Growth and characterisation of certain organic crystals

The thesis presents the results of the investigations on the crystallisation ‘behaviour, detect structure end electrical properties of certain organic crystals---phthslic snhydride end potsssiun scid phthalate Hollow crystals of phthalic snhydride were grown from vapour. the norpholog of these hollow crystals were studied in detail and s. mechanism for their growth has been proposed. A closed crystal—vapour system was used to study the basal plane growth of the whiskers and the sequential growth, observed, confirmed the mechanism suggested for hollow crystals. The dendritic crystals of phthslic enhydride were grown, both iron the melt and solution. The observed morphologies of these dendrites ere described. Bpherulites of phthalic anhydride have been grown by the artificial initiation of nucleation, from melt and solution. The variation of the substructure oi’ these spherulites with the growth tenperature wee investigated. The spherulitic filll having ribbon substructure were etched to reveal dislocations. A mechanism for the formation of the observed etch pattern has been suggested. the slip occurring in these ribbons were studied and the results are presented

The expected performance of single nucleotide polymorphism loci in paternity testing

We discuss the utility of single nucleotide polymorphism loci for full trio and mother-unavailable paternity testing cases, in the presence of population substructure and relatedness of putative and actual fathers. We focus primarily on the expected number of loci required to gain specified probabilities of mismatches, and report the expected proportion of paternity indices greater than three threshold values for these loci. (c) 2004 Elsevier Ireland Ltd. All rights reserved.

The roles of perirhinal cortex, postrhinal cortex, and the fornix in memory for objects, contexts, and events in the rat

Investigation of the anatomical substructure of the medial temporal lobe has revealed a number of highly interconnected areas, which has led some to propose that the region operates as a unitary memory system. However, here we outline the results of a number of studies from our laboratories, which investigate the contributions of the rat's perirhinal cortex and postrhinal cortex to memory, concentrating particularly on their respective roles in memory for objects. By contrasting patterns of impairment and spared abilities on a number of related tasks, we suggest that perirhinal cortex and postrhinal cortex make distinctive contributions to learning and memory: for example, that postrhinal cortex is important in learning about within-scene position and context. We also provide evidence that despite the strong connectivity between these cortical regions and the hippocampus, the hippocampus, as evidenced by lesions of the fornix, has a distinct function of its own-combining information about objects, positions, and contexts.

Relatedness testing in subdivided populations

Assigning probabilities to alleged relationships, given DNA profiles, requires, among other things, calculation of a likelihood ratio (LR). Such calculations usually assume independence of genes: this assumption is not appropriate when the tested individuals share recent ancestry due to population substructure. Adjusted LR formulae, incorporating the coancestry coefficient F(ST), are presented here for various two-person relationships, and the issue of mutations in parentage testing is also addressed.

Self-assembly of a model amphiphilic oligopeptide incorporating an arginine headgroup

The self-assembly in aqueous solution of the alanine-rich peptide A12R2 containing twelve alanine residues and two arginine residues has been investigated. This oligomeric peptide was synthesized via NCA-polymerization methods. The surfactant-like peptide is found via FTIR to form antiparallel dimers which aggregate into twisted fibrils, as revealed by cryogenic-transmission electron microscopy. The fibril substructure is probed via detailed X-ray scattering experiments, and are uniquely comprised of twisted tapes only 5 nm wide, set by the width of the antiparallel A12R2 dimers. The packing of the alanine residues leads to distinct “b-sheet” spacings compared to those for amyloid-forming peptides. For this peptide, b-sheet structure coexists with some a-helical content. These ultrafine amyloid fibrils present arginine at high density on their surfaces, and this may lead to applications in nanobiotechnology.

Analysis of the genetic diversity and structure across a wide range of germplasm reveals prominent gene flow in apple at the European level

Abstract Background: The amount and structure of genetic diversity in dessert apple germplasm conserved at a European level is mostly unknown, since all diversity studies conducted in Europe until now have been performed on regional or national collections. Here, we applied a common set of 16 SSR markers to genotype more than 2,400 accessions across 14 collections representing three broad European geographic regions (North+East, West and South) with the aim to analyze the extent, distribution and structure of variation in the apple genetic resources in Europe. Results: A Bayesian model-based clustering approach showed that diversity was organized in three groups, although these were only moderately differentiated (FST=0.031). A nested Bayesian clustering approach allowed identification of subgroups which revealed internal patterns of substructure within the groups, allowing a finer delineation of the variation into eight subgroups (FST=0.044). The first level of stratification revealed an asymmetric division of the germplasm among the three groups, and a clear association was found with the geographical regions of origin of the cultivars. The substructure revealed clear partitioning of genetic groups among countries, but also interesting associations between subgroups and breeding purposes of recent cultivars or particular usage such as cider production. Additional parentage analyses allowed us to identify both putative parents of more than 40 old and/or local cultivars giving interesting insights in the pedigree of some emblematic cultivars. Conclusions: The variation found at group and sub-group levels may reflect a combination of historical processes of migration/selection and adaptive factors to diverse agricultural environments that, together with genetic drift, have resulted in extensive genetic variation but limited population structure. The European dessert apple germplasm represents an important source of genetic diversity with a strong historical and patrimonial value. The present work thus constitutes a decisive step in the field of conservation genetics. Moreover, the obtained data can be used for defining a European apple core collection useful for further identification of genomic regions associated with commercially important horticultural traits in apple through genome-wide association studies.

DENSITY PROFILE, VELOCITY ANISOTROPY, AND LINE-OF-SIGHT EXTERNAL CONVERGENCE OF SLACS GRAVITATIONAL LENSES

Data from 58 strong-lensing events surveyed by the Sloan Lens ACS Survey are used to estimate the projected galaxy mass inside their Einstein radii by two independent methods: stellar dynamics and strong gravitational lensing. We perform a joint analysis of these two estimates inside models with up to three degrees of freedom with respect to the lens density profile, stellar velocity anisotropy, and line-of-sight (LOS) external convergence, which incorporates the effect of the large-scale structure on strong lensing. A Bayesian analysis is employed to estimate the model parameters, evaluate their significance, and compare models. We find that the data favor Jaffe`s light profile over Hernquist`s, but that any particular choice between these two does not change the qualitative conclusions with respect to the features of the system that we investigate. The density profile is compatible with an isothermal, being sightly steeper and having an uncertainty in the logarithmic slope of the order of 5% in models that take into account a prior ignorance on anisotropy and external convergence. We identify a considerable degeneracy between the density profile slope and the anisotropy parameter, which largely increases the uncertainties in the estimates of these parameters, but we encounter no evidence in favor of an anisotropic velocity distribution on average for the whole sample. An LOS external convergence following a prior probability distribution given by cosmology has a small effect on the estimation of the lens density profile, but can increase the dispersion of its value by nearly 40%.

Testing permutation properties through subpermutations

There has been great interest in deciding whether a combinatorial structure satisfies some property, or in estimating the value of some numerical function associated with this combinatorial structure, by considering only a randomly chosen substructure of sufficiently large, but constant size. These problems are called property testing and parameter testing, where a property or parameter is said to be testable if it can be estimated accurately in this way. The algorithmic appeal is evident, as, conditional on sampling, this leads to reliable constant-time randomized estimators. Our paper addresses property testing and parameter testing for permutations in a subpermutation perspective; more precisely, we investigate permutation properties and parameters that can be well approximated based on a randomly chosen subpermutation of much smaller size. In this context, we use a theory of convergence of permutation sequences developed by the present authors [C. Hoppen, Y. Kohayakawa, C.G. Moreira, R.M. Sampaio, Limits of permutation sequences through permutation regularity, Manuscript, 2010, 34pp.] to characterize testable permutation parameters along the lines of the work of Borgs et al. [C. Borgs, J. Chayes, L Lovasz, V.T. Sos, B. Szegedy, K. Vesztergombi, Graph limits and parameter testing, in: STOC`06: Proceedings of the 38th Annual ACM Symposium on Theory of Computing, ACM, New York, 2006, pp. 261-270.] in the case of graphs. Moreover, we obtain a permutation result in the direction of a famous result of Alon and Shapira [N. Alon, A. Shapira, A characterization of the (natural) graph properties testable with one-sided error, SIAM J. Comput. 37 (6) (2008) 1703-1727.] stating that every hereditary graph property is testable. (C) 2011 Elsevier B.V. All rights reserved.

Computer-Assisted Approach to Structural Elucidation of Lignans

This paper reports an expert system (SISTEMAT) developed for structural determination of diverse chemical classes of natural products, including lignans, based mainly on 13C NMR and 1H NMR data of these compounds. The system is composed of five programs that analyze specific data of a lignan and shows a skeleton probability for the compound. At the end of analyses, the results are grouped, the global probability is computed, and the most probable skeleton is exhibited to the user. SISTEMAT was able to properly predict the skeletons of 80% of the 30 lignans tested, demonstrating its advantage during the structural elucidation course in a short period of time.

An analysis of embodied energy of office buildings by height

Aims to compare the energy embodied in office buildings varying in height from a few storeys to over 50 storeys. The energy embodied in substructure, superstructure and finishes elements was investigated for five Melbourne office buildings of the following heights: 3, 7, 15, 42 and 52 storeys. The two high-rise buildings have approximately 60 percent more energy embodied per unit gross floor area (GFA) in their materials than the low-rise buildings. While building height was found to dictate the amount of energy embodied in the “structure group” elements (upper floors, columns, internal walls, external walls and staircases), other elements such as substructure, roof, windows and finishes seemed uninfluenced.

Nucleation sites for ultrafine ferrite produced by deformation of austenite during single-pass strip rolling

An austenitic Ni-30 wt pct Fe alloy, with a stacking-fault energy and deformation characteristics similar to those of austenitic low-carbon steel at elevated temperatures, has been used to examine the defect substructure within austenite deformed by single-pass strip rolling and to identify those features most likely to provide sites for intragranular nucleation of ultrafine ferrite in steels. Samples of this alloy and a 0.095 wt pct C-1.58Mn-0.22Si-0.27Mo steel have been hot rolled and cooled under similar conditions, and the resulting microstructures were compared using transmission electron microscopy (TEM), electron diffraction, and X-ray diffraction. Following a single rolling pass of ∼40 pct reduction of a 2mm strip at 800 °C, three microstructural zones were identified throughout its thickness. The surface zone (of 0.1 to 0.4 mm in depth) within the steel comprised a uniform microstructure of ultrafine ferrite, while the equivalent zone of a Ni-30Fe alloy contained a network of dislocation cells, with an average diameter of 0.5 to 1.0 µm. The scale and distribution and, thus, nucleation density of the ferrite grains formed in the steel were consistent with the formation of individual ferrite nuclei on cell boundaries within the austenite. In the transition zone, 0.3 to 0.5 mm below the surface of the steel strip, discrete polygonal ferrite grains were observed to form in parallel, and closely spaced “rafts” traversing individual grains of austenite. Based on observations of the equivalent zone of the rolled Ni-30Fe alloy, the ferrite distribution could be correlated with planar defects in the form of intragranular microshear bands formed within the deformed austenite during rolling. Within the central zone of the steel strip, a bainitic microstructure, typical of that observed after conventional hot rolling of this steel, was observed following air cooling. In this region of the rolled Ni-30Fe alloy, a network of microbands was observed, typical of material deformed under plane-strain conditions.

Modeling the flow behavior, recrystallization, and crystallographic texture in hot-deformed Fe-30 Wt Pct Ni Austenite

The present work describes a hybrid modeling approach developed for predicting the flow behavior, recrystallization characteristics, and crystallographic texture evolution in a Fe-30 wt pct Ni austenitic model alloy subjected to hot plane strain compression. A series of compression tests were performed at temperatures between 850 °C and 1050 °C and strain rates between 0.1 and 10 s⁻¹. The evolution of grain structure, crystallographic texture, and dislocation substructure was characterized in detail for a deformation temperature of 950 °C and strain rates of 0.1 and 10 s⁻¹, using electron backscatter diffraction and transmission electron microscopy. The hybrid modeling method utilizes a combination of empirical, physically-based, and neuro-fuzzy models. The flow stress is described as a function of the applied variables of strain rate and temperature using an empirical model. The recrystallization behavior is predicted from the measured microstructural state variables of internal dislocation density, subgrain size, and misorientation between subgrains using a physically-based model. The texture evolution is modeled using artificial neural networks.

Modeling of the mechanical behavior of nanostructured HSLA steels

In the present paper the basic strengthening mechanisms operating in microstructures are discussed with respect to their application in submicron/nano materials. This analysis focuses on these strengthening mechanisms in bcc microstructures, where the effect of grain boundaries is very strong. An experimental study of the influence of the thermomechanical history on the microstructure and dislocation substructure was performed using two different grades of HSLA steels. As a result, a modified version of the Khan–Huang–Liang flow stress model (KHL) was developed and is discussed in the light of results from the present study. Comparison with experimental results showed significant diversity in the refinement and mechanical responses of each steel, due to different activity of strengthening mechanisms and microalloying elements in the microstructure evolution process. The effect of mechanical and microstructural inhomogeneity in severe plastic deformation (SPD) on the deformation induced grain refinement and mechanical properties was also considered.

The production of ultrafine ferrite during hot torsion testing of a 0.11 Wt Pct C steel

Ultrafine ferrite grain sizes were produced in a 0.11C-1.6Mn-0.2Si steel by torsion testing isothermally at 675 °C after air cooling from 1250 °C. The ferrite was observed to form intragranularly beyond a von Mises equivalent tensile strain of approximately 0.7 to 0.8 and the number fraction of intragranular ferrite grains continued to increase as the strain level increased. Ferrite nucleated to form parallel and closely spaced linear arrays or “rafts” of many discrete ultrafine ferrite grains. It is shown that ferrite nucleates during deformation on defects developed within the austenite parallel to the macroscopic shear direction (i.e., dynamic strain-induced transformation). A model austenitic Ni-30Fe alloy was used to study the substructure developed in the austenite under similar test conditions as that used to induce intragranular ferrite in the steel. It is shown that the most prevalent features developed during testing are microbands. It is proposed that high-energy jogged regions surrounding intersecting microbands provide potential sites for ferrite nucleation at lower strains, while at higher strains, the walls of the microbands may also act as nucleation sites.