47 resultados para ab initio quantum chemical method and calculations


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In this review we highlight recent advances in the understanding of biosilica production, biomodification of diatom frustules and their subsequent applications in bio/chemical sensors, and as a model membrane for filtration and separation.

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Species colonization patterns on corpses and the frequency of carrion fly oviposition and larviposition are affected by decomposition stage and previous maggot colonization. This study investigated these effects on meat bait colonization by Victorian Diptera of forensic importance. Bait treatments were: 'aged' (aged for 4 days at 22 °C, allowing some decomposition); 'nutrient-depleted' [aged for 4 days at 22 °C with feeding Calliphora vicina (Robineau-Desvoidy) (Diptera: Calliphoridae) larvae]; 'extract' (fresh bait mixed with liquid formed by feeding C. vicina larvae), and 'fresh' (untreated control bait). Statistical analysis (α = 0.05) revealed that colonization frequency differed significantly among treatments (Welch's F 3,18.83 = 4.66, P < 0.05). Post hoc tests showed that fresh and extract baits were colonized extensively throughout the experiment with no significant difference, whereas the colonization of nutrient-depleted baits was significantly lower. This suggests that larval digestive enzymes, larval excreta and cuticular hydrocarbons have less effect on colonizing Diptera than the nutritional content of meat. The colonization of aged baits did not differ significantly from that of fresh, extract or nutrient-depleted baits. A further experiment testing 'very aged' (aged for 8 days at 28 °C), 'larvae-added' (fresh bait with C. vicina larvae added before placement) and 'fresh' (untreated control) baits revealed that very aged baits were colonized significantly less frequently than either fresh or larvae-added baits (Welch's F 2, 6.17 = 17.40, P < 0.05).

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A new electrochemical method was developed to investigate crevice corrosion and its inhibitors. A wire beam electrode was used to allow electrochemical parameters to be measured directly from the crevice area. As an example, oil stain was investigated using this method.

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Background During evolution, plants and other organisms have developed a diversity of chemical defences, leading to the evolution of various groups of specialized metabolites selected for their endogenous biological function. A correlation between phylogeny and biosynthetic pathways could offer a predictive approach enabling more efficient selection of plants for the development of traditional medicine and lead discovery. However, this relationship has rarely been rigorously tested and the potential predictive power is consequently unknown.
Results We produced a phylogenetic hypothesis for the medicinally important plant subfamily Amaryllidoideae (Amaryllidaceae) based on parsimony and Bayesian analysis of nuclear, plastid, and mitochondrial DNA sequences of over 100 species. We tested if alkaloid diversity and activity in bioassays related to the central nervous system are significantly correlated with phylogeny and found evidence for a significant phylogenetic signal in these traits, although the effect is not strong.
Conclusions Several genera are non-monophyletic emphasizing the importance of using phylogeny for interpretation of character distribution. Alkaloid diversity and in vitro inhibition of acetylcholinesterase (AChE) and binding to the serotonin reuptake transporter (SERT) are significantly correlated with phylogeny. This has implications for the use of phylogenies to interpret chemical evolution and biosynthetic pathways, to select candidate taxa for lead discovery, and to make recommendations for policies regarding traditional use and conservation priorities.

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In this paper, the effect of various aging environments on the painted surface finish of unidirectional carbon fibre composite laminates, manufactured by autoclave and a novel out-of-autoclave technique was investigated. Laminates were exposed to water immersion, 95 % relative humidity and cyclic environments for 552 h and the surface finish was evaluated using visual and wave-scan distinctness of image (DOI) techniques. It was found that the laminate surface finish was dependent on the amount of moisture in the aging test. Minor surface waviness occurred on the laminates exposed to the cyclic test, whereas, surface waviness, print through and DOI values were all significantly higher as the laminates absorbed larger quantities of moisture from the hygrothermal and hydrothermal tests. The water immersion test, which was the most detrimental to the surface finish of the painted laminates, produced dense blistering on the autoclave manufactured laminate surface whereas the out-of-autoclave laminate surface produced only a few. It was found that the out-of-autoclave laminate had high substrate surface roughness which resulted in improved paint adhesion and, therefore, prevented the formation of surface blistering with aging. © 2012 Springer Science+Business Media Dordrecht.

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This paper is concerned with the construction of fracture envelopes of DP780 sheets using two methods: a hybrid experimental-numerical method; two-dimensional digital image correlation (2D-DIC). For the hybrid method, four types of ductile fracture tests were carried out covering a wide range of stress states on specimens: with a central hole; two symmetric circular notches; flat grooved; and diagonally double-notched. Based on the fracture strain and loading paths identified with finite element simulation, a fracture envelope was obtained by employing the three-parameter modified Mohr-Coulomb fracture model. In addition, the fracture surface strain was directly measured using 2D-DIC. Loading histories of each test were extracted from a surface element of a three dimensional finite element model. The comparison of fracture envelopes constructed by the two methods reveals that there is little difference. Thus, it can be concluded that 2D-DIC is applicable to fracture modelling of DP780 sheets despite the assumption of the plane stress condition even after necking

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The present invention provides remote interfacing utilising haptic technology. In a first aspect there is provided a haptic grasping interface comprising a plurality of finger interaction points, with actuators connected at one end to an actuator control mechanism. The mechanism is mounted remotely from the grasping interface, inverse to the finger interaction points, for manipulation of these points. The grasping points comprise pulleys which route the actuators through a cable tension and transmission system. A second aspect provides haptic augmentation to an operator, which indicates to the operator the state of a control input to a controlled device. A third aspect provides a means of simulating motion where haptic feedback is provided to a user in correspondence with the movement of the user within a pod environment.

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The present invention provides remote interfacing utilising haptic technology. In a first aspect there is provided a haptic grasping interface comprising a plurality of finger interaction points, with actuators connected at one end to an actuator control mechanism. The mechanism is mounted remotely from the grasping interface, inverse to the finger interaction points, for manipulation of these points. The grasping points comprise pulleys which route the actuators through a cable tension and transmission system. A second aspect provides haptic augmentation to an operator, which indicates to the operator the state of a control input to a controlled device. A third aspect provides a means of simulating motion where haptic feedback is provided to a user in correspondence with the movement of the user within a pod environment.