Lanczos subspace time-independent wave packet calculations of S(D-1)+H-2 reactive scattering

In this paper. we present the results of quantum dynamical simulations of the S (D-1) + H-2 insertion reaction on a newly developed potential energy surface (J. Chem. Phys. 2001, 114, 320). State-to-state reaction probabilities. product state distributions, and initial-state resolved cumulative reaction probabilities from a given incoming reactant channel are obtained from a time-independent wave packet analysis, performed within a single Lanczos subspace. Integral reaction cross sections are then estimated by J-shifting method and compared with the results from molecular beam experiment and QCT calculations.

Chebyshev real wave packet propagation: H+O-2 (J=0) state-to-state reactive scattering calculations

In this paper we explore the relative performance of two recently developed wave packet methodologies for reactive scattering, namely the real wave packet Chebyshev domain propagation of Gray and Balint-Kurti [J. Chem. Phys. 108, 950 (1998)] and the Lanczos subspace wave packet approach of Smith [J. Chem. Phys. 116, 2354 (2002); Chem. Phys. Lett. 336, 149 (2001)]. In the former method, a modified Schrodinger equation is employed to propagate the real part of the wave packet via the well-known Chebyshev iteration. While the time-dependent wave packet from the modified Schrodinger equation is different from that obtained using the standard Schrodinger equation, time-to-energy Fourier transformation yields wave functions which differ only trivially by normalization. In the Lanczos subspace approach the linear system of equations defining the action of the Green operator may be solved via either time-dependent or time-independent methods, both of which are extremely efficient due to the simple tridiagonal structure of the Hamiltonian in the Lanczos representation. The two different wave packet methods are applied to three dimensional reactive scattering of H+O-2 (total J=0). State-to-state reaction probabilities, product state distributions, as well as initial-state-resolved cumulative reaction probabilities are examined. (C) 2002 American Institute of Physics.

A probabilistic analysis of Clostridium perfringens growth during food service operations

The purpose of this study was threefold: first, the study was designed to illustrate the use of data and information collected in food safety surveys in a quantitative risk assessment. In this case, the focus was on the food service industry; however, similar data from other parts of the food chain could be similarly incorporated. The second objective was to quantitatively describe and better understand the role that the food service industry plays in the safety of food. The third objective was to illustrate the additional decision-making information that is available when uncertainty and variability are incorporated into the modelling of systems. (C) 2002 Elsevier Science B.V. All rights reserved.

The modeling of turbulent reactive flows based on multiple mapping conditioning

A new modeling approach-multiple mapping conditioning (MMC)-is introduced to treat mixing and reaction in turbulent flows. The model combines the advantages of the probability density function and the conditional moment closure methods and is based on a certain generalization of the mapping closure concept. An equivalent stochastic formulation of the MMC model is given. The validity of the closuring hypothesis of the model is demonstrated by a comparison with direct numerical simulation results for the three-stream mixing problem. (C) 2003 American Institute of Physics.

Ichthyotoxicity of Chattonella marina (Raphidophyceae) to damselfish (Acanthochromis polycanthus): the synergistic role of reactive oxygen species and free fatty acids

This investigation aimed to elucidate the relative roles of putative brevetoxins, reactive oxygen species and free fatty acids as the toxic principle of the raphidophyte Chattonella marina, using damselfish as the bioassay. Our investigations on Australian C. marina demonstrated an absence or only very low concentrations of brevetoxin-like compounds by radio-receptor binding assay and liquid chromatography-mass spectroscopy techniques. Chattonella is unique in its ability to produce levels of reactive oxygen species 100 times higher than most other algal species. However, high levels of superoxide on their own were found not to cause fish mortalities. Lipid analysis revealed this raphidophyte to contain high concentrations of the polyunsaturated fatty acid eicosapentaenoic acid (EPA; 18-23% of fatty acids), which has demonstrated toxic properties to marine organisms. Using damselfish as a model organism, we demonstrated that the free fatty acid (FFA) form of EPA produced a mortality and fish behavioural response similar to fish exposed to C. marina cells. This effect was not apparent when fish were exposed to other lipid fractions including a triglyceride containing fish oil, docosahexaenoate-enriched ethyl ester, or pure brevetoxin standards. The presence of superoxide together with low concentrations of EPA accelerated fish mortality rate threefold. We conclude that the enhancement of ichthyotoxicity of EPA in the presence of superoxide can account for the high C. marina fish killing potential. (C) 2003 Elsevier B.V All rights reserved.

On measuring quality of a probabilistic commodity forecast for a system that incorporates seasonal climate forecasts

Regional commodity forecasts are being used increasingly in agricultural industries to enhance their risk management and decision-making processes. These commodity forecasts are probabilistic in nature and are often integrated with a seasonal climate forecast system. The climate forecast system is based on a subset of analogue years drawn from the full climatological distribution. In this study we sought to measure forecast quality for such an integrated system. We investigated the quality of a commodity (i.e. wheat and sugar) forecast based on a subset of analogue years in relation to a standard reference forecast based on the full climatological set. We derived three key dimensions of forecast quality for such probabilistic forecasts: reliability, distribution shift, and change in dispersion. A measure of reliability was required to ensure no bias in the forecast distribution. This was assessed via the slope of the reliability plot, which was derived from examination of probability levels of forecasts and associated frequencies of realizations. The other two dimensions related to changes in features of the forecast distribution relative to the reference distribution. The relationship of 13 published accuracy/skill measures to these dimensions of forecast quality was assessed using principal component analysis in case studies of commodity forecasting using seasonal climate forecasting for the wheat and sugar industries in Australia. There were two orthogonal dimensions of forecast quality: one associated with distribution shift relative to the reference distribution and the other associated with relative distribution dispersion. Although the conventional quality measures aligned with these dimensions, none measured both adequately. We conclude that a multi-dimensional approach to assessment of forecast quality is required and that simple measures of reliability, distribution shift, and change in dispersion provide a means for such assessment. The analysis presented was also relevant to measuring quality of probabilistic seasonal climate forecasting systems. The importance of retaining a focus on the probabilistic nature of the forecast and avoiding simplifying, but erroneous, distortions was discussed in relation to applying this new forecast quality assessment paradigm to seasonal climate forecasts. Copyright (K) 2003 Royal Meteorological Society.

An optical flow-based sensing system for reactive mobile robot navigation

This work discusses the use of optical flow to generate the sensorial information a mobile robot needs to react to the presence of obstacles when navigating in a non-structured environment. A sensing system based on optical flow and time-to-collision calculation is here proposed and experimented, which accomplishes two important paradigms. The first one is that all computations are performed onboard the robot, in spite of the limited computational capability available. The second one is that the algorithms for optical flow and time-to-collision calculations are fast enough to give the mobile robot the capability of reacting to any environmental change in real-time. Results of real experiments in which the sensing system here proposed is used as the only source of sensorial data to guide a mobile robot to avoid obstacles while wandering around are presented, and the analysis of such results allows validating the proposed sensing system.

Security issues during Lula's administration: from the reactive to the assertive approach

Brazil's security agenda during Lula's administration was not homogeneous through the two mandates: the first tenure (2002-2006) revealed a reactive approach towards security topics, while the second one (2006-2010) was more assertive. More specifically, the shift occurred in terms of both its geographical scope - once it incorporated global issues in a more systematic way -, and instruments through which the security agenda was exercised, given the multilateral initiative of Unasur's CDS

Probabilistic linkage in household survey on hospital care usage

OBJECTIVE: To evaluate the potential advantages and limitations of the use of the Brazilian hospital admission authorization forms database and the probabilistic record linkage methodology for the validation of reported utilization of hospital care services in household surveys. METHODS: A total of 2,288 households interviews were conducted in the county of Duque de Caxias, Brazil. Information on the occurrence of at least one hospital admission in the year preceding the interview was obtained from a total of 10,733 household members. The 130 records of household members who reported at least one hospital admission in a public hospital were linked to a hospital database with 801,587 records, using an automatic probabilistic approach combined with an extensive clerical review. RESULTS: Seventy-four (57%) of the 130 household members were identified in the hospital database. Yet only 60 subjects (46%) showed a record of hospitalization in the hospital database in the study period. Hospital admissions due to a surgery procedure were significantly more likely to have been identified in the hospital database. The low level of concordance seen in the study can be explained by the following factors: errors in the linkage process; a telescoping effect; and an incomplete record in the hospital database. CONCLUSIONS: The use of hospital administrative databases and probabilistic linkage methodology may represent a methodological alternative for the validation of reported utilization of health care services, but some strategies should be employed in order to minimize the problems related to the use of this methodology in non-ideal conditions. Ideally, a single identifier, such as a personal health insurance number, and the universal coverage of the database would be desirable.

A strategy to extend reactive distillation column performance under catalyst deactivation

This work addresses the effects of catalyst deactivation and investigates methods to reduce their impact on the reactive distillation columns performance. The use of variable feed quality and reboil ratio are investigated using a rigorous dynamic model developed in gPROMS and applied to an illustrative example, i.e., the olefin metathesis system, wherein 2-pentene reacts to form 2-butene and 3-hexene. Three designs and different strategies on column energy supply to tackle catalyst deactivation are investigated and the results compared.

Detection of Change in Fluorescence Between Reactive Cyan and the Yellow Fluorophores Usinga-SiC:H Multilayer Transducers

Optical colour sensors based on multilayered a-SiC:H heterostructures can act as voltage controlled optical filters in the visible range. In this article we investigate the application of these structures for Fluorescence Resonance Energy Transfer (FRET) detection, The characteristics of a-SiC:H multilayered structure are studied both theoretically and experimentally in several wavelengths corresponding to different fluorophores. The tunable optical p-i'(a-SiC:H)-n/p-i(a-Si:H)-n heterostructures were produced by PECVD and tested for a proper fine tuning in the violet, cyan and yellow wavelengths. The devices were characterized through transmittance and spectral response measurements, under different electrical bias and frequencies. Violet, cyan and yellow signals were applied in simultaneous and results have shown that they can be recovered under suitable applied bias. A theoretical analysis supported by numerical simulation is presented.

Energy resource scheduling considering reactive power management

The reactive power management is an important task in future power systems. The control of reactive power allows the increase of distributed energy resources penetration as well as the optimal operation of distribution networks. Currently, the control of reactive power is only controlled in large power units and in high and very high voltage substations. In this paper a reactive power control in smart grids paradigm is proposed, considering the management of distributed energy resources and of the distribution network by an aggregator namely Virtual Power Player (VPP).

Increase of the delivered energy probability in DES using a fuzzy probabilistic modeling

The paper proposes a methodology to increase the probability of delivering power to any load point by identifying new investments in distribution energy systems. The proposed methodology is based on statistical failure and repair data of distribution components and it uses a fuzzy-probabilistic modeling for the components outage parameters. The fuzzy membership functions of the outage parameters of each component are based on statistical records. A mixed integer nonlinear programming optimization model is developed in order to identify the adequate investments in distribution energy system components which allow increasing the probability of delivering power to any customer in the distribution system at the minimum possible cost for the system operator. To illustrate the application of the proposed methodology, the paper includes a case study that considers a 180 bus distribution network.

Reactive power compensation by EPSO technique

This paper presents a methodology to address reactive power compensation using Evolutionary Particle Swarm Optimization (EPSO) technique programmed in the MATLAB environment. The main objective is to find the best operation point minimizing power losses with reactive power compensation, subjected to all operational constraints, namely full AC power flow equations, active and reactive power generation constraints. The methodology has been tested with the IEEE 14 bus test system demonstrating the ability and effectiveness of the proposed approach to handle the reactive power compensation problem.

Optimal dispatch with reactive power compensation by Genetic Algorithm

This paper presents a Unit Commitment model with reactive power compensation that has been solved by Genetic Algorithm (GA) optimization techniques. The GA has been developed a computational tools programmed/coded in MATLAB. The main objective is to find the best generations scheduling whose active power losses are minimal and the reactive power to be compensated, subjected to the power system technical constraints. Those are: full AC power flow equations, active and reactive power generation constraints. All constraints that have been represented in the objective function are weighted with a penalty factors. The IEEE 14-bus system has been used as test case to demonstrate the effectiveness of the proposed algorithm. Results and conclusions are dully drawn.