaka, I. (2011). Electronic structures of dynamically stable As2O3, Sb2O3, and Bi2O3crystal polymorphs. Physical Review B, 83(21). doi:10.1103/physrevb.83.214110Miller, P. J., & Cody, C. A. (1982). Infrared and Raman investigation of vitreous antimony trioxide. Spectrochimica Acta Part A: Molecular Spectroscopy, 38(5), 555-559. doi:10.1016/0584-8539(82)80146-3Svensson, C. (1975). Refinement of the crystal structure of cubic antimony trioxide, Sb2O3. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, 31(8), 2016-2018. doi:10.1107/s0567740875006759Wood, C., van Pelt, B., & Dwight, A. (1972). The Optical Properties of Amorphous and Crystalline Sb2O3. Physica Status Solidi (b), 54(2), 701-706. doi:10.1002/pssb.2220540234Nalin, M., Messaddeq, Y., Ribeiro, S. J. L., Poulain, M., Briois, V., Brunklaus, G., … Eckert, H. (2004). Structural organization and thermal properties of the Sb2O3–SbPO4glass system. J. Mater. Chem., 14(23), 3398-3405. doi:10.1039/b406075jOrosel, D., Dinnebier, R. E., Blatov, V. A., & Jansen, M. (2012). Structure of a new high-pressure–high-temperature modification of antimony(III) oxide, γ-Sb2O3, from high-resolution synchrotron powder diffraction data. Acta Crystallographica Section B Structural Science, 68(1), 1-7. doi:10.1107/s0108768111046751Grzechnik, A. (1999). Compressibility and Vibrational Modes in Solid As4O6. Journal of Solid State Chemistry, 144(2), 416-422. doi:10.1006/jssc.1999.8189Soignard, E., Amin, S. A., Mei, Q., Benmore, C. J., & Yarger, J. L. (2008). High-pressure behavior ofAs2O3: Amorphous-amorphous and crystalline-amorphous transitions. Physical Review B, 77(14). doi:10.1103/physrevb.77.144113Chouinard, C., & Desgreniers, S. (1999). Bi2O3 under hydrostatic pressure: observation of a pressure-induced amorphization. Solid State Communications, 113(3), 125-129. doi:10.1016/s0038-1098(99)00463-9Geng, A., Cao, L., Wan, C., & Ma, Y. (2011). High-pressure Raman investigation of the semiconductor antimony oxide. physica status solidi (c), 8(5), 1708-1711. doi:10.1002/pssc.201000786Manjón, F. J., & Errandonea, D. (2009). Pressure-induced structural phase transitions in materials and earth sciences. physica status solidi (b), 246(1), 9-31. doi:10.1002/pssb.200844238Mao, H. K., Xu, J., & Bell, P. M. (1986). Calibration of the ruby pressure gauge to 800 kbar under quasi-hydrostatic conditions. Journal of Geophysical Research, 91(B5), 4673. doi:10.1029/jb091ib05p04673Rodríguez-Carvajal, J. (1993). Recent advances in magnetic structure determination by neutron powder diffraction. Physica B: Condensed Matter, 192(1-2), 55-69. doi:10.1016/0921-4526(93)90108-iErrandonea, D., Santamaria-Perez, D., Bondarenko, T., & Khyzhun, O. (2010). New high-pressure phase of HfTiO4 and ZrTiO4 ceramics. Materials Research Bulletin, 45(11), 1732-1735. doi:10.1016/j.materresbull.2010.06.061Errandonea, D., Santamaria-Perez, D., Achary, S. N., Tyagi, A. K., Gall, P., & Gougeon, P. (2011). High-pressure x-ray diffraction study of CdMoO4 and EuMoO4. Journal of Applied Physics, 109(4), 043510-043510-5. doi:10.1063/1.3553850Stroppa, D. G., Montoro, L. A., Beltrán, A., Conti, T. G., da Silva, R. O., Andrés, J., … Ramirez, A. J. (2009). Unveiling the Chemical and Morphological Features of Sb−SnO2Nanocrystals by the Combined Use of High-Resolution Transmission Electron Microscopy and ab Initio Surface Energy Calculations. Journal of the American Chemical Society, 131(40), 14544-14548. doi:10.1021/ja905896uBecke, A. D. (1993). Density‐functional thermochemistry. III. The role of exact exchange. The Journal of Chemical Physics, 98(7), 5648-5652. doi:10.1063/1.464913Lee, C., Yang, W., & Parr, R. G. (1988). Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Physical Review B, 37(2), 785-789. doi:10.1103/physrevb.37.785Beltrán, A., Gracia, L., & Andrés, J. (2006). Density Functional Theory Study of the Brookite Surfaces and Phase Transitions between Natural Titania Polymorphs. The Journal of Physical Chemistry B, 110(46), 23417-23423. doi:10.1021/jp0643000Grimme, S. (2006). Semiempirical GGA-type density functional constructed with a long-range dispersion correction. Journal of Computational Chemistry, 27(15), 1787-1799. doi:10.1002/jcc.20495Bučko, T., Hafner, J., Lebègue, S., & Ángyán, J. G. (2010). Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections. The Journal of Physical Chemistry A, 114(43), 11814-11824. doi:10.1021/jp106469xBirch, F. (1952). Elasticity and constitution of the Earth’s interior. Journal of Geophysical Research, 57(2), 227-286. doi:10.1029/jz057i002p00227Whitten, A. E., Dittrich, B., Spackman, M. A., Turner, P., & Brown, T. C. (2004). Charge density analysis of two polymorphs of antimony(iii) oxide. Dalton Transactions, (1), 23. doi:10.1039/b312550eKroumova, E., Aroyo, M. I., Perez-Mato, J. M., Kirov, A., Capillas, C., Ivantchev, S., & Wondratschek, H. (2003). Bilbao Crystallographic Server : Useful Databases and Tools for Phase-Transition Studies. Phase Transitions, 76(1-2), 155-170. doi:10.1080/0141159031000076110Cody, C. A., DiCarlo, L., & Darlington, R. K. (1979). Vibrational and thermal study of antimony oxides. Inorganic Chemistry, 18(6), 1572-1576. doi:10.1021/ic50196a036Gilliam, S. J., Jensen, J. O., Banerjee, A., Zeroka, D., Kirkby, S. J., & Merrow, C. N. (2004). A theoretical and experimental study of Sb4O6: vibrational analysis, infrared, and Raman spectra. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 60(1-2), 425-434. doi:10.1016/s1386-1425(03)00245-2Mestl, G., Ruiz, P., Delmon, B., & Knozinger, H. (1994). Sb2O3/Sb2O4 in reducing/oxidizing environments: an in situ Raman spectroscopy study. The Journal of Physical Chemistry, 98(44), 11276-11282. doi:10.1021/j100095a008Blower, S. K., & Greaves, C. (1988). The structure of β-Bi2O3 from powder neutron diffraction data. Acta Crystallographica Section C Crystal Structure Communications, 44(4), 587-589. doi:10.1107/s0108270187011661Johansson, B., & Li, S. (2009). Itinerantf-electron elements. Philosophical Magazine, 89(22-24), 1793-1799. doi:10.1080/14786430902917632Akahama, Y., Kobayashi, M., & Kawamura, H. (1991). High-Pressure X-Ray Diffraction Study on Electronics-dTransition in Zirconium. Journal of the Physical Society of Japan, 60(10), 3211-3214. doi:10.1143/jpsj.60.3211Occelli, F., Farber, D. L., Badro, J., Aracne, C. M., Teter, D. M., Hanfland, M., … Couzinet, B. (2004). Experimental Evidence for a High-Pressure Isostructural Phase Transition in Osmium. Physical Review Letters, 93(9). doi:10.1103/physrevlett.93.095502Zarechnaya, E., Dubrovinskaia, N., Caracas, R., Merlini, M., Hanfland, M., Filinchuk, Y., … Dubrovinsky, L. (2010). Pressure-induced isostructural phase transformation inγ-B28. Physical Review B, 82(18). doi:10.1103/physrevb.82.184111Chatterjee, A., Singh, A. K., & Jayaraman, A. (1972). Pressure-Induced Electronic Collapse and Structural Changes in Rare-Earth Monochalcogenides. Physical Review B, 6(6), 2285-2291. doi:10.1103/physrevb.6.2285Chefki, M., Abd-Elmeguid, M. M., Micklitz, H., Huhnt, C., Schlabitz, W., Reehuis, M., & Jeitschko, W. (1998). Pressure-induced Transition of the Sublattice Magnetization inEuCo2P2: Change from Local MomentEu(4f)to ItinerantCo(3d)Magnetism. Physical Review Letters, 80(4), 802-805. doi:10.1103/physrevlett.80.802Caracas, R., & Gonze, X. (2004). Structural, electronic, and dynamical properties of calaveriteAuTe2under pressure. Physical Review B, 69(14). doi:10.1103/physrevb.69.144114Svane, A., Strange, P., Temmerman, W. M., Szotek, Z., Winter, H., & Petit, L. (2001). Pressure-Induced Valence Transitions in Rare Earth Chalcogenides and Pnictides. physica status solidi (b), 223(1), 105-116. doi:10.1002/1521-3951(200101)223:13.0.co;2-iYoo, C. S., Maddox, B., Klepeis, J.-H. P., Iota, V., Evans, W., McMahan, A., … Pickett, W. E. (2005). First-Order Isostructural Mott Transition in Highly Compressed MnO. Physical Review Letters, 94(11). doi:10.1103/physrevlett.94.115502Rosner, H., Koudela, D., Schwarz, U., Handstein, A., Hanfland, M., Opahle, I., … Richter, M. (2006). Magneto-elastic lattice collapse in YCo5. Nature Physics, 2(7), 469-472. doi:10.1038/nphys341Polian, A., Gauthier, M., Souza, S. M., Trichês, D. M., Cardoso de Lima, J., & Grandi, T. A. (2011). Two-dimensional pressure-induced electronic topological transition in Bi2Te3. Physical Review B, 83(11). doi:10.1103/physrevb.83.113106Vilaplana, R., Gomis, O., Manjón, F. J., Segura, A., Pérez-González, E., Rodríguez-Hernández, P., … Kucek, V. (2011). High-pressure vibrational and optical study of Bi2Te3. Physical Review B, 84(10). doi:10.1103/physrevb.84.104112Vilaplana, R., Santamaría-Pérez, D., Gomis, O., Manjón, F. J., González, J., Segura, A., … Kucek, V. (2011). Structural and vibrational study of Bi2Se3under high pressure. Physical Review B, 84(18). doi:10.1103/physrevb.84.184110Sakai, N., Kajiwara, T., Takemura, K., Minomura, S., & Fujii, Y. (1981). Pressure-induced phase transition in Sb2Te3. Solid State Communications, 40(12), 1045-1047. doi:10.1016/0038-1098(81)90248-9Souza, S. M., Trichês, D. M., Poffo, C. M., de Lima, J. C., Grandi, T. A., & de Biasi, R. S. (2011). Structural, thermal, optical, and photoacoustic study of nanocrystalline Bi2Te3 produced by mechanical alloying. Journal of Applied Physics, 109(1), 013512. doi:10.1063/1.3520658Åberg, D., Erhart, P., Crowhurst, J., Zaug, J. M., Goncharov, A. F., & Sadigh, B. (2010). Pressure-induced phase transition in the electronic structure of palladium nitride. Physical Review B, 82(10). doi:10.1103/physrevb.82.10411

Surveillance of Daughter Micronodule Formation Is a Key Factor for Vaccine Evaluation Using Experimental Infection Models of Tuberculosis in Macaques

Tuberculosis (TB) is still a major worldwide health problem and models using non-human primates (NHP) provide the most relevant approach for vaccine testing. In this study, we analysed CT images collected from cynomolgus and rhesus macaques following exposure to ultra-low dose Mycobacterium tuberculosis (Mtb) aerosols, and monitored them for 16 weeks to evaluate the impact of prior intradermal or inhaled BCG vaccination on the progression of lung disease. All lesions found (2553) were classified according to their size and we subclassified small micronodules (<4.4 mm) as 'isolated', or as 'daughter', when they were in contact with consolidation (described as lesions ≥ 4.5 mm). Our data link the higher capacity to contain Mtb infection in cynomolgus with the reduced incidence of daughter micronodules, thus avoiding the development of consolidated lesions and their consequent enlargement and evolution to cavitation. In the case of rhesus, intradermal vaccination has a higher capacity to reduce the formation of daughter micronodules. This study supports the 'Bubble Model' defined with the C3HBe/FeJ mice and proposes a new method to evaluate outcomes in experimental models of TB in NHP based on CT images, which would fit a future machine learning approach to evaluate new vaccines

Improving treatment outcomes for MDR-TB - Novel host-directed therapies and personalised medicine of the future

Multidrug-resistant TB (MDR-TB) is a major threat to global health security. In 2017, only 50% of patients with MDR-TB who received WHO-recommended treatment were cured. Most MDR-TB patients who recover continue to suffer from functional disability due to long-term lung damage. Whilst new MDR-TB treatment regimens are becoming available, conventional drug therapies need to be complemented with host-directed therapies (HDTs) to reduce tissue damage and improve functional treatment outcomes. This viewpoint highlights recent data on biomarkers, immune cells, circulating effector molecules and genetics which could be utilised for developing personalised HDTs. Novel technologies currently used for cancer therapy which could facilitate in-depth understanding of host genetics and the microbiome in patients with MDR-TB are discussed. Against this background, personalised cell-based HDTs for adjunct MDR-TB treatment to improve clinical outcomes are proposed as a possibility for complementing standard therapy and other HDT agents. Insights into the molecular biology of the mechanisms of action of cellular HDTs may also aid to devise non-cell-based therapies targeting defined inflammatory pathway(s) in Mtb-driven immunopathology

Improving treatment outcomes for MDR-TB - Novel host-directed therapies and personalised medicine of the future

Multidrug-resistant TB (MDR-TB) is a major threat to global health security. In 2017, only 50% of patients with MDR-TB who received WHO-recommended treatment were cured. Most MDR-TB patients who recover continue to suffer from functional disability due to long-term lung damage. Whilst new MDR-TB treatment regimens are becoming available, conventional drug therapies need to be complemented with host-directed therapies (HDTs) to reduce tissue damage and improve functional treatment outcomes. This viewpoint highlights recent data on biomarkers, immune cells, circulating effector molecules and genetics which could be utilised for developing personalised HDTs. Novel technologies currently used for cancer therapy which could facilitate in-depth understanding of host genetics and the microbiome in patients with MDR-TB are discussed. Against this background, personalised cell-based HDTs for adjunct MDR-TB treatment to improve clinical outcomes are proposed as a possibility for complementing standard therapy and other HDT agents. Insights into the molecular biology of the mechanisms of action of cellular HDTs may also aid to devise non-cell-based therapies targeting defined inflammatory pathway(s) in Mtb-driven immunopathology