Numerical analysis of shape transition in graphene nanoribbons

Graphene nanoribbon (GNR) with free edges can exhibit non-flat morphologies due to pre-existing edge stress. Using molecular dynamics (MD) simulations, we investigate the free-edge effect on the shape transition in GNRs with different edge types, including regular (armchair and zigzag), armchair terminated with hydrogen and reconstructed armchair. The results show that initial edge stress and energy are dependent on the edge configurations. It is confirmed that pre-strain on the free edges is a possible way to limit the random shape transition of GNRs. In addition, the influence of surface attachment on the shape transition is also investigated in this work. It is found that surface attachment can lead to periodic ripples in GNRs, dependent on the initial edge configurations.

Development of optimal designs of insulated rail joints

Proper functioning of Insulated Rail Joints (IRJs) is essential for the safe operation of the railway signalling systems and broken rail identification circuitries. The Conventional IRJ (CIRJ) resembles structural butt joints consisting of two pieces of rails connected together through two joint bars on either side of their web and the assembly is held together through pre-tensioned bolts. As the IRJs should maintain electrical insulation between the two rails, a gap between the rail ends must be retained at all times and all metal contacting surfaces should be electrically isolated from each other using non-conductive material. At the gap, the rail ends lose longitudinal continuity and hence the vertical sections of the rail ends are often severely damaged, especially at the railhead, due to the passage of wheels compared to other continuously welded rail sections. Fundamentally, the reason for the severe damage can be related to the singularities of the wheel-rail contact pressure and the railhead stress. No new generation designs that have emerged in the market to date have focussed on this fundamental; they only have provided attention to either the higher strength materials or the thickness of the sections of various components of the IRJs. In this thesis a novel method of shape optimisation of the railhead is developed to eliminate the pressure and stress singularities through changes to the original sharp corner shaped railhead into an arc profile in the longitudinal direction. The optimal shape of the longitudinal railhead profile has been determined using three nongradient methods in search of accuracy and efficiency: (1) Grid Search Method; (2) Genetic Algorithm Method and (3) Hybrid Genetic Algorithm Method. All these methods have been coupled with a parametric finite element formulation for the evaluation of the objective function for each iteration or generation depending on the search algorithm employed. The optimal shape derived from these optimisation methods is termed as Stress Minimised Railhead (SMRH) in this thesis. This optimal SMRH design has exhibited significantly reduced stress concentration that remains well below the yield strength of the head hardened rail steels and has shifted the stress concentration location away from the critical zone of the railhead end. The reduction in the magnitude and the relocation of the stress concentration in the SMRH design has been validated through a full scale wheel – railhead interaction test rig; Railhead strains under the loaded wheels have been recorded using a non-contact digital image correlation method. Experimental study has confirmed the accuracy of the numerical predications. Although the SMRH shaped IRJs eliminate stress singularities, they can still fail due to joint bar or bolt hole cracking; therefore, another conceptual design, termed as Embedded IRJ (EIRJ) in this thesis, with no joint bars and pre-tensioned bolts has been developed using a multi-objective optimisation formulation based on the coupled genetic algorithm – parametric finite element method. To achieve the required structural stiffness for the safe passage of the loaded wheels, the rails were embedded into the concrete of the post tensioned sleepers; the optimal solutions for the design of the EIRJ is shown to simplify the design through the elimination of the complex interactions and failure modes of the various structural components of the CIRJ. The practical applicability of the optimal shapes SMRH and EIRJ is demonstrated through two illustrative examples, termed as improved designs (IMD1 & IMD2) in this thesis; IMD1 is a combination of the CIRJ and the SMRH designs, whilst IMD2 is a combination of the EIRJ and SMRH designs. These two improved designs have been simulated for two key operating (speed and wagon load) and design (wheel diameter) parameters that affect the wheel-rail contact; the effect of these parameters has been found to be negligible to the performance of the two improved designs and the improved designs are in turn found far superior to the current designs of the CIRJs in terms of stress singularities and deformation under the passage of the loaded wheels. Therefore, these improved designs are expected to provide longer service life in relation to the CIRJs.

Experimental studies on the performance of rail joints with modified wheel/railhead contact

Rail joints are provided with a gap to account for thermal movement and to maintain electrical insulation for the control of signals and/or broken rail detection circuits. The gap in the rail joint is regarded as a source of significant problems for the rail industry since it leads to a very short rail service life compared with other track components due to the various, and difficult to predict, failure modes – thus increasing the risk for train operations. Many attempts to improve the life of rail joints have led to a large number of patents around the world; notable attempts include strengthening through larger-sized joint bars, an increased number of bolts and the use of high yield materials. Unfortunately, no design to date has shown the ability to prolong the life of the rail joints to values close to those for continuously welded rail (CWR). This paper reports the results of a fundamental study that has revealed that the wheel contact at the free edge of the railhead is a major problem since it generates a singularity in the contact pressure and railhead stresses. A design was therefore developed using an optimisation framework that prevents wheel contact at the railhead edge. Finite element modelling of the design has shown that the contact pressure and railhead stress singularities are eliminated, thus increasing the potential to work as effectively as a CWR that does not have a geometric gap. An experimental validation of the finite element results is presented through an innovative non-contact measurement of strains. Some practical issues related to grinding rails to the optimal design are also discussed.

Characterization of a Laser-Discrete Quenched Steel Substrate/Chromium System by Dissolving Coatings

A laser-discrete quenched steel (LDQS) substrate/as-deposited chromium (top high-contraction (HC) and underlying low-contraction (LC) chromium) system was investigated by dissolving coatings in order to reveal the mechanism that the service life of the coated parts is largely improved using the hybrid technique of laser pre-quenching plus chromium post-depositing. It was found that the surface characteristics of the substrate, LC and HC chromium layer can be simultaneously revealed owing to the dissolution edge effect of chromium coatings. Moreover, the periodical gradient morphologies of the LDQS substrate are clearly shown: the surfaces of laser transformation-hardened regions are rather smooth; a lot of fine micro-holes exist in the transition zones; there are many micro-dimples in the original substrate. Furthermore, the novel method of dissolving coatings with sharp interfaces may be used to reveal the structural features of a substrate/coating system, explore the effect of the substrate on the initial microstructure and morphologies of coatings, and check the quality of the coated-parts.

High efficiency operation of butt joint line-defect-waveguide microlaser in two-dimensional photonic crystal slab

Butt joint line-defect-waveguide microlasers are demonstrated on photonic crystal slabs with airholes in a triangular lattice. Such microlaser is designed to increase the output power from the waveguide edge directly. The output power is remarkably enhanced to 214 times higher by introducing chirped structure in the output waveguide. The lasing mode operates in the linear dispersion region of the output waveguide so that the absorption loss due to the band-edge effect is reduced. The laser resonance is illustrated theoretically using the finite difference time domain method. A practical high power efficiency of 20% is obtained in this microlaser. (C) 2008 American Institute of Physics.

岷江上游农林景观边界生态效应分析

景观边界的研究是现代景观生态学研究的重要组成部分，也是国内外研究的热点问题。本文选取崛江上游不同类型的景观边界为研究对一象，根据遥感影像解译和野外实际调查，在研究区内的茂县和理县选取4种景观边界类型共7个样地，以农林景观边界生态过程为切入点，运用移动窗口法和统计分析等对垂直于边界方向的土壤水分、土壤养分和植物多样性进行研究，并探索不同因子的影响域以及土壤水分、养分和植物多样性的藕合关系。通过揭示斑块尺度上林地和农田相互作用的强度和范围，刻画农林复合景观的生态环境效应，从而为更大尺度上农林景观的区域环境效应提供科学依据。主要结论如下：（l）景观边界土壤水分变化规律：干旱河谷区土壤水分含量较低，林地一边界，花椒地土壤水分含量基本呈"V'字型变化，而在边界两侧景观的内部呈"W"型波动；日内水分含量从9时-12时-15时依次递减，日间变化干早时不明显，雨后逐曰递减，而年内水分含量变化可以分为上升期，高峰期和消退期；（2）景观边界土壤养分变化规律：从农田一边界一林地只有土壤有机质和全氮含量有明显变化，其它各因子没有明显变化；除全钾、pH值和砾石含量随海拔高度的增加而降低外，土壤全氮、全磷、速效磷、有机质含量随海拔高度的增加而增加；（3）景观边界植物多样性变化规律：各样地乔木树种较为单一，物种丰度主要由灌木和草本的物种数量决定的，各样地草本物种多达60％-80％；边界类型不同所分布的主要植物种类也不同，同一边界类型主要植物种类也有很大差异；（4）景观边界各因子的祸合关系：边界类型不同，多样性指数与土壤因子的锅合关系也不同，对多样性指数影响较大的因子有速效磷、pH、土壤水分和砾石含量；（5）景观边界影响域的定量判定：边界对土壤水分的影响范围随季节变化呈动态变化，干旱条件下约从花椒地6m到林地2m，雨季约从花椒地12m到林地Zm；边界对单一土壤因子有机质的影响域约从林地1.5m-10m，其它单一因子的影响域难以确定，边界对土壤因子综合效应的影响域约从林地2.5m-10m；边界对植物多样性的影响域在林地约为4m-26m，农田约为10m-31m。本研究突破了以往景观生态学"基质一斑块一廊道，，的传统模式，具有创新性。同时，对氓江上游地区农林景观格局优化、改善生态环境具有重要的现实意义。

生态边缘效应与生态平衡变化方向

Human activities produce inany ecosystems which form new edges with original ones.On the other hand, the edge effects also change the quality of ecosystems. The new edge effects will show positive or negative ecological effect on the original ecosystems, which is named as edge effect directivity.Therefoe that human activities can affect the change directions of ecosystem quality with edge effects. It is important to study to the edge effect and the change direction of ecosystem balance,so as to regulate and control the ecosystems wisely.

黄海海域前新生代残留盆地综合地质地球物理研究

China’s annual oil import volume has been increasing in recent years, but the oil price in the international market fluctuates and poses a severe threat to China’s economic development and national security. Therefore, it is of great importance to study the gas and oil exploration of Pre-Cenozoic Residual Basins in Yellow Sea. Yellow Sea has widespread and thick Mesozoic and Paleozoic strata that contain multilayer source rock. Hence, Yellow Sea Mesozoic and Paleozoic strata have good conditions of forming Pre-Cenozoic hydrocarbon reservoirs. Pre-Cenozoic Residual Basins are usually buried deep and then transformed many times in its long evolutional history. These characteristics make it difficult to apply a single method in exploring Pre-Cenozoic Residual Basins. On the other hand, it is highly effective to solve key problems of gas and oil exploration of Pre-Cenozoic Residual Basins in Yellow Sea by using integrated geological and geophysical methods which make full use of the advantages of various exploring techniques. Based on the principle of “the region controls the local; the deep restricts the shallow,” this study focuses on Pre-Cenozoic Residual Basins in Yellow Sea to describe the structure frame of its distribution, with gravity, magnetic, seismic, drill-hole and geological data and previous research findings. In addition, the distribution characteristics of Pre-Cenozoic Residual Basins in Yellow Sea are also analyzed. This paper explores the characteristics of error between gravity forward with constant density and gravity forward with variable density through the study on 2-D and 3-D gravity forward in frequency domain. The result shows that there is a linear relationship between error and depth of 2-D geological model but there is a nonlinear relationship between error and depth of 3-D geological model. The error can be removed according to its linear characteristics or statistical nature of nonlinear characteristics. There is also error between gravity inversion with constant density and gravity inversion with variable density due to variable density and edge-effect. Since there are not noticeable rules between the error and the two causes as variable density and edge-effect, this study adopts gravity inversion with variable density and methods to eliminate the edge-effect in basement inversion to improve inversion accuracy. Based on the study on the rock physical properties and strata distribution of Yellow Sea and adjacent regions, this study finds that there is a big density contrast between Cretaceous-Jurassic strata and their substratum. The magnetic basement of south Yellow Sea is regarded as top of Archeozoic-Proterozoic early strata, and there are double magnetic basements in north Yellow Sea. Gravity and magnetic data are used to inverse the gravity basement and magnetic basement of Yellow Sea, with seismic and drill-hole data as constrains. According to data of gravity and magnetic basement distribution, the depth of Cenozoic strata and previous research findings, this paper calculates the thickness of the Mesozoic and Pre-Mesozoic Residual Basins, draws the distribution outline of Pre-Cenozoic Residual Basins in Yellow Sea, and analyzes its macro-distribution characteristics. Gravity inversion is applied on a typical geological profile in Yellow Sea to analyze the characteristics of its fractures and magnetic basements. The characteristics of Pre-Cenozoic Residual Basins distribution outline in Yellow Sea and the fractures and magnetic basements of its typical profile shown by profile inversion provides new geophysical evidence for these structure views such as “the South Yellow Sea and the North Yellow Sea belong to different structural units” and “Sino-Korea and Yangtze blocks combine along Yellow Sea East Fractured Zone in Yellow Sea”.

Assessing the Reproducibility of Clustering of Molecular Dynamics Conformations on Self-Organizing Maps

The goal of most clustering algorithms is to find the optimal number of clusters (i.e. fewest number of clusters). However, analysis of molecular conformations of biological macromolecules obtained from computer simulations may benefit from a larger array of clusters. The Self-Organizing Map (SOM) clustering method has the advantage of generating large numbers of clusters, but often gives ambiguous results. In this work, SOMs have been shown to be reproducible when the same conformational dataset is independently clustered multiple times (~100), with the help of the Cramérs V-index (C_v). The ability of C_v to determine which SOMs are reproduced is generalizable across different SOM source codes. The conformational ensembles produced from MD (molecular dynamics) and REMD (replica exchange molecular dynamics) simulations of the penta peptide Met-enkephalin (MET) and the 34 amino acid protein human Parathyroid Hormone (hPTH) were used to evaluate SOM reproducibility. The training length for the SOM has a huge impact on the reproducibility. Analysis of MET conformational data definitively determined that toroidal SOMs cluster data better than bordered maps due to the fact that toroidal maps do not have an edge effect. For the source code from MATLAB, it was determined that the learning rate function should be LINEAR with an initial learning rate factor of 0.05 and the SOM should be trained by a sequential algorithm. The trained SOMs can be used as a supervised classification for another dataset. The toroidal 10×10 hexagonal SOMs produced from the MATLAB program for hPTH conformational data produced three sets of reproducible clusters (27%, 15%, and 13% of 100 independent runs) which find similar partitionings to those of smaller 6×6 SOMs. The χ^2 values produced as part of the C_v calculation were used to locate clusters with identical conformational memberships on independently trained SOMs, even those with different dimensions. The χ^2 values could relate the different SOM partitionings to each other.

Impacts des emprises de lignes électriques sur la végétation des tourbières

Les infrastructures linéaires sont reconnues pour faciliter la dispersion de plantes indésirables dans leur emprise et les habitats adjacents. Toutefois, les impacts des emprises de lignes électriques ont été peu étudiés, particulièrement en milieux humides. Cette étude a examiné la végétation des emprises de lignes électriques et de leurs habitats adjacents dans 23 tourbières ombrotrophes (bogs) et 11 minérotrophes (fens). Dans les fens, la dispersion des espèces indésirables est facilitée le long des emprises et certaines espèces peuvent se propager à plus de 43 m dans les habitats adjacents. Au contraire, ces infrastructures ne semblent pas favoriser la dispersion des espèces indésirables dans les bogs puisque leur présence était limitée à la marge des sites et était négligeable dans les habitats tourbeux adjacents. Finalement, les caractéristiques intrinsèques des tourbières, telles leur degré de minérotrophie (bog ou fen) et leur structure végétale (tourbière ouverte, semi-forestière ou forestière) semblent grandement influencer l’envahissement.

Platanthera blephariglottis : une espèce indicatrice de l’intégrité écologique des tourbières ombrotrophes au Québec

Ce mémoire visait à déterminer si la platanthère à gorge frangée (Platanthera blephariglottis var. blephariglottis), une orchidée, est une espèce indicatrice de l’intégrité écologique des tourbières ombrotrophes. Les indicateurs d’intégrité écologique sont des outils indispensables pour évaluer efficacement les composantes d’un écosystème. Les résultats indiquent que l’abondance de la platanthère est fortement liée à l’indice de qualité floristique (FQAI). Le FQAI est aussi un excellent prédicateur de la présence de l’espèce, avec un taux de succès à 87%. D’autre part, l’abondance de l’orchidée est négativement affectée par les activités anthropiques et la matrice environnante. D’un point de vue descriptif, les habitats renfermant une grande abondance d’orchidées sont caractérisés par une faible microtopographie de surface et un recouvrement important de bryophytes et d’éricacées de petite taille. Globalement, ce mémoire a montré que la platanthère renferme un potentiel pour être indicatrice de l’intégrité écologique des tourbières ombrotrophes au Québec.

Understanding the spatial mass transfer behaviour of a pulsating jet HMV system: vortex generation and characterisation

The flow patterns generated by a pulsating jet used to study hydrodynamic modulated voltammetry (HMV) are investigated. It is shown that the pronounced edge effect reported previously is the result of the generation of a vortex ring from the pulsating jet. This vortex behaviour of the pulsating jet system is imaged using a number of visualisation techniques. These include a dye system and an electrochemically generated bubble stream. In each case a toroidal vortex ring was observed. Image analysis revealed that the velocity of this motion was of the order of 250 mm s−1 with a corresponding Reynolds number of the order of 1200. This motion, in conjunction with the electrode structure, is used to explain the strong ‘ring and halo’ features detected by electrochemical mapping of the system reported previously.

Desenvolvimento de um sistema de nitretação por plasma em fonte pulsada e sua influencia sobre a nitretação do titânio

The pulsed plasma nitriding is a solution currently used in the metallurgical industry to resolve problems earlier in the processing of parts by using plasma DC voltage. These problems consisted mainly of edge effect and opening arches caused due to non-uniformity of electric fields on uneven surfaces. By varying the pulse width can reduce these effects. However, variations in pulse width can drastically affect the population of the plasma species and hence the final microstructure of the nitrided layer. In literature, little is known about the effect of process parameters on the properties of the plasma species and, consequently, the surface properties. We have developed a system of nitriding with pulsed source with fixed period of 800  pulse width is variable. Examined the variation of these parameters on the properties of nitrided surface when keeping constant temperature, gas composition, flow, pressure and power. It was found that the values of width and pulse repetition time of considerable influence in the intensities of the species present in plasma. Moreover, we observed the existence of the edge effect for some values of pulse widths, as well as changes in surface roughness and hardness