Field-induced coordinates for the determination of dynamic vibrational nonlinear optical properties

Three conjugated organic molecules that span a range of polarity and valence-bond/charge transfer characteristics were studied. It was found that dispersion can be insignificant, and that adequate treatment can be achieved with frequency-dependent field-induced vibrational coordinates (FD-FICs)

Nuclear relaxation contribution to static and dynamic (infinite frequency approximation) nonlinear optical properties by means of electrical property expansions: Application to HF, CH4, CF4, and SF6

Electrical property derivative expressions are presented for the nuclear relaxation contribution to static and dynamic (infinite frequency approximation) nonlinear optical properties. For CF4 and SF6, as opposed to HF and CH4, a term that is quadratic in the vibrational anharmonicity (and not previously evaluated for any molecule) makes an important contribution to the static second vibrational hyperpolarizability of CF4 and SF6. A comparison between calculated and experimental values for the difference between the (anisotropic) Kerr effect and electric field induced second-harmonic generation shows that, at the Hartree-Fock level, the nuclear relaxation/infinite frequency approximation gives the correct trend (in the series CH4, CF4, SF6) but is of the order of 50% too small

Variational calculation of static and dynamic vibrational nonlinear optical properties

The vibrational configuration interaction method used to obtain static vibrational (hyper)polarizabilities is extended to dynamic nonlinear optical properties in the infinite optical frequency approximation. Illustrative calculations are carried out on H2 O and N H3. The former molecule is weakly anharmonic while the latter contains a strongly anharmonic umbrella mode. The effect on vibrational (hyper)polarizabilities due to various truncations of the potential energy and property surfaces involved in the calculation are examined

Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules

The level of ab initio theory which is necessary to compute reliable values for the static and dynamic (hyper)polarizabilities of three medium size π-conjugated organic nonlinear optical (NLO) molecules is investigated. With the employment of field-induced coordinates in combination with a finite field procedure, the calculations were made possible. It is stated that to obtain reasonable values for the various individual contributions to the (hyper)polarizability, it is necessary to include electron correlation. Based on the results, the convergence of the usual perturbation treatment for vibrational anharmonicity was examined

Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties

Initial convergence of the perturbation series expansion for vibrational nonlinear optical (NLO) properties was analyzed. The zero-point vibrational average (ZPVA) was obtained through first-order in mechanical plus electrical anharmonicity. Results indicated that higher-order terms in electrical and mechanical anharmonicity can make substantial contributions to the pure vibrational polarizibility of typical NLO molecules

The equity core and the Lorenz-maximal allocations in the equal division core

In this paper, we characterize the non-emptiness of the equity core (Selten, 1978) and provide a method, easy to implement, for computing the Lorenz-maximal allocations in the equal division core (Dutta-Ray, 1991). Both results are based on a geometrical decomposition of the equity core as a finite union of polyhedrons. Keywords: Cooperative game, equity core, equal division core, Lorenz domination. JEL classification: C71

Influence of physico-chemical material characteristics on staphylococcal biofilm formation--a qualitative and quantitative in vitro analysis of five different calcium phosphate bone grafts.

Various compositions of synthetic calcium phosphates (CaP) have been proposed and their use has considerably increased over the past decades. Besides differences in physico-chemical properties, resorption and osseointegration, artificial CaP bone graft might differ in their resistance against biofilm formation. We investigated standardised cylinders of 5 different CaP bone grafts (cyclOS, chronOS (both β-TCP (tricalcium phosphate)), dicalcium phosphate (DCP), calcium-deficient hydroxyapatite (CDHA) and α-TCP). Various physico-chemical characterisations e.g., geometrical density, porosity, and specific surface area were investigated. Biofilm formation was carried out in tryptic soy broth (TSB) and human serum (SE) using Staphylococcus aureus (ATCC 29213) and S. epidermidis RP62A (ATCC 35984). The amount of biofilm was analysed by an established protocol using sonication and microcalorimetry. Physico-chemical characterisation showed marked differences concerning macro- and micropore size, specific surface area and porosity accessible to bacteria between the 5 scaffolds. Biofilm formation was found on all scaffolds and was comparable for α-TCP, chronOS, CDHA and DCP at corresponding time points when the scaffolds were incubated with the same germ and/or growth media, but much lower for cyclOS. This is peculiar because cyclOS had an intermediate porosity, mean pore size, specific surface area, and porosity accessible to bacteria. Our results suggest that biofilm formation is not influenced by a single physico-chemical parameter alone but is a multi-step process influenced by several factors in parallel. Transfer from in vitro data to clinical situations is difficult; thus, advocating the use of cyclOS scaffolds over the four other CaP bone grafts in clinical situations with a high risk of infection cannot be clearly supported based on our data.

Dual-wavelength digital holographic microscopy with sub-nanometer axial accuracy

We present dual-wavelength Digital Holographic Microscopy (DHM) measurements on a certified 8.9 nm high Chromium thin step sample and demonstrate sub-nanometer axial accuracy. We introduce a modified DHM Reference Calibrated Hologram (RCH) reconstruction algorithm taking into account amplitude contributions. By combining this with a temporal averaging procedure and a specific dual-wavelength DHM arrangement, it is shown that specimen topography can be measured with an accuracy, defined as the axial standard deviation, reduced to at least 0.9 nm. Indeed, it is reported that averaging each of the two wavefronts recorded with real-time dual-wavelength DHM can provide up to 30% spatial noise reduction for the given configuration, thanks to their non-correlated nature. ©2008 COPYRIGHT SPIE

A Gestão da Qualidade do Serviço Hoteleiro em Cabo Verde: Estruturação de Processos

O trabalho que aqui propomos foi desenvolvido numa perspectiva sociológica, procurando à luz da teoria de estruturação de Giddens analisar a estruturação de um serviço para a qualidade nos hotéis, partindo das perspectivas dos agentes internos. O que ambicionamos com esta tese é analisar a produção do serviço hoteleiro enquanto sistema constituída por práticas recíprocas entre agentes, sujeitos a regras, recursos, constrangimentos e oportunidades. Na óptica que seguimos, a estruturação para um serviço da qualidade depende das regras e recursos mobilizadas e permitidas no decorrer de práticas situadas de agentes intencionados. As estruturas do sistema da qualidade, como nós as entendemos aqui, à luz da dualidade da estrutura, reproduzem-se e participam na produção de novas estruturas e, recursivamente, organizam as práticas e os modos de fazer. Através da significação, legitimação e dominação, dimensões nas quais se desenvolvem os processos sociais de construção dos sistemas da qualidade, procuramos compreender o processo de estruturação de um serviço de qualidade nos hotéis. É com este olhar, que analisamos a estruturação da qualidade nas organizações. Mais do que o aspecto da qualidade enquanto disciplina da gestão, interessa-nos o aspecto da qualidade enquanto resultado de definições sociais construídas e partilhadas através das práticas quotidianas, onde se dá a negociação de significados e atribuição de sentidos às nossas actividades. Interessa-nos analisar a estruturação de um serviço para a qualidade, numa organização, através do estudo das práticas, rotinas, processos, expedientes e racionalidades na relação diária entre os agentes no seio dos hotéis. Analisamos o sistema da qualidade enquanto sistema social envolvendo actividades de sujeitos humanos, localizados no espaço e no tempo (Giddens, 2000). Através da dualidade da estrutura, em que os agentes são possuidores de regras e recursos que durante e através das suas actividades reproduzem e criam as condições para tornarem as mesmas possíveis (Giddens, 1999), procuramos entender a prestação dos serviços. Desta forma analisamos o funcionamento das interacções diárias e das suas regras enquanto meio e produto do sistema da qualidade.

An experimental study of discharge partitioning and flow structure at symmetrical bifurcations

Recent research has examined the factors controlling the geometrical configuration of bifurcations, determined the range of stability conditions for a number of bifurcation types and assessed the impact of perturbations on bifurcation evolution. However, the flow division process and the parameters that influence flow and sediment partitioning are still poorly characterized. To identify and isolate these parameters, three-dimensional velocities were measured at 11 cross-sections in a fixed-walled experimental bifurcation. Water surface gradients were controlled, and systematically varied, using a weir in each distributary. As may be expected, the steepest distributary conveyed the most discharge ( was dominant) while the mildest distributary conveyed the least discharge ( was subordinate). A zone of water surface super-elevation was co-located with the bifurcation in symmetric cases or displaced into the subordinate branch in asymmetric cases. Downstream of a relatively acute-angled bifurcation, primary velocity cores were near to the water surface and against the inner banks, with near-bed zones of lower primary velocity at the outer banks. Downstream of an obtuse-angled bifurcation, velocity cores were initially at the outer banks, with near-bed zones of lower velocities at the inner banks, but patterns soon reverted to match the acute-angled case. A single secondary flow cell was generated in each distributary, with water flowing inwards at the water surface and outwards at the bed. Circulation was relatively enhanced within the subordinate branch, which may help explain why subordinate distributaries remain open, may play a role in determining the size of commonly-observed topographic features, and may thus exert some control on the stability of asymmetric bifurcations. Further, because larger values of circulation result from larger gradient disadvantages, the length of confluence-diffluence units in braided rivers or between diffluences within delta distributary networks may vary depending upon flow structures inherited from upstream and whether, and how, they are fed by dominant or subordinate distributaries. Copyright (C) 2011 John Wiley & Sons, Ltd.

Rapid prototyping of compliant human aortic roots for assessment of valved stents.

Adequate in-vitro training in valved stents deployment as well as testing of the latter devices requires compliant real-size models of the human aortic root. The casting methods utilized up to now are multi-step, time consuming and complicated. We pursued a goal of building a flexible 3D model in a single-step procedure. We created a precise 3D CAD model of a human aortic root using previously published anatomical and geometrical data and printed it using a novel rapid prototyping system developed by the Fab@Home project. As a material for 3D fabrication we used common house-hold silicone and afterwards dip-coated several models with dispersion silicone one or two times. To assess the production precision we compared the size of the final product with the CAD model. Compliance of the models was measured and compared with native porcine aortic root. Total fabrication time was 3 h and 20 min. Dip-coating one or two times with dispersion silicone if applied took one or two extra days, respectively. The error in dimensions of non-coated aortic root model compared to the CAD design was <3.0% along X, Y-axes and 4.1% along Z-axis. Compliance of a non-coated model as judged by the changes of radius values in the radial direction by 16.39% is significantly different (P<0.001) from native aortic tissue--23.54% at the pressure of 80-100 mmHg. Rapid prototyping of compliant, life-size anatomical models with the Fab@Home 3D printer is feasible--it is very quick compared to previous casting methods.

Prediction of subcutaneous fatty acid composition from ham of CLA fed boars and gilts using a NIRS fiber optic probe

The aim of this work was the use of NIR technology by direct application of a fiber optic probe on back fat to analyze the fatty acid composition of CLA fed boars and gilts. 265 animals were fed 3 different diets and the fatty acid profile of back fat from Gluteus medius was analyzed using gas chromatography and FT-NIR. Spectra were acquired using a Bruker Optics Matrix-F duplex spectrometer equipped with a fiber optic probe (IN-268-2). Oleic and stearic fatty acids were predicted accurately; myristic, vaccenic and linoleic fatty acids were predicted with lower accuracy, while palmitic and α-linolenic fatty acids were poorly predicted. The relative percentage of fatty acids and NIR spectra showed differences in fatty acid composition of back fat from pigs fed CLA which increased the relative percentage of SFA and PUFA while MUFA decreased. Results suggest that a NIR fiber optic probe can be used to predict total saturated and unsaturated fatty acid composition, as well as the percentage of stearic and oleic. NIR showed potential as a rapid and easily implemented method to discriminate carcasses from animals fed different diets.

Noninvasive characterization of the fission yeast cell cycle by monitoring dry mass with digital holographic microscopy.

Digital holography microscopy (DHM) is an optical technique which provides phase images yielding quantitative information about cell structure and cellular dynamics. Furthermore, the quantitative phase images allow the derivation of other parameters, including dry mass production, density, and spatial distribution. We have applied DHM to study the dry mass production rate and the dry mass surface density in wild-type and mutant fission yeast cells. Our study demonstrates the applicability of DHM as a tool for label-free quantitative analysis of the cell cycle and opens the possibility for its use in high-throughput screening.

Model-based Segmentation and Fusion of 3D Computed Tomography and 3D Ultrasound of the Eye for Radiotherapy Planning

Computed Tomography (CT) represents the standard imaging modality for tumor volume delineation for radiotherapy treatment planning of retinoblastoma despite some inherent limitations. CT scan is very useful in providing information on physical density for dose calculation and morphological volumetric information but presents a low sensitivity in assessing the tumor viability. On the other hand, 3D ultrasound (US) allows a highly accurate definition of the tumor volume thanks to its high spatial resolution but it is not currently integrated in the treatment planning but used only for diagnosis and follow-up. Our ultimate goal is an automatic segmentation of gross tumor volume (GTV) in the 3D US, the segmentation of the organs at risk (OAR) in the CT and the registration of both modalities. In this paper, we present some preliminary results in this direction. We present 3D active contour-based segmentation of the eye ball and the lens in CT images; the presented approach incorporates the prior knowledge of the anatomy by using a 3D geometrical eye model. The automated segmentation results are validated by comparing with manual segmentations. Then, we present two approaches for the fusion of 3D CT and US images: (i) landmark-based transformation, and (ii) object-based transformation that makes use of eye ball contour information on CT and US images.

The Brauer group and the second Abel-Jacobi map for 0-cycles on algebraic varieties

This paper focuses on the connection between the Brauer group and the 0-cycles of an algebraic variety. We give an alternative construction of the second l-adic Abel-Jacobi map for such cycles, linked to the algebraic geometry of Severi-Brauer varieties on X. This allows us then to relate this Abel-Jacobi map to the standard pairing between 0-cycles and Brauer groups (see [M], [L]), completing results from [M] in this direction. Second, for surfaces, it allows us to present this map according to the more geometrical approach devised by M. Green in the framework of (arithmetic) mixed Hodge structures (see [G]). Needless to say, this paper owes much to the work of U. Jannsen and, especially, to his recently published older letter [J4] to B. Gross.