Aromaticity on the fly: cyclic transition state stabilization at finite temperature.

We study the transition state of pericyclic reactions at elevated temperature with unbiased ab initio molecular dynamics. We find that the transition state of the intramolecular rearrangements for barbaralane and bullvalene remains aromatic at high temperature despite the significant thermal atomic motions. Structural, magnetic, and electronic properties of the dynamical transition state show the concertedness and aromatic character. Free-energy calculations also support the validity of the transition state theory for the present rearrangement reactions. The calculations demonstrate that cyclic delocalization represents a strong force to synchronize the thermal atomic motions even at high temperatures.

共代数中的互模拟证明方法及其应用

本论文主要研究共代数中的互模拟证明方法及其应用两个方面。 代数理论已被证实在计算机科学中具有广泛的应用，其对偶概念——共代数理论是近年来兴起的一个理论，它在描述无穷状态系统方面具有明显的优势。 因此，我们在本文中以共代数作为抽象的研究模型。 因为互模拟判定中的up-to方法能够非常有效地加速判定过程，我们首先将该方法从传统的集合论中 扩展到共代数理论。作为Sangiorgi的可靠函数的扩展，我们引入了一致函数。因此， 为了证明某个二元关系中的进程对都是互模拟等价的，只要证明该关系前进到其在某个一致函数作用下得到的新关系中即可。 另外，我们给出了span-互模拟和ref-互模拟之间的等价转换关系，并且，利用该结果证明了共代数中原有的up-to方法 都能被一致函数所覆盖。 一致函数是为单个函子$F$定义的。但是，当$F$是某种类型的多项式函子时，有可能存在一些 函数，它们与$F$的某些子函子一致却不与整个$F$一致。因此，我们将一致函数进一步扩展，定义 联合一致函数，它是那些只与某些子函子一致的函数在一定条件下的组合。联合一致函数使用起来和一致函数一样，能够用来产生 新的up-to证明方法。另外，我们也相应地给出了传统并发理论中的联合一致函数概念，并且利用它给出了 弱互模拟的up-to方法。 在抽象的共代数模型中给出一般化的up-to方法之后，本文继续研究其在具体的无穷状态系统，即 BPA系统上的应用。Caucal的self-互模拟理论在 BPA系统的互模拟判定算法中起着关键作用，而它恰恰 是运用up-to方法协助互模拟判定的一个典范。 因为一个BPA系统也是一个共代数，我们在共代数理论中利用一致函数证明了该理论。 同时，本文给出了一个tableau算法，用来判定包含normed 与unnormed BPA进程的全BPA系统的互模拟等价问题。该算法非常直接且易于理解。 利用该tableau算法，我们证明了Hans H\"{u}ttel 和 Colin Stirling 为normed BPA进程设计的等式理论对于全BPA系统同样是可靠的与完备的。

Parallel mesh partitioning on distributed memory systems

The problem of deriving parallel mesh partitioning algorithms for mapping unstructured meshes to parallel computers is discussed in this chapter. In itself this raises a paradox - we seek to find a high quality partition of the mesh, but to compute it in parallel we require a partition of the mesh. In fact, we overcome this difficulty by deriving an optimisation strategy which can find a high quality partition even if the quality of the initial partition is very poor and then use a crude distribution scheme for the initial partition. The basis of this strategy is to use a multilevel approach combined with local refinement algorithms. Three such refinement algorithms are outlined and some example results presented which show that they can produce very high global quality partitions, very rapidly. The results are also compared with a similar multilevel serial partitioner and shown to be almost identical in quality. Finally we consider the impact of the initial partition on the results and demonstrate that the final partition quality is, modulo a certain amount of noise, independent of the initial partition.

Dynamic mesh partitioning and load-balancing for parallel computational mechanics codes

In this Chapter we discuss the load-balancing issues arising in parallel mesh based computational mechanics codes for which the processor loading changes during the run. We briefly touch on geometric repartitioning ideas and then focus on different ways of using a graph both to solve the load-balancing problem and the optimisation problem, both locally and globally. We also briefly discuss whether repartitioning is always valid. Sample illustrative results are presented and we conclude that repartitioning is an attractive option if the load changes are not too dramatic and that there is a certain trade-off between partition quality and volume of data that the underlying application needs to migrate.

Identifying the damage mechanisms in paper using the acoustic emission monitoring technique

This paper investigates the use of the acoustic emission (AE) monitoring technique for use in identifying the damage mechanisms present in paper associated with its production process. The microscopic structure of paper consists of a random mesh of paper fibres connected by hydrogen bonds. This implies the existence of two damage mechanisms, the failure of a fibre-fibre bond and the failure of a fibre. This paper describes a hybrid mathematical model which couples the mechanics of the mass-spring model to the acoustic wave propagation model for use in generating the acoustic signal emitted by complex structures of paper fibres under strain. The derivation of the mass-spring model can be found in [1,2], with details of the acoustic wave equation found in [3,4]. The numerical implementation of the vibro-acoustic model is discussed in detail with particular emphasis on the damping present in the numerical model. The hybrid model uses an implicit solver which intrinsically introduces artificial damping to the solution. The artificial damping is shown to affect the frequency response of the mass-spring model, therefore certain restrictions on the simulation time step must be enforced so that the model produces physically accurate results. The hybrid mathematical model is used to simulate small fibre networks to provide information on the acoustic response of each damage mechanism. The simulated AEs are then analysed using a continuous wavelet transform (CWT), described in [5], which provides a two dimensional time-frequency representation of the signal. The AEs from the two damage mechanisms show different characteristics in the CWT so that it is possible to define a fibre-fibre bond failure by the criteria listed below. The dominant frequency components of the AE must be at approximately 250 kHz or 750 kHz. The strongest frequency component may be at either approximately 250 kHz or 750 kHz. The duration of the frequency component at approximately 250 kHz is longer than that of the frequency component at approximately 750 kHz. Similarly, the criteria for identifying a fibre failure are given below. The dominant frequency component of the AE must be greater than 800 kHz. The duration of the dominant frequency component must be less than 5.00E-06 seconds. The dominant frequency component must be present at the front of the AE. Essentially, the failure of a fibre-fibre bond produces a low frequency wave and the failure of a fibre produces a high frequency pulse. Using this theoretical criteria, it is now possible to train an intelligent classifier such as the Self-Organising Map (SOM) [6] using the experimental data. First certain features must be extracted from the CWTs of the AEs for use in training the SOM. For this work, each CWT is divided into 200 windows of 5E-06s in duration covering a 100 kHz frequency range. The power ratio for each windows is then calculated and used as a feature. Having extracted the features from the AEs, the SOM can now be trained, but care is required so that the both damage mechanisms are adequately represented in the training set. This is an issue with paper as the failure of the fibre-fibre bonds is the prevalent damage mechanism. Once a suitable training set is found, the SOM can be trained and its performance analysed. For the SOM described in this work, there is a good chance that it will correctly classify the experimental AEs.

JOSTLE: multilevel graph partitioning software: an overview

In this chapter we look at JOSTLE, the multilevel graph-partitioning software package, and highlight some of the key research issues that it addresses. We first outline the core algorithms and place it in the context of the multilevel refinement paradigm. We then look at issues relating to its use as a tool for parallel processing and, in particular, partitioning in parallel. Since its first release in 1995, JOSTLE has been used for many mesh-based parallel scientific computing applications and so we also outline some enhancements such as multiphase mesh-partitioning, heterogeneous mapping and partitioning to optimise subdomain shape

Auditory false perceptions are mediated by psychosis risk factors

Introduction. Auditory hallucinations exist in psychotic disorders as well as the general population. Proneness to hallucinations, as measured by positive schizotypy, predicts false perceptions during an auditory signal detection task (Barkus, Stirling, Hopkins, McKie, & Lewis, 2007). Our aim was to replicate this result and extend it by examining effects of age and sex, both important demographic predictors of psychosis.

Method. A sample of 76 healthy volunteers split into 15-17 years (n = 46) and 19 years plus (n = 30) underwent a signal detection task designed to detect propensity towards false perceptions under ambiguous auditory conditions. Scores on the Unusual Experiences subscale (UE) of the O-LIFE schizotypy scale, IQ, and a measure of working memory were also assessed.

Results. We replicated our initial finding (Barkus et al., 2007): High scores on positive schizotypy were associated with false perceptions. Younger participants who scored highly on positive schizotypy reported significantly more false perceptions compared to other groups (p = .04). Older participants who had had an imaginary friend reported more false perceptions during the signal detection task (p <. 01).

Conclusions. Younger participants seem most vulnerable to the effects of positive schizotypal traits in terms of a signal detection deficit that underlies auditory hallucinations. Schizotypy may have greatest impact closer to the risk period for development of psychotic disorders.

Genuine savings and future well-being in Germany, 1850-2000

Genuine Savings (GS), also known as ‘net adjusted savings’, is a composite indicator of the sustainability of economic development. Genuine Savings reflects year-on-year changes in the total wealth or capital of a country, including net investment in produced capita, investment in human capital, depletion of natural resources, and damage caused by pollution. A negative Genuine Savings rate suggests that the stock of national wealth is declining and that future utility must be less than current utility, indicating that economic development is non-sustainable (Hamilton and Clemens, 1999). We make use of data over a 150 year period to examine the relationship between Genuine Savings and a number of indicators of well-being over time, and compare the relative changes in human, produced, and components of natural capital over the period. Overall, we find that the magnitude of genuine savings is positively related to changes in future consumption, with some evidence of a cointegrating relationship. However, the relationships between genuine savings and infant mortality or average heights are less clear.

Empirical testing of genuine savings as an indicator of weak sustainability: a three-country analysis of long run trends

Genuine Savings has emerged as a widely-used indicator of sustainable development. In this paper, we use long-term data stretching back to 1870 to undertake empirical tests of the relationship between Genuine Savings (GS) and future well-being for three countries: Britain, the USA and Germany. Our tests are based on an underlying theoretical relationship between GS and changes in the present value of future consumption. Based on both single country and panel results, we find evidence supporting the existence of a cointegrating (long run equilibrium) relationship between GS and future well-being, and fail to reject the basic theoretical result on the relationship between these two macroeconomic variables. This provides some support for the GS measure of weak sustainability. We also show the effects of modelling shocks, such as World War Two and the Great Depression.

Research-informed design, management and maintenance of infrastructure slopes: development of a multi-scalar approach

The UK’s transport infrastructure is one of the most heavily used in the world. The performance of these networks is critically dependent on the performance of cutting and embankment slopes which make up £20B of the £60B asset value of major highway infrastructure alone. The rail network in particular is also one of the oldest in the world: many of these slopes are suffering high incidents of instability (increasing with time). This paper describes the development of a fundamental understanding of earthwork material and system behaviour, through the systematic integration of research across a range of spatial and temporal scales. Spatially these range from microscopic studies of soil fabric, through elemental materials behaviour to whole slope modelling and monitoring and scaling up to transport networks. Temporally, historical and current weather event sequences are being used to understand and model soil deterioration processes, and climate change scenarios to examine their potential effects on slope performance in futures up to and including the 2080s. The outputs of this research are being mapped onto the different spatial and temporal scales of infrastructure slope asset management to inform the design of new slopes through to changing the way in which investment is made into aging assets. The aim ultimately is to help create a more reliable, cost effective, safer and more resilient transport system.

Introduced taxa in disturbed ecosystems

In the literature, introduced taxa are assumed to be present, more abundant, and occupy greater physical space in portions of ecosystems disturbed by human activity. This study tested this principle in two sites, Short Hills provincial Park ("SHU) and Backus Woods ("B~l"). spatial distribution of introduced taxa of vegetation, isopods, and earthworms was determined with the runs test along 300m transects encompassing gradients of anthropogenic disturbance severity. The hypothesis was that introduced taxa would be aggregated along these transects; the null hypothesis was that they would not be aggregated. The null hypothesis was rejected for the introduced taxa as a unit, and vegetation and earthworms individually. Introduced taxa were aggregated along 53.33% (N~30) and 57.14% (N~21) of the transects in SH and BW (respectively). Introduced vegetation (90.00%, N~10 and 100.00%, N~7) and earthworms (50.00%, N~10 and 50.00%, N~8) were also significantly aggregated within the sites. Introduced isopods, however, were not significantly aggregated at either place (20. 00%, N-=10 and 16. 67%, ~J~6). This study demonstrated that introduced taxa are aggregated within ecosystems disturbed by human activity. However, since introduced isopods were not significantly aggregated it was also shown that taxa respond differently.