Combined molecular mechanics, molecular dynamics and quantum mechanical study of (+)-multifidene structure and conformation

Molecular mechanics, molecular dynamics and quantum mechanical tools have been used to explore the conformational space of (+)(3S,4S)-multifidene bioactive compounds. All the computations have been performed in the absence and presence of the solvent, simulated by the explicit introduction of a number of water molecules or by the polarized continuum model (PCM). Three conformational minima, both in vacuo and in water (simulated by PCM tool), have been confirmed at ab initio level of theory (B3LYP and MP2). All minima lie in a very narrow range of energy, and the interconversion between them is possible with a small amount of energy expense.     

工程监理博弈行为分析与对策研究

工程建设监理制度对提高工程项目的质量。促进建筑业的健康发展发挥了重要的作用。但与发达国家相比。我国工程建设监理制度仍不够完善。从博弈论的观点出发。分别建立了监理单位和承包商之间的两方博弈模型以及业主、监理单位和承包商之间的三方博弈模型。并在分析模型均衡解的基础上，得到了完善工程建设监理制度。提高工程项目质量的政策建议。     

陕西省的地震危险趋势估计

本文应用计算某一地震带(区)上地震复发周期的公式;T_m=m×10~(bm-a)以及灰色系统理论的动态模型对陕西地区进行了地震危险趋势估计。     

防灾工程动态投资决策方法初探

本文提出了防灾工程的抗力、灾损度和灾害的灾度、灾害势以及动态决策准则等概念,基于现代控制理论,初步建立了防灾工程动态投资决策的一般方法,并对其进行了理论分析和研究。这里的决策包括防灾工程的初始投资(或设防水平)决策及其防灾规划期(或寿命期)内的防灾减灾维护投资(或维护水平)决策.文中还给出了算例,对上述方法进行了应用。算例结果表明,本文提出的防灾工程动态投资决策方法具有比较显著的经济效益。     

The application of the psychological contract to workplace safety

INTRODUCTION: Psychological contracts of safety are conceptualized as the beliefs of individuals about reciprocal safety obligations inferred from implicit or explicit promises. Although the literature on psychological contracts is growing, the existence of psychological contracts in relation to safety has not been established. The research sought to identify psychological contracts in the conversations of employees about safety, by demonstrating reciprocity in relation to employer and employee safety obligations. The identified safety obligations were used to develop a measure of psychological contracts of safety. METHOD: The participants were 131 employees attending safety training sessions in retail and manufacturing organizations. Non-participant observation was used to collect the data during safety training sessions. Content analysis was used to analyze the data. Categories for coding were established through identification of language markers that demonstrated contingencies or other implied obligations. RESULTS: Direct evidence of reciprocity between employer safety obligations and employee safety obligations was found in statements from the participants demonstrating psychological contracts. A comprehensive list of perceived employer and employee safety obligations was compiled and developed into a measure of psychological contracts of safety. A small sample of 33 safety personnel was used to validate the safety obligations. CONCLUSIONS AND IMPACT ON INDUSTRY: Implications of these findings for safety and psychological contract research are discussed.     

Trespassing on the tracks: a review of railway pedestrian safety research

INTRODUCTION: Train-pedestrian collisions have been shown to be the leading cause of fatality in train-related accidents worldwide, yet there is remarkably little research in this area. METHOD: In this paper, the major types of railway transportation accident research are briefly highlighted to indicate the general context of research concerning train-pedestrian collisions, which are then reviewed. Themes emerging from the diverse research are identified, the various strategies that have been proposed for prevention of railway pedestrian accidents are discussed, and the empirical evidence for their efficacy examined in the light of the much more extensive literature on road pedestrian accidents. Finally, it is proposed that application of current theory in behavioral and cognitive psychology may usefully inform future research in transportation safety.     

清洁生产理论基础

重点分析了清洁生产的物流基础、价值基础、经济基础,并与末端治理对比,从而论证了清洁生产是实现经济效益和环境效益的最佳模式,是实现可持续发展的必然选择。     

How do transformational leaders foster positive employee outcomes? A self‐determination‐based analysis of employees' needs as mediating links

Although followers' needs are a central aspect of transformational leadership theory, little is known about their role as mediating mechanisms for this leadership style. The present research thus seeks to integrate and extend theorizing on transformational leadership and self‐determination. In particular, we propose that the satisfaction of followers' basic needs (autonomy, competence, and relatedness) mediates the relationship between transformational leadership and employee outcomes (job satisfaction, self‐efficacy, and commitment to the leader). We tested this model in two studies involving employees from a broad spectrum of organizations in Germany (N = 410) and in Switzerland (N = 442). Results revealed largely consistent patterns across both studies. The need for competence fulfillment solely mediated the link between transformational leadership and occupational self‐efficacy; the need for relatedness fulfillment solely mediated the link between transformational leadership and commitment to the leader. The mediating pattern for the link between transformational leadership and job satisfaction varied slightly across studies. In Study 1, only the need for autonomy fulfillment was a significant mediator, whereas in Study 2, all three needs mediated this relationship. Taken together, our study integrates theorizing on transformational leadership and self‐determination by corroborating that need fulfillment indeed is a central mechanism behind transformational leadership. Copyright © 2012 John Wiley & Sons, Ltd.     

Prediction of minimum ignition energy of aerosols using flame kernel modeling combined with flame front propagation theory

Flammable aerosols have created many fire and explosion hazards in the process industry, but the flammability of aerosols has not been fully understood. The minimum ignition energy has been widely used as an indicator for flammability of combustible mixtures, but the amount of experimental data on the minimum ignition energy of aerosols is very limited. In this work, the minimum ignition energy of tetralin aerosols is predicted using an integrated model. The model applies the flame front propagation theory in aerosol systems to the growth of the flame kernel, which was created during the spark discharge in the ignition process. The aerosol minimum ignition energy was defined as the minimum level of energy in the initial flame kernel to maintain the kernel temperature above the minimum ignition temperature of 1073 K specific for tetralin aerosols during the kernel growth. The minimum ignition energy obtained in the model is influenced by the fuel-air equivalence ratio and the size of the aerosol droplets. For tetralin aerosols of 40 μm diameter, E_min decreases significantly from 0.32 mJ to 4.3 × 10 e⁻³ mJ when the equivalence ratio rises from 0.57 to 1.0. For tetralin aerosols of 0.57 equivalence ratio, E_min increases from as 0.09 mJ to 0.32 mJ when the droplet diameter rises from 10 μm to 60 μm. The trends are in agreement with previous experimental observations. The method used in current work has the potential to prediction of the minimum ignition energy of aerosol.     

基于证据理论的煤矿瓦斯涌出组合预测

为提高煤矿瓦斯涌出量预测的准确度,引入证据理论组合预测方法。根据瓦斯涌出量及其主要影响因素间的实验数据,采用3个不同的粒子群神经网络模型对涌出量进行初步预测。并由BP、RBF网络对预测误差及预测点的影响因素进行分析建模,以获取每个模型的可信度。再利用证据理论对其进行合成,确定组合模型的权值,最终实现对瓦斯涌出量的组合预测。实例结果表明,该组合预测方法的平均绝对误差、均方误差分别为18.5%、5.8%,均小于神经网络组合法及等权平均法的相应预测误差,适用于煤矿瓦斯涌出量预测。