Molecular modeling in environmental science∗

Quantum mechanic computer models are often used in chemistry to predict properties of molecules and to simulate reaction pathways. Such models calculate bond lengths, bond angles, dihedral angles, the energy of the molecular‐orbitals (MO's), the dipole moment, the ionisation potential, and the heat of formation. These results lead to detailed information on electronic structures like bond orders, electronic charges and levels of frontier orbitals (HOMO, LUMO).

It is possible to calculate properties of ground state molecules as well as ionic and radicalic structures, or reaction intermediates and other compounds with very short lifetimes.

From the exact knowledge of electronic structure, frontier orbitals, and reaction intermediates it is possible to predict stability of chemicals in the environment but also of fictive chemicals, which are not yet synthesized. Some authors have shown that there are correlations between electronic structure and toxicity.

The most interesting models for environmental chemistry are semiempirical models, such as MINDO, MNDO or MOPAC. Theses programs are able to handle molecules with 30 and more heavy atoms (all elements without hydrogen), and it is possible to install them on main frame computers (CPU‐time several minutes to hours) and on personal computers, with coprocessors (CPU‐time several hours to a few days).

Normally the molecule is read in from a Z‐matrix (a matrix of polar coordinates of atoms connected in the molecule) and with symmetry data. Furthermore, programs are available which create a Z‐matrix from the molecular structure plotted on the screen with a mouse.     

Management and exploitation dynamics of small-scale fisheries in the Bay of Biafra: An integrative analysis of purse seine fishing activity

For many decades, fisheries research has focused on stock assessment and the impact of the fishery effort on resources. Although this knowledge remains necessary, a more integrated analysis of the joint dynamics of resource and operational activities is needed to provide more useful advice for the management of fishery systems. Since 1994 a new approach to fishery science has been carried out for Cameroonian small-scale fisheries, the aim being the incorporation into fishery science of research on fishery management, fishing processes and fishermen's behaviour. This paper presents a more systemic data approach which combines biological parameters and operational factor analyses with the goal of sustainable development. From two years of data collected on the purse seine fishing units operating in the Bay of Biafra (2002 and 2003), a set of three correspondence analyses is applied: (1) to the length frequency distribution of Ethmalosa fimbriata, (2) to the number of visits per fishing ground, and (3) to the species appearance frequency in the landings. These three analyses were plotted per month-year period. The results are presented in the form of an annual exploitation cycle, linking fishing grounds, the main species caught, and corresponding fishing period.     

危险化学品泄漏事故处置

为了降低危险化学品泄漏事故造成的损失和危害,本文系统介绍了危险化学品泄漏事故的应急处置措施,并根据泄漏物质的危险特性,分八大类介绍了不同物质的最简便、有效的泄漏处置方法.     

Proactive socialization behavior in China: The mediating role of perceived insider status and the moderating role of supervisors' traditionality

This paper identified the dimensions of proactive socialization behavior among Chinese employees. We examined the mediating effects of perceived insider status on the relationships between proactive socialization behavior and socialization outcomes, and the moderating effect of supervisors' traditionality on the relationship between proactive socialization behavior and perceived insider status. Results from 280 newcomer–supervisor pairs supported the hypotheses that proactive socialization behavior was positively associated with task performance and social integration through perceived insider status. In addition, supervisors' traditionality significantly influenced the indirect relationships that proactive socialization behavior had with task performance and social integration via perceived insider status, such that the relationships became weaker as supervisors' traditionality increased. Copyright © 2013 John Wiley & Sons, Ltd.     

Small Business Owners’ Knowledge of Their Occupational Health and Safety (OHS) Legislative Responsibilities

This article reports the results of a study investigating the nature and extent of small manufacturing business owners’ knowledge of Occupational Health and Safety (OHS) issues. Interviews were conducted with 33 owners of small manufacturing businesses in Sydney, Australia. Results showed that whereas the majority of owners had basic awareness of the existence of OHS legislation, they were often unaware about the extent of their legal OHS responsibilities. Owners were found to have minimal OHS training and practical OHS expertise. Lack of appropriate industry specific OHS information was found to be a major factor that inhibited the owners’ ability to deal with OHS issues effectively.     

Mechanical Equipment Injuries in Small Manufacturing Businesses. Knowledge,Behavioral, and Management Issues

This paper presents findings from an extensive study intofactors that impact upon the high rate of injuries due to mechanical equipment, especially in small manufacturing firms. Issues relating to knowledge of health and safety issues and to management practices have been shown to be extremely important with regards to safety in smaii businesses. Knowledge and awareness of hazards were found to be relatively low and few respondents, especially managers, had received adequate safety training. Managers did not regard the identification and control of risks as a priority. Workplaces generally lacked effective safety management procedures such as safety rules and regulations, procedures for recording and learning from accidents, and clearly defined responsibilities for safety. Some issues requiring further investigation, and some recommendations for improving safety in small businesses, are presented.     

水溶液中壬基酚聚氧乙烯醚的UV/H2O2矿化试验

采用UV/H2O2催化氧化工艺进行水中壬基酚聚氧乙烯醚(NP-10)的降解和矿化试验,考察了H2O2投加量、溶液初始pH值、UV功率和反应温度对NP-10矿化效率的影响,并采用GC-MS对降解过程中间产物进行初步分析。结果表明:UV/H2O2体系能有效降解水溶液中的NP-10,在NP-10初始质量浓度为100.0mg/L、UV功率为45W、H2O2投加量为10.0mmol/L、溶液初始pH值为3.0、反应温度为25℃的条件下,20min时NP-10的去除率可达98.0%以上,240min时TOC去除率可达98.3%;NP-10的矿化过程符合拟一级动力学,矿化速率常数随光强和H2O2投加量的增加而增加,较低的pH值和较高的反应温度有助于NP-10的矿化;降解中间产物主要是酚类化合物;随着反应时间的增加,NP-10及其降解中间产物可以被完全矿化成CO2和H2O。     

A preliminary validation of a new measure of occupational health and safety

INTRODUCTION: This article describes the validation of an instrument designed to conduct an Occupational Health and Safety (OHS) self-diagnosis using workers observations of tangible facts and actions in the workplace. The instrument puts the emphasis on observable factors that make it possible to act proactively before accidents actually occur. METHOD: Three companies were recruited from the printing sector in Québec based on their OHS performance (low, medium, and high), their interest in the project, and their availability. The master sample was composed of 269 people. Partial least squares (PLS) and vanishing tetrad analyses were used to study the behavior of the formative scales developed. RESULTS: The results indicate that partial revision of the instrument will be necessary to reach a fully satisfying level of validity. With regards to the statistical approach adopted, the use of a macro called CTA-SAS 2.0 developed by Bollen and Ting [Bollen, K.A., & Ting, K.-F. (1993). Confirmatory tetrad analysis. In P.V. Marsden (Ed.), Social methodology.Vol.23 (pp.147-176). Cambridge, MA: Blackwell, 23] has proven to be effective in providing a suitable statistical treatment of the latent formative variables on which our instrument's development is based. CONCLUSION: The results suggest that the instrument appears to be relatively robust and appropriate to diagnose OHS leading measures. IMPACT ON INDUSTRY: In the long run, this instrument will make it possible for companies to draw a more refined picture of OHS evolution, even in the absence of occupational injuries.     

Active learning climate and employee errors: The moderating effects of personality traits

This study developed and tested a cross‐level model of the relationship between two components of active learning climate—enactive exploration and guided learning—and employee errors, and the moderating roles of the individual's traits of openness to experience and conscientiousness. The study examined the medical errors made by 142 resident physicians in 22 hospital departments. Results demonstrated significant interactions between climate and traits: when an individual had a low level of the trait of openness to experience, there was a curvilinear relationship between enactive exploration climate and number of errors. With a high level of openness to experience, the enactive exploration climate was positively associated with the number of errors up to a certain point. In addition, when an individual had a low level of conscientiousness, there was a negative association between guided learning climate and number of errors; with a high level of conscientiousness, there was a positive association between guided learning climate and number of errors. Thus, individual performance was better when the climate complemented the individual's lack of a trait. When the level of the individual's trait was high, the climate intensified the already pronounced trait up to an extent that impaired the individual's performance. Copyright © 2015 John Wiley & Sons, Ltd.