Neural-network approach to modeling liquid crystals in complex confinement

Finding the structure of a confined liquid crystal is a difficult task since both the density and order parameter profiles are nonuniform. Starting from a microscopic model and density-functional theory, one has to either (i) solve a nonlinear, integral Euler-Lagrange equation, or (ii) perform a direct multidimensional free energy minimization. The traditional implementations of both approaches are computationally expensive and plagued with convergence problems. Here, as an alternative, we introduce an unsupervised variant of the multilayer perceptron (MLP) artificial neural network for minimizing the free energy of a fluid of hard nonspherical particles confined between planar substrates of variable penetrability. We then test our algorithm by comparing its results for the structure (density-orientation profiles) and equilibrium free energy with those obtained by standard iterative solution of the Euler-Lagrange equations and with Monte Carlo simulation results. Very good agreement is found and the MLP method proves competitively fast, flexible, and refinable. Furthermore, it can be readily generalized to the richer experimental patterned-substrate geometries that are now experimentally realizable but very problematic to conventional theoretical treatments.

Complex question answering on semi-structured repositories: a user centric process enhanced with context

A Teia Mundial (Web) foi prevista como uma rede de documentos de hipertexto interligados de forma a criar uma espaço de informação onde humanos e máquinas poderiam comunicar. No entanto, a informação contida na Web tradicional foi/é armazenada de forma não estruturada o que leva a que apenas os humanos a possam consumir convenientemente. Consequentemente, a procura de informações na Web sintáctica é uma tarefa principalmente executada pelos humanos e nesse sentido nem sempre é fácil de concretizar. Neste contexto, tornou-se essencial a evolução para uma Web mais estruturada e mais significativa onde é dado significado bem definido à informação de forma a permitir a cooperação entre humanos e máquinas. Esta Web é usualmente referida como Web Semântica. Além disso, a Web Semântica é totalmente alcançável apenas se os dados de diferentes fontes forem ligados criando assim um repositório de Dados Abertos Ligados (LOD). Com o aparecimento de uma nova Web de Dados (Abertos) Ligados (i.e. a Web Semântica), novas oportunidades e desafios surgiram. Pergunta Resposta (QA) sobre informação semântica é actualmente uma área de investigação activa que tenta tirar vantagens do uso das tecnologias ligadas à Web Semântica para melhorar a tarefa de responder a questões. O principal objectivo do projecto World Search passa por explorar a Web Semântica para criar mecanismos que suportem os utilizadores de domínios de aplicação específicos a responder a questões complexas com base em dados oriundos de diferentes repositórios. No entanto, a avaliação feita ao estado da arte permite concluir que as aplicações existentes não suportam os utilizadores na resposta a questões complexas. Nesse sentido, o trabalho desenvolvido neste documento foca-se em estudar/desenvolver metodologias/processos que permitam ajudar os utilizadores a encontrar respostas exactas/corretas para questões complexas que não podem ser respondidas fazendo uso dos sistemas tradicionais. Tal inclui: (i) Ultrapassar a dificuldade dos utilizadores visionarem o esquema subjacente aos repositórios de conhecimento; (ii) Fazer a ponte entre a linguagem natural expressa pelos utilizadores e a linguagem (formal) entendível pelos repositórios; (iii) Processar e retornar informações relevantes que respondem apropriadamente às questões dos utilizadores. Para esse efeito, são identificadas um conjunto de funcionalidades que são consideradas necessárias para suportar o utilizador na resposta a questões complexas. É também fornecida uma descrição formal dessas funcionalidades. A proposta é materializada num protótipo que implementa as funcionalidades previamente descritas. As experiências realizadas com o protótipo desenvolvido demonstram que os utilizadores efectivamente beneficiam das funcionalidades apresentadas: ▪ Pois estas permitem que os utilizadores naveguem eficientemente sobre os repositórios de informação; ▪ O fosso entre as conceptualizações dos diferentes intervenientes é minimizado; ▪ Os utilizadores conseguem responder a questões complexas que não conseguiam responder com os sistemas tradicionais. Em suma, este documento apresenta uma proposta que comprovadamente permite, de forma orientada pelo utilizador, responder a questões complexas em repositórios semiestruturados.

Determination of tartaric acid in wines by FIA with tubular tartrate-selective electrodes

A flow injection analysis (FIA) system comprising a tartrate- (TAT) selective electrode has been developed for determination of tartaric acid in wines. Several electrodes constructed for this purpose had a PVC membrane with a complex of quaternary ammonium and TAT as anion exchanger, a phenol derivative as additive, and a more or less polar mediator solvent. Characterization of the electrodes showed behavior was best for membranes with o-nitrophenyl octyl ether as solvent. On injection of 500 μL into a phosphate buffer carrier (pH = 3.1; ionic strength 10–2 mol/L) flowing at 3 mL/min, the slope was 58.06 ± 0.6 with a lower limit of linear range of 5.0 × 10–4 mol/L TAT and R2 = 0.9989. The interference of several species, e.g. chloride, bromide, iodide, nitrate, gallic acid, tannin, sucrose, glucose, fructose, acetate, and citrate, was evaluated in terms of potentiometric selectivity coefficients. The Hofmeister series was followed for inorganic species and the most interfering organic ion was citrate. When red and white wines were analyzed and the results compared with those from an independent method they were found to be accurate, with relative standard deviations below 5.0%.

FIA potentiometric system based on periodate polymeric membrane sensors for the assessment of ascorbic acid in commercial drinks

Ascorbic acid is found in many food samples. Its clinical and technological importance demands an easyto- use, rapid, robust and inexpensive method of analysis. For this purpose, this work proposes a new flow procedure based on the oxidation of ascorbic acid by periodate. A new potentiometric periodate sensor was constructed to monitor this reaction. The selective membranes were of PVC with porphyrin-based sensing systems and a lipophilic cation as additive. The sensor displayed a near-Nernstian response for periodate over 1.0x10-2–6.0x10-6 M, with an anionic slope of 73.9 ± 0.9 mV decade-1. It was pH independent in acidic media and presented good selectivity features towards several inorganic anions. The flow set-up operated in double-channel, carrying a 5.0x10-4 M IO- 4 solution and a suitable buffer; these were mixed in a 50-cm reaction coil. The overall flow rate was 7 ml min-1 and the injection volume 70 µl. Under these conditions, a linear behaviour against concentration was observed for 17.7–194.0 µg ml-1, presenting slopes of 0.169 mV (mg/l)-1, a reproducibility of ±1.1 mV (n = 5), and a sampling rate of ~96 samples h-1. The proposed method was applied to the analysis of beverages and pharmaceuticals.

Towards a Unified Theory of Health-Disease: I. Health as a complex model-object

Theory building is one of the most crucial challenges faced by basic, clinical and population research, which form the scientific foundations of health practices in contemporary societies. The objective of the study is to propose a Unified Theory of Health-Disease as a conceptual tool for modeling health-disease-care in the light of complexity approaches. With this aim, the epistemological basis of theoretical work in the health field and concepts related to complexity theory as concerned to health problems are discussed. Secondly, the concepts of model-object, multi-planes of occurrence, modes of health and disease-illness-sickness complex are introduced and integrated into a unified theoretical framework. Finally, in the light of recent epistemological developments, the concept of Health-Disease-Care Integrals is updated as a complex reference object fit for modeling health-related processes and phenomena.

Detection of quasi-periodic processes in complex systems: how do we quantitatively describe their properties?

It has been shown that in reality at least two general scenarios of data structuring are possible: (a) a self-similar (SS) scenario when the measured data form an SS structure and (b) a quasi-periodic (QP) scenario when the repeated (strongly correlated) data form random sequences that are almost periodic with respect to each other. In the second case it becomes possible to describe their behavior and express a part of their randomness quantitatively in terms of the deterministic amplitude–frequency response belonging to the generalized Prony spectrum. This possibility allows us to re-examine the conventional concept of measurements and opens a new way for the description of a wide set of different data. In particular, it concerns different complex systems when the ‘best-fit’ model pretending to be the description of the data measured is absent but the barest necessity of description of these data in terms of the reduced number of quantitative parameters exists. The possibilities of the proposed approach and detection algorithm of the QP processes were demonstrated on actual data: spectroscopic data recorded for pure water and acoustic data for a test hole. The suggested methodology allows revising the accepted classification of different incommensurable and self-affine spatial structures and finding accurate interpretation of the generalized Prony spectroscopy that includes the Fourier spectroscopy as a partial case.

Complex dynamics of financial indices

This paper presents a novel method for the analysis of nonlinear financial and economic systems. The modeling approach integrates the classical concepts of state space representation and time series regression. The analytical and numerical scheme leads to a parameter space representation that constitutes a valid alternative to represent the dynamical behavior. The results reveal that business cycles can be clearly revealed, while the noise effects common in financial indices can elegantly be filtered out of the results.

Complex evolution of a multi-particle system

This paper studies a discrete dynamical system of interacting particles that evolve by interacting among them. The computational model is an abstraction of the natural world, and real systems can range from the huge cosmological scale down to the scale of biological cell, or even molecules. Different conditions for the system evolution are tested. The emerging patterns are analysed by means of fractal dimension and entropy measures. It is observed that the population of particles evolves towards geometrical objects with a fractal nature. Moreover, the time signature of the entropy can be interpreted at the light of complex dynamical systems.

Optimal controllers with complex order derivatives

This paper studies the optimization of complex-order algorithms for the discrete-time control of linear and nonlinear systems. The fundamentals of fractional systems and genetic algorithms are introduced. Based on these concepts, complexorder control schemes and their implementation are evaluated in the perspective of evolutionary optimization. The results demonstrate not only that complex-order derivatives constitute a valuable alternative for deriving control algorithms, but also the feasibility of the adopted optimization strategy.

Chromian spinels in the basalts from the Lisbon volcanic complex (portugal) and their petrogenetic implications

Chromian spinels are common in the late Cretaceous alkali basalts of the Lisbon volcanic Complex in Portugal. They occur as unzoned inclusions in magnesian olivines of all basalt types and as large spectacularly zoned grains in the groundmass of porphyritic basalts. Microprobe analysis indicate complex cationic exchange in the groundmass zoned spinels due to simple peritectic reactions and in response to changing composition of the basalt liquid. The variation of cationic distribution in zoned chromian-Spinels, reflects very accurately the changing chemistry of the cooling silicate melt and the paragenetical relations of mineral oxides and silicates. Crystallization of initial chromian spinels occurred at T~1200°C and fO2~10-8.5 atm. earlier or contemporaneously with magnesian olivine. The titanomagnetite mantles of zoned chromian spinels crystallized at T~1200°C and much lower fO2.

Assessing usual dietary intake in complex sample design surveys: the National Dietary Survey

The National Cancer Institute (NCI) method allows the distributions of usual intake of nutrients and foods to be estimated. This method can be used in complex surveys. However, the user must perform additional calculations, such as balanced repeated replication (BRR), in order to obtain standard errors and confidence intervals for the percentiles and mean from the distribution of usual intake. The objective is to highlight adaptations of the NCI method using data from the National Dietary Survey. The application of the NCI method was exemplified analyzing the total energy (kcal) and fruit (g) intake, comparing estimations of mean and standard deviation that were based on the complex design of the Brazilian survey with those assuming simple random sample. Although means point estimates were similar, estimates of standard error using the complex design increased by up to 60% compared to simple random sample. Thus, for valid estimates of food and energy intake for the population, all of the sampling characteristics of the surveys should be taken into account because when these characteristics are neglected, statistical analysis may produce underestimated standard errors that would compromise the results and the conclusions of the survey.

Synechocystis ferredoxin/ferredoxin-NADP+-reductase/NADP+ complex: Structural model obtained by NMR-restrained docking

FEBS Letters 579 (2005) 4585–4590

A further investigation of the cytochrome b5–cytochrome c complex

J Biol Inorg Chem (2003) 8: 777–786

Electrochemical studies on small electron transfer proteins using membrane electrodes

Journal of Electroanalytical Chemistry 541 (2003) 153-162

Bilirubin directly disrupts membrane lipid polarity and fluidity, protein order, and redox status in rat mitochondria

Background/Aims: Unconjugated bilirubin (UCB) impairs crucial aspects of cell function and induces apoptosis in primary cultured neurones. While mechanisms of cytotoxicity begin to unfold, mitochondria appear as potential primary targets. Methods: We used electron paramagnetic resonance spectroscopy analysis of isolated rat mitochondria to test the hypothesis that UCB physically interacts with mitochondria to induce structural membrane perturbation, leading to increased permeability, and subsequent release of apoptotic factors. Results: Our data demonstrate profound changes on mitochondrial membrane properties during incubation with UCB, including modified membrane lipid polarity and fluidity (P , 0:01), as well as disrupted protein mobility(P , 0:001). Consistent with increased permeability, cytochrome c was released from the intermembrane space(P , 0:01), perhaps uncoupling the respiratory chain and further increasing oxidative stress (P , 0:01). Both ursodeoxycholate, a mitochondrial-membrane stabilising agent, and cyclosporine A, an inhibitor of the permeability transition, almost completely abrogated UCB-induced perturbation. Conclusions: UCB directly interacts with mitochondria influencing membrane lipid and protein properties, redox status, and cytochrome c content. Thus, apoptosis induced by UCB may be mediated, at least in part, by physical perturbation of the mitochondrial membrane. These novel findings should ultimately prove useful to our evolving understanding of UCB cytotoxicity.