Selection theory of dendritic growth in complex systems

Magdeburg, Univ., Fak. für Naturwiss., Diss., 2015

Fronts from complex two-dimensional dispersal kernels: theory and application to Reid's paradox

Bimodal dispersal probability distributions with characteristic distances differing by several orders of magnitude have been derived and favorably compared to observations by Nathan [Nature (London) 418, 409 (2002)]. For such bimodal kernels, we show that two-dimensional molecular dynamics computer simulations are unable to yield accurate front speeds. Analytically, the usual continuous-space random walks (CSRWs) are applied to two dimensions. We also introduce discrete-space random walks and use them to check the CSRW results (because of the inefficiency of the numerical simulations). The physical results reported are shown to predict front speeds high enough to possibly explain Reid's paradox of rapid tree migration. We also show that, for a time-ordered evolution equation, fronts are always slower in two dimensions than in one dimension and that this difference is important both for unimodal and for bimodal kernels

Kernel-based Mapping of Meteorological Fields in Complex Orography

Due to the advances in sensor networks and remote sensing technologies, the acquisition and storage rates of meteorological and climatological data increases every day and ask for novel and efficient processing algorithms. A fundamental problem of data analysis and modeling is the spatial prediction of meteorological variables in complex orography, which serves among others to extended climatological analyses, for the assimilation of data into numerical weather prediction models, for preparing inputs to hydrological models and for real time monitoring and short-term forecasting of weather.In this thesis, a new framework for spatial estimation is proposed by taking advantage of a class of algorithms emerging from the statistical learning theory. Nonparametric kernel-based methods for nonlinear data classification, regression and target detection, known as support vector machines (SVM), are adapted for mapping of meteorological variables in complex orography.With the advent of high resolution digital elevation models, the field of spatial prediction met new horizons. In fact, by exploiting image processing tools along with physical heuristics, an incredible number of terrain features which account for the topographic conditions at multiple spatial scales can be extracted. Such features are highly relevant for the mapping of meteorological variables because they control a considerable part of the spatial variability of meteorological fields in the complex Alpine orography. For instance, patterns of orographic rainfall, wind speed and cold air pools are known to be correlated with particular terrain forms, e.g. convex/concave surfaces and upwind sides of mountain slopes.Kernel-based methods are employed to learn the nonlinear statistical dependence which links the multidimensional space of geographical and topographic explanatory variables to the variable of interest, that is the wind speed as measured at the weather stations or the occurrence of orographic rainfall patterns as extracted from sequences of radar images. Compared to low dimensional models integrating only the geographical coordinates, the proposed framework opens a way to regionalize meteorological variables which are multidimensional in nature and rarely show spatial auto-correlation in the original space making the use of classical geostatistics tangled.The challenges which are explored during the thesis are manifolds. First, the complexity of models is optimized to impose appropriate smoothness properties and reduce the impact of noisy measurements. Secondly, a multiple kernel extension of SVM is considered to select the multiscale features which explain most of the spatial variability of wind speed. Then, SVM target detection methods are implemented to describe the orographic conditions which cause persistent and stationary rainfall patterns. Finally, the optimal splitting of the data is studied to estimate realistic performances and confidence intervals characterizing the uncertainty of predictions.The resulting maps of average wind speeds find applications within renewable resources assessment and opens a route to decrease the temporal scale of analysis to meet hydrological requirements. Furthermore, the maps depicting the susceptibility to orographic rainfall enhancement can be used to improve current radar-based quantitative precipitation estimation and forecasting systems and to generate stochastic ensembles of precipitation fields conditioned upon the orography.

Tissue-specific regulatory circuits reveal variable modular perturbations across complex diseases.

Mapping perturbed molecular circuits that underlie complex diseases remains a great challenge. We developed a comprehensive resource of 394 cell type- and tissue-specific gene regulatory networks for human, each specifying the genome-wide connectivity among transcription factors, enhancers, promoters and genes. Integration with 37 genome-wide association studies (GWASs) showed that disease-associated genetic variants-including variants that do not reach genome-wide significance-often perturb regulatory modules that are highly specific to disease-relevant cell types or tissues. Our resource opens the door to systematic analysis of regulatory programs across hundreds of human cell types and tissues (http://regulatorycircuits.org).

Verbal ability, previous practice and load on short-term memory as determiners of differences in a complex learning task: an experimental study

Traditional psychometric theory and practice classify people according to broad ability dimensions but do not examine how these mental processes occur. Hunt and Lansman (1975) proposed a 'distributed memory' model of cognitive processes with emphasis on how to describe individual differences based on the assumption that each individual possesses the same components. It is in the quality of these components ~hat individual differences arise. Carroll (1974) expands Hunt's model to include a production system (after Newell and Simon, 1973) and a response system. He developed a framework of factor analytic (FA) factors for : the purpose of describing how individual differences may arise from them. This scheme is to be used in the analysis of psychometric tes ts . Recent advances in the field of information processing are examined and include. 1) Hunt's development of differences between subjects designated as high or low verbal , 2) Miller's pursuit of the magic number seven, plus or minus two, 3) Ferguson's examination of transfer and abilities and, 4) Brown's discoveries concerning strategy teaching and retardates . In order to examine possible sources of individual differences arising from cognitive tasks, traditional psychometric tests were searched for a suitable perceptual task which could be varied slightly and administered to gauge learning effects produced by controlling independent variables. It also had to be suitable for analysis using Carroll's f ramework . The Coding Task (a symbol substitution test) found i n the Performance Scale of the WISe was chosen. Two experiments were devised to test the following hypotheses. 1) High verbals should be able to complete significantly more items on the Symbol Substitution Task than low verbals (Hunt, Lansman, 1975). 2) Having previous practice on a task, where strategies involved in the task may be identified, increases the amount of output on a similar task (Carroll, 1974). J) There should be a sUbstantial decrease in the amount of output as the load on STM is increased (Miller, 1956) . 4) Repeated measures should produce an increase in output over trials and where individual differences in previously acquired abilities are involved, these should differentiate individuals over trials (Ferguson, 1956). S) Teaching slow learners a rehearsal strategy would improve their learning such that their learning would resemble that of normals on the ,:same task. (Brown, 1974). In the first experiment 60 subjects were d.ivided·into high and low verbal, further divided randomly into a practice group and nonpractice group. Five subjects in each group were assigned randomly to work on a five, seven and nine digit code throughout the experiment. The practice group was given three trials of two minutes each on the practice code (designed to eliminate transfer effects due to symbol similarity) and then three trials of two minutes each on the actual SST task . The nonpractice group was given three trials of two minutes each on the same actual SST task . Results were analyzed using a four-way analysis of variance . In the second experiment 18 slow learners were divided randomly into two groups. one group receiving a planned strategy practioe, the other receiving random practice. Both groups worked on the actual code to be used later in the actual task. Within each group subjects were randomly assigned to work on a five, seven or nine digit code throughout. Both practice and actual tests consisted on three trials of two minutes each. Results were analyzed using a three-way analysis of variance . It was found in t he first experiment that 1) high or low verbal ability by itself did not produce significantly different results. However, when in interaction with the other independent variables, a difference in performance was noted . 2) The previous practice variable was significant over all segments of the experiment. Those who received previo.us practice were able to score significantly higher than those without it. J) Increasing the size of the load on STM severely restricts performance. 4) The effect of repeated trials proved to be beneficial. Generally, gains were made on each successive trial within each group. S) In the second experiment, slow learners who were allowed to practice randomly performed better on the actual task than subjeots who were taught the code by means of a planned strategy. Upon analysis using the Carroll scheme, individual differences were noted in the ability to develop strategies of storing, searching and retrieving items from STM, and in adopting necessary rehearsals for retention in STM. While these strategies may benef it some it was found that for others they may be harmful . Temporal aspects and perceptual speed were also found to be sources of variance within individuals . Generally it was found that the largest single factor i nfluencing learning on this task was the repeated measures . What e~ables gains to be made, varies with individuals . There are environmental factors, specific abilities, strategy development, previous learning, amount of load on STM , perceptual and temporal parameters which influence learning and these have serious implications for educational programs .

Fronts from complex two-dimensional dispersal kernels: theory and application to Reid's paradox

Bimodal dispersal probability distributions with characteristic distances differing by several orders of magnitude have been derived and favorably compared to observations by Nathan [Nature (London) 418, 409 (2002)]. For such bimodal kernels, we show that two-dimensional molecular dynamics computer simulations are unable to yield accurate front speeds. Analytically, the usual continuous-space random walks (CSRWs) are applied to two dimensions. We also introduce discrete-space random walks and use them to check the CSRW results (because of the inefficiency of the numerical simulations). The physical results reported are shown to predict front speeds high enough to possibly explain Reid's paradox of rapid tree migration. We also show that, for a time-ordered evolution equation, fronts are always slower in two dimensions than in one dimension and that this difference is important both for unimodal and for bimodal kernels

Formal theory building for the avalanche game: explaining counter-intuitive behaviour of a complex system using geometrical and human behavioural/physiological effects

In 'Avalanche', an object is lowered, players staying in contact throughout. Normally the task is easily accomplished. However, with larger groups counter-intuitive behaviours appear. The paper proposes a formal theory for the underlying causal mechanisms. The aim is to not only provide an explicit, testable hypothesis for the source of the observed modes of behaviour-but also to exemplify the contribution that formal theory building can make to understanding complex social phenomena. Mapping reveals the importance of geometry to the Avalanche game; each player has a pair of balancing loops, one involved in lowering the object, the other ensuring contact. For more players, sets of balancing loops interact and these can allow dominance by reinforcing loops, causing the system to chase upwards towards an ever-increasing goal. However, a series of other effects concerning human physiology and behaviour (HPB) is posited as playing a role. The hypothesis is therefore rigorously tested using simulation. For simplicity a 'One Degree of Freedom' case is examined, allowing all of the effects to be included whilst rendering the analysis more transparent. Formulation and experimentation with the model gives insight into the behaviours. Multi-dimensional rate/level analysis indicates that there is only a narrow region in which the system is able to move downwards. Model runs reproduce the single 'desired' mode of behaviour and all three of the observed 'problematic' ones. Sensitivity analysis gives further insight into the system's modes and their causes. Behaviour is seen to arise only when the geometric effects apply (number of players greater than degrees of freedom of object) in combination with a range of HPB effects. An analogy exists between the co-operative behaviour required here and various examples: conflicting strategic objectives in organizations; Prisoners' Dilemma and integrated bargaining situations. Additionally, the game may be relatable in more direct algebraic terms to situations involving companies in which the resulting behaviours are mediated by market regulations. Finally, comment is offered on the inadequacy of some forms of theory building and the case is made for formal theory building involving the use of models, analysis and plausible explanations to create deep understanding of social phenomena.

Synthesis, chemical, electrochemical characterization of oxomolybdenum(V) complexes of 2-(3,5-dimethyl pyrazol-1-yl) benzothiazole ligand: crystal structure of ligand and oxomolybdenum(VI) complex and density functional theory (DFT) calculation

This work reports the ligational behavior of the neutral bidentate chelating molecule 2-(3,5-dimethyl pyrazol-1-yl) benzothiazole towards the oxomolybdenum(V) center. Both mononuclear complexes of the type (MoOX3L)-O-V and binuclear complexes of the formula (Mo2O4X2L2)-O-V (where X = Cl, Br) are isolated in the solid state. The complexes are characterized by elemental analyses, various spectroscopic techniques (UV-Vis IR), magnetic susceptibility measurement at room temperature, and cyclic voltammetry for their redox behavior at a platinum electrode in CH3CN. The mononuclear complexes (MoOX3L)-O-V are found to be paramagnetic while the binuclear complexes Mo2O4X2L2 are diamagnetic. Crystal and molecular structure of the ligand and the dioxomolybdenum complex (MoO2Br2L)-O-VI (obtained from the complex MoOBr3L during crystallization) have been solved by single crystal X-ray diffraction technique. Relevant DFT calculations of the ligand and the complex (MoO2Br2L)-O-VI are also carried out.

Estimating complex cortical networks via surface recordings-A critical note

We discuss potential caveats when estimating topologies of 3D brain networks from surface recordings. It is virtually impossible to record activity from all single neurons in the brain and one has to rely on techniques that measure average activity at sparsely located (non-invasive) recording sites Effects of this spatial sampling in relation to structural network measures like centrality and assortativity were analyzed using multivariate classifiers A simplified model of 3D brain connectivity incorporating both short- and long-range connections served for testing. To mimic M/EEG recordings we sampled this model via non-overlapping regions and weighted nodes and connections according to their proximity to the recording sites We used various complex network models for reference and tried to classify sampled versions of the ""brain-like"" network as one of these archetypes It was found that sampled networks may substantially deviate in topology from the respective original networks for small sample sizes For experimental studies this may imply that surface recordings can yield network structures that might not agree with its generating 3D network. (C) 2010 Elsevier Inc All rights reserved

Detailed analysis of the charge transfer complex N,N-dimethylaniline-SO(2) by Raman spectroscopy and density functional theory calculations

Although the amine sulfur dioxide chemistry was well characterized in the past both experimentally and theoretically, no systematic Raman spectroscopic study describes the interaction between N,N-dimethylaniline (DMA) and sulfur dioxide (SO(2)). The formation of a deep red oil by the reaction of SO(2) with DMA is an evidence of the charge transfer (CT) nature of the DMA-SO(2) interaction. The DMA -SO(2) normal Raman spectrum shows the appearance of two intense bands at 1110 and 1151 cm(-1), which are enhanced when resonance is approached. These bands are assigned to nu(s)(SO(2)) and nu(phi-N) vibrational modes, respectively, confirming the interaction between SO(2) and the amine via the nitrogen atom. The dimethyl group steric effect favors the interaction of SO(2) with the ring pi electrons, which gives rise to a pi-pi* low-energy CT electronic transition, as confirmed by time-dependent density functional theory (TDDFT) calculations. In addition, the calculated Raman DMA-SO(2) spectrum at the B3LYP/6-311++g(3df,3pd) level shows good agreement with the experimental results (vibrational wavenumbers and relative intensities), allowing a complete assignment of the vibrational modes. A better understanding of the intermolecular interactions in this model system can be extremely useful in designing new materials to absorb, detect, or even quantify SO(2). Copyright (C) 2009 John Wiley & Sons, Ltd.

FT-Raman, FTIR and density functional theory studies of a hydrogen-bonded formamide: pyridine complex

Raman and IR experiments have been carried out on formamide (FA) and pyridine (Py) mixtures at different compositions. The appearance of a new Raman band at 996 cm(-1) (nu(1) region of Py), whose intensity depends on the FA concentration, is assigned to an FA: Py adduct and this result is in excellent agreement with those of other authors who employed noisy light-based coherent Raman scattering spectroscopy (I((2)) CARS). Another band at 1587 cm(-1) (nu(8) region of Py) has been observed for the first time by using Raman and IR spectroscopies. Its intensity shows the same dependence on the FA concentration and this fact allows us to also attribute it to an FA: Py adduct. The good relationship between the Raman and IR data demonstrates the potential of the vibrational spectroscopy for this kind of study. Owing to higher absolute Raman scattering cross section, the nu(1) region of Py has been chosen for the quantitative analysis and a stoichiometry of 1 : 1 FA: Py is reported. The experimental data are very well supported by the density functional theory (OFT) calculation, which was employed for the first time to the present system. Furthermore, the actual investigation shows an excellent agreement with those reported from computational calculations for similar systems. A comparison with our previous studies confirms that: the solvent dielectric constant determines the stoichiometry of a given Lewis acid-base adduct in the infinite dilution limit. Copyright (C) 2009 John Wiley & Sons, Ltd.

Noncoaxial multivortices in the complex sine-Gordon theory on the plane

We construct explicit multivortex solutions for the complex sine-Gordon equation (the Lund-Regge model) in two Euclidean dimensions. Unlike the previously found (coaxial) multivortices, the new solutions comprise n single vortices placed at arbitrary positions (but confined within a finite part of the plane.) All multivortices, including the single vortex, have an infinite number of parameters. We also show that, in contrast to the coaxial complex sine-Gordon multivortices, the axially-symmetric solutions of the Ginzburg-Landau model (the stationary Gross-Pitaevskii equation) do not belong to a broader family of noncoaxial multivortex configurations.

Release of Cyanopyridine from a Ruthenium Complex Adsorbed on Gold: Surface-Enhanced Raman Scattering, Electrochemistry, and Density Functional Theory Analyses

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Variable assessment of wing colouration in aerial contests of the red-winged damselfly Mnesarete pudica (Zygoptera, Calopterygidae)

Wing pigmentation is a trait that predicts the outcome of male contests in some damselflies. Thus, it is reasonable to suppose that males would have the ability to assess wing pigmentation and adjust investment in a fight according to the costs that the rival may potentially impose. Males of the damselfly Mnesarete pudica exhibit red-coloured wings and complex courtship behaviour and engage in striking male– male fights. In this study, we investigated male assessment behaviour during aerial contests. Theory suggests that the relationship between male resource-holding potential (RHP) and contest duration describes the kind of assessment adopted by males: self-assessment, opponent-only assessment or mutual assessment. A recent theory also suggests that weak and strong males exhibit variations in the assessment strategies adopted. We estimated male RHP through male body size and wing colouration (i.e. pigmentation, wing reflectance spectra and transmission spectra) and studied the relationship between male RHP and contest duration from videodocumented behavioural observations of naturally occurring individual contests in the field. The results showed that males with more opaque wings and larger red spots were more likely to win contests. The relationships between RHP and contest durations partly supported the self-assessment and the mutual assessment models. We then experimentally augmented the pigmented area of the wings, in order to evaluate whether strong and weak males assess rivals’ RHP through wing pigmentation. Our experimental manipulation, however, clearly demonstrated that strong males assess rivals’ wing pigmentation. We finally suggest that there is a variation in the assessment strategy adopted by males

Variable assessment of wing colouration in aerial contests of the red-winged damselfly Mnesarete pudica (Zygoptera, Calopterygidae)

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)