Modelling of microstructure formation and evolution during solidification

A comprehensive probabilistic model for simulating microstructure formation and evolution during solidification has been developed, based on coupling a Finite Differential Method (FDM) for macroscopic modelling of heat diffusion to a modified Cellular Automaton (mCA) for microscopic modelling of nucleation, growth of microstructures and solute diffusion. The mCA model is similar to Nastac's model for handling solute redistribution in the liquid and solid phases, curvature and growth anisotropy, but differs in the treatment of nucleation and growth. The aim is to improve understanding of the relationship between the solidification conditions and microstructure formation and evolution. A numerical algorithm used for FDM and mCA was developed. At each coarse scale, temperatures at FDM nodes were calculated while nucleation-growth simulation was done at a finer scale, with the temperature at the cell locations being interpolated from those at the coarser volumes. This model takes account of thermal, curvature and solute diffusion effects. Therefore, it can not only simulate microstructures of alloys both on the scale of grain size (macroscopic level) and the dendrite tip length (mesoscopic level), but also investigate nucleation mechanisms and growth kinetics of alloys solidified with various solute concentrations and solidification morphologies. The calculated results are compared with values of grain sizes and solidification morphologies of microstructures obtained from a set of casting experiments of Al-Si alloys in graphite crucibles.

Development of a generic crop model template in the cropping system model APSIM

The Agricultural Production Systems slMulator, APSIM, is a cropping system modelling environment that simulates the dynamics of soil-plant-management interactions within a single crop or a cropping system. Adaptation of previously developed crop models has resulted in multiple crop modules in APSIM, which have low scientific transparency and code efficiency. A generic crop model template (GCROP) has been developed to capture unifying physiological principles across crops (plant types) and to provide modular and efficient code for crop modelling. It comprises a standard crop interface to the APSIM engine, a generic crop model structure, a crop process library, and well-structured crop parameter files. The process library contains the major science underpinning the crop models and incorporates generic routines based on physiological principles for growth and development processes that are common across crops. It allows APSIM to simulate different crops using the same set of computer code. The generic model structure and parameter files provide an easy way to test, modify, exchange and compare modelling approaches at process level without necessitating changes in the code. The standard interface generalises the model inputs and outputs, and utilises a standard protocol to communicate with other APSIM modules through the APSIM engine. The crop template serves as a convenient means to test new insights and compare approaches to component modelling, while maintaining a focus on predictive capability. This paper describes and discusses the scientific basis, the design, implementation and future development of the crop template in APSIM. On this basis, we argue that the combination of good software engineering with sound crop science can enhance the rate of advance in crop modelling. Crown Copyright (C) 2002 Published by Elsevier Science B.V. All rights reserved.

The effects of level of dietary protein on the milk production and rumen physiology of dairy cows fed a diet based on a tropical grass hay

zFour rumen-fistulated, multiparous Holstein-Friesian cows in early lactation were offered mixed diets based on rhodes grass hay (Chloris gayana) cv. Callide containing 13, 14, 15 or 16% crude protein (CP) on a dry matter basis, in a 4 x 4 latin square design. The estimated undegradable protein concentration in these diets was similar with rumen degradable protein concentration varying. Cows fed a diet containing 13% CP had lower (P = 0.07) milk yields than cows in other treatments (20.4 vs 21.9, 22.0 and 22.2 L/d for 13, 14, 15 and 16% CP, respectively). A positive linear relationship was found (P = 0.06) between organic matter intake and dietary CP%. There were negative linear relationships between dietary CP% and digestibilities of dry matter (P = 0.09), organic matter (P = 0.06) and neutral detergent fibre (P = 0.02). Feeding a diet containing 13% CP resulted in significantly lower (P = 0.001) molar proportions (%) of rumen valerate in comparison with other treatments. The molar proportions of isovalerate differed (P = 0.001) between treatments (0.66, 0.78, 0.89 and 1.04%) for 13, 14, 15 and 16% CP, respectively). Dietary protein level had no effect on rates of passage, in situ digestion of rhodes grass hay or ratios of allantoin: creatinine in urine. These data showed that increasing the dietary CP concentration of lactating cows fed diets based on rhodes grass hay increased intakes and not significantly improved at dietary CP concentrations above 14% DM.

Effects of dietary level of protein, lysine and methionine and strain of bird on production and egg yolk cholesterol

The effects of dietary level of protein (151, 181 g/kg), lysine (nil, 10g L-lysine hydrochloride/kg) and methionine (nil, 5g DL-methionine/kg) on the production performance and egg yolk cholesterol of two strains of birds were studied for 12 weeks. Birds fed on the high protein diet had higher body weight gain, feed conversion ratio (FCR), rate of lay, egg weight and mass and yolk weight and mass. A high lysine diet decreased feed intake and improved FCR. High dietary level of methionine increased egg yolk cholesterol. There were differences between strains of laying bird in feed intake, rate of lay, egg and yolk weights and egg cholesterol content. It is concluded that strain of bird and dietary level of protein and lysine influenced the production performance of birds. Whilst, egg yolk cholesterol was not reduced by any of the factors studied.

A new level of conotoxin diversity, a non-native disulfide bond connectivity in alpha-conotoxin AuIB reduces structural definition but increases biological activity

alpha-Conotoxin AuIB and a disulfide bond variant of AuIB have been synthesized to determine the role of disulfide bond connectivity on structure and activity. Both of these peptides contain the 15 amino acid sequence GCCSYPPCFATNPDC, with the globular (native) isomer having the disulfide connectivity Cys(2-8 and 3-15) and the ribbon isomer having the disulfide connectivity Cys(2-15 and 3-8). The solution structures of the peptides were determined by NAIR spectroscopy, and their ability to block the nicotinic acetylcholine receptors on dissociated neurons of the rat parasympathetic ganglia was examined. The ribbon disulfide isomer, although having a less well defined structure, is surprisingly found to have approximately 10 times greater potency than the native peptide. To our knowledge this is the first demonstration of a non-native disulfide bond isomer of a conotoxin exhibiting greater biological activity than the native isomer.

Simulation of the micro-physics of rocks using LSMearth

The particle-based Lattice Solid Model (LSM) was developed to provide a basis to study the physics of rocks and the nonlinear dynamics of earthquakes (MORA and PLACE, 1994; PLACE and MORA, 1999). A new modular and flexible LSM approach has been developed that allows different microphysics to be easily included in or removed from the model. The approach provides a virtual laboratory where numerical experiments can easily be set up and all measurable quantities visualised. The proposed approach provides a means to simulate complex phenomena such as fracturing or localisation processes, and enables the effect of different micro-physics on macroscopic behaviour to be studied. The initial 2-D model is extended to allow three-dimensional simulations to be performed and particles of different sizes to be specified. Numerical bi-axial compression experiments under different confining pressure are used to calibrate the model. By tuning the different microscopic parameters (such as coefficient of friction, microscopic strength and distribution of grain sizes), the macroscopic strength of the material and can be adjusted to be in agreement with laboratory experiments, and the orientation of fractures is consistent with the theoretical value predicted based on Mohr-Coulomb diagram. Simulations indicate that 3-D numerical models have different macroscopic properties than in 2-D and, hence, the model must be recalibrated for 3-D simulations. These numerical experiments illustrate that the new approach is capable of simulating typical rock fracture behaviour. The new model provides a basis to investigate nucleation, rupture and slip pulse propagation in complex fault zones without the previous model limitations of a regular low-level surface geometry and being restricted to two-dimensions.

Initiation of biological agents in patients with ankylosing spondylitis: results of a Delphi study by the ASAS Group

Background: There is ample evidence of important symptomatic efficacy of tumour necrosis factor alpha (TNFalpha) inhibition in ankylosing spondylitis (AS). Moreover, studies suggest that anti-TNF could be considered as the first disease controlling antirheumatic treatment (DC-ART) for AS. Objective: To determine precisely which patients with AS are most likely to benefit from anti-TNFalpha treatment because of the cost and possible long term side effects of such treatment. Methods: Assessment in Ankylosing Spondylitis (ASAS) members were asked to use a Delphi technique to name the characteristics of patients with AS for whom they would start DC-ART, in three different clinical presentations (isolated axial involvement, peripheral arthritis, enthesitis). Results: Among the 62 invited ASAS members, more than 50% actively participated in the four phases of definition according to the Delphi technique. For each of the three clinical presentations, a combination of five to six domains was proposed, with an evaluation instrument and a cut off point defining a minimum level of activity for each domain. Conclusion: This study provides a profile for a patient with AS for considering initiation of biological agents that reflects the opinion of the ASAS members, using a Delphi exercise. Further studies are required to assess their relevance and their consistency with clinical practice.

Outcome variables for osteoarthritis clinical trials: the OMERACT-OARSI set of responder criteria

Improvement in analysis and reporting results of osteoarthritis (OA) clinical trials has been recently obtained because of harmonization and standardization of the selection of outcome variables (OMERACT 3 and OARSI). Moreover, OARSI has recently proposed the OARSI responder criteria. This composite index permits presentation of results of symptom modifying clinical trials in OA based on individual patient responses (responder yes/no). The 2 organizations (OMERACT and OARSI) established. a task force aimed at evaluating: (1) the variability of observed placebo and active treatment effects using the OARSI responder criteria; and (2) the possibility of proposing a simplified set of criteria. The conclusions of the task force were presented and discussed during the OMERACT 6 conference, where a simplified set of responder criteria (OMERACT-OARSI set of criteria) was proposed.

Everyday incivility: towards a benchmark

Commonplace incivility is a topic of longstanding interest within social theory, perhaps best exemplified by Goffman's studies of the interaction order. Nevertheless we know very little about its distribution and expression in everyday life. Current empirical work is dominated by criminological agendas. These tend to focus on more serious and illegal activities rather than minor deviant acts that are simply inconsiderate or rude. The paper reports findings from a focus group study conducted in Melbourne, Australia that set out to benchmark everyday incivilities. The results suggest that perpetrators of incivility have a surprisingly broad social distribution as does the range of locales that might be characterised as 'high risk'. Turning to the work of Putnam and Wolfe, we call for a research focus on low-level incivilities as key symptoms of the state of civic virtue and the strength of moral ties within civil society. Drawing on Virilio, Bauman and Durkheim, it is suggested that the experience of incivility is underpinned by the growth of freedom and movement in contemporary urban settings, and has ambivalent implications that not only invoke boundary maintenance and retreatism, but also offer the possibility for boundary expansion and tolerance of difference.

Basis set convergence in Hartree-Fock calculations of some diatomic molecules containing first and second-row atoms

Investiga-se a convergência de conjuntos de bases em direção ao limite numérico da energia Hartree-Fock (HF) total para as seqüências hierárquicas dos conjuntos de bases XZP e ccpVXZ. Para as duas hierarquias, melhoramentos significativos são obtidos com cada incremento em X. Para estimar o limite do conjunto de base completo, uma forma exponencial foi usada. Entre as várias aproximações consideradas aqui, uma extrapolação exponencial de três parâmetros aplicada aos resultados TZP, QZP e 5ZP deu os limites do conjunto de bases mais precisos. Em adição, energias HF dos orbitais moleculares ocupados mais altos de algumas moléculas diatômicas foram calculadas com o conjunto 5ZP e comparadas com as correspondentes obtidas com o conjunto cc-pV5Z e com um método numérico HF.

Sorte? Lógica? Modelos de significação e a noção de acaso de adultos alunos do Proeja

Esta tese se propôs investigar a lógica inferencial das ações e suas significações em situações que mobilizam as noções de composição probabilística e acaso, bem como o papel dos modelos de significação no funcionamento cognitivo de adultos. Participaram 12 estudantes adultos jovens da classe popular, voluntários, de ambos os sexos, de um curso técnico integrado ao Ensino Médio da Educação de Jovens e Adultos. Foram realizados três encontros, individualmente, com registro em áudio e planilha eletrônica, utilizando-se dois jogos, o Likid Gaz e o Lucky Cassino, do software Missão Cognição (Haddad-Zubel, Pinkas & Pécaut, 2006), e o jogo Soma dos Dados (Silva, Rossetti & Cristo, 2012). Os procedimentos da tarefa foram adaptados de Silva e Frezza (2011): 1) apresentação do jogo; 2) execução do jogo; 3) entrevista semiestruturada; 4) aplicação de três situações-problema com intervenção segundo o Método Clínico; 5) nova partida do jogo; e 6) realização de outras duas situações-problema sem intervenção do Método Clínico. Elaboraram-se níveis de análise heurística, compreensão dos jogos e modelos de significação a partir da identificação de particularidades de procedimentos e significações nos jogos. O primeiro estudo examinou as implicações dos modelos de significação e representações prévias no pensamento do adulto, considerando que o sujeito organiza suas representações ou esquemas prévios relativos a um objeto na forma de modelos de significação em função do grau de complexidade e novidade da tarefa e de sua estrutura lógico matemática, que evoluem por meio do processo de equilibração; para o que precisa da demanda a significar esse aspecto da 13 realidade. O segundo estudo investigou a noção de combinação deduzível evidenciada no jogo Likid Gaz, identificando o papel dos modelos de significação na escolha dos procedimentos, implicando na rejeição de condutas de sistematização ou enumeração. Houve predominância dos níveis iniciais de análise heurística do jogo. O terceiro estudo examinou a noção de probabilidade observada no jogo Lucky Cassino, no qual a maioria dos participantes teve um nível de compreensão do jogo intermediário, com maior diversidade de modelos de significação em relação aos outros jogos, embora com predominância dos mais elementares. A síntese das noções de combinação, probabilidade e acaso foi explorada no quarto estudo pelo jogo Soma dos Dados (Silva, Rossetti & Cristo, 2012), identificando-se que uma limitação para adequada compreensão das ligações imbricadas nessas noções é a implicação significante – se aleatório A, então indeterminado D (notação A  D), com construção de pseudonecessidades e pseudo-obrigações ou mesmo necessidades locais, generalizadas inapropriadamente. A resistência ou obstáculos do objeto deveria provocar perturbações, mas a estrutura cognitiva, o ambiente social e os modelos culturais, e a afetividade podem interferir nesse processo.

Como reagimos e interpretamos os latidos dos cães de acordo com a variação acústica?

Os cães dividem o ambiente com os humanos há milhares de anos e essa relação se torna cada vez mais estreita. Estudos mostram que há comunicação intraespecífica entre os cães e interespecífica entre os cães e os humanos, tanto vocal quanto não-vocal. Os latidos se apresentam hipertrofiados nos cães e acredita-se que isso se deva ao processo de domesticação. Neste estudo, investigamos como os humanos percebem o conteúdo emocional dos latidos e como respondem aos latidos quanto ao grau de irritação percebido, em função das características acústicas de cada chamado. Sessenta participantes, divididos de acordo com a experiência com cães e com o sexo, ouviram 27 sequências de latidos gravadas anteriormente. As sequências de latidos foram montadas artificialmente e categorizadas de acordo com a frequência fundamental, harmonicidade e intervalo entre latidos. Os resultados confirmaram o pressuposto de que tais parâmetros acústicos são importantes para a percepção humana de um conteúdo emocional na vocalização de cães e que causam um impacto emocional em nós, a irritação. Os resultados também foram consistentes com as regras de estrutura-motivação de Morton (1977). Quanto mais baixa a frequência fundamental, maior a agressividade percebida e sons mais agudos e tonais estão relacionados ao medo e ao desespero; quanto mais baixa a harmonicidade, ou seja, quanto mais áspero ou rouco, maior a motivação agressiva. O intervalo entre latidos se mostrou significativo apenas na atribuição da agressividade, quanto mais curtos os intervalos, maior a agressividade percebida. A correlação entre o grau de irritação causado pelos latidos e a percepção das emoções mostrou que quanto maior a percepção de agressividade, medo e desespero, maior o grau de irritação e quanto maior a percepção de brincadeira e felicidade, menor o grau de irritação causado pelos latidos. Esses resultados sugerem que a irritação gerada pelos latidos dos cães está associada a emoções negativas. Quanto ao sexo, os homens obtiveram valores médios significativamente maiores do que as mulheres na avaliação da irritação, o que sugere que os homens possam ter uma menor tolerância com os chamados caninos. Os resultados deste estudo nos levam a concluir que os humanos são capazes de identificar os estados emocionais dos cães através de emissões sonoras. Isto sugere que há uma comunicação interespecífica entre estas espécies e que ambas dividem as mesmas regras acústicas de motivação-estrutural de Morton.