Developing (Quantitative Structure Property Relationships) QSPR Techniques to Predict the Char Formation of Polybenzoxazines

This study uses the Molecular Operating Environment software (MOE) to generate models to calculate the char yield of polybenzoxazines (PBz). A series of benzoxazine (Bz) monomers were constructed to which a variety of parameters relating to the structure (e.g., water accessible surface, negative van der Waals surface area and hydrophobic volume, etc.) were obtained and a quantitative structure property relationships (QSPR) model was generated. The model was used to generate data for new Bz monomers with desired properties and a comparison was made of predictions based on the QSPR model with the experimental data. This study shows the quality of predictive models and confirms how useful computational screening is prior to synthesis

Predicting Glass Transition Temperatures of Polyarylethersulphones Using QSPR Methods

The technique of Quantitative Structure Property Relationships has been applied to the glass transition temperatures of polyarylethersulphones. A general equation is reported that calculates the glass transition temperatures with acceptable accuracy (correlation coefficients of between 90–67%, indicating an error of 10–30% with regard to experimentally determined values) for a series of 42 reported polyarylethersulphones. This method is quite simple in assumption and relies on a relatively small number of parameters associated with the structural unit of the polymer: the number of rotatable bonds, the dipole moment, the heat of formation, the HOMO eigenvalue, the molar mass and molar volume. For smaller subsets of the main group (based on families of derivatives containing different substituents) the model can be simplified further to an equation that uses the volume of the substituents as the principal variable

An Incident Control Centre in action: Response to the Rena oil spill in New Zealand

Following the Rena grounding and oil spill in the Bay of Plenty, New Zealand, an Incident Command Centre was established which, among other tasks, coordinated a volunteer clean-up effort. We interviewed volunteers and organisers to gain insight into the efficacy of the volunteer coordination effort. Volunteers praised the system of communication and the involvement of indigenous groups. They expressed a desire for better training, more flexibility and community autonomy, a quicker uptake of volunteer support, and the use of social media. Locating the Incident Command Centre in a single site aided interaction between experts, and the sharing of resources. Overall, the volunteer coordination was considered a success

Motions in the Body, Sensations in the Mind

This article, which seeks to connect philosophy, polite culture, and the Enlightenment, shows how Malebranche’s Cartesian science presented a full-frontal attack on the worldly notion of a good taste aligned with reason. It did this by arguing that the aesthetic tastes that people experience were the result of mechanically-transmitted sensations that, like all physical sensations, were inaccurate, erroneous and relativistic. The mechanics of this process is explored in detail to show how Malebranche was challenging honnête thinking. The article suggests that Malebranche’s demystifying approach was at once a hallmark of the Enlightenment, and that his views would ironically come to inform much Enlightenment thought about taste in ways he would have despised.En cherchant à mettre en rapport la philosophie, la culture mondaine et la pensée des Lumières, cet article montre comment la science cartésienne de Malebranche lança une attaque frontale contre la notion mondaine d’un bon goût aligné sur la raison. Selon l’argumentation de Malebranche, les goûts esthétiques des individus sont le fruit de sensations transmises mécaniquement lesquelles, comme toutes sensations physiques, sont inexactes, erronées et relatives. L’exploration détaillée de ce processus révèle la manière dont Malebranche met en cause les modes de pensée de l’honnête homme. Comme le suggère l’article, l’approche démystificatrice de Malebranche devint immédiatement un trait distinctif de la pensée des Lumières, l’ironie étant que ses conceptions vinrent informer nombre de représentations éclairées du goût qu’il aurait rejetées

PHYSICAL POWER, TECHNICAL AND AESTHETIC EXECUTION QUALITIES IN DRESSAGE RIDING -A PRELIMINARY INVESTIGATION

The current study examined the anthropometric and physical performance qualities of Dressage riders both off and on the horse. Each rider (n = 10) completed an Intermediate competition test on their own horse, and a 10 min strange horse test where they were asked to work the horse through extended and collected gaits. Both tests were graded by two Grade A trainers using four observation categories. All tests were filmed using a 50 Hz camera to obtain a qualitative assessment of the riders' posture during each of the gaits, and a measure of the collected trot and canter velocities during the strange horse test. The riders also had their anthropometric measurements taken and completed strength and power tests. The key qualities that indicated Dressage riding aptitude were a lower brachial index, high concentric leg strength, and reduced tricep strength

How volunteering reduced the impact of the Rena oil spill: Community responses to an environmental disaster

Following the Rena oil spill off the Bay of Plenty coast in New Zealand and subsequent volunteer clean-up programme, we interviewed 39 volunteers and 9 people involved in the volunteer organisation. We aimed to learn about people’s responses to an environmental disaster, what factors motivate people to volunteer, and how volunteering after a disaster assists individuals and communities to adjust to changing circumstances. The oil spill had an emotional, physical, cultural, social and spiritual impact on both individuals and communities. People were motivated to volunteer from a sense of duty and history of volunteering, a concern and sense of collective responsibility for the environment for current and future generations, a desire to contribute to their community, and to connect with others and cope with their negative responses. There was a strong typical New Zealand “can do” response in that volunteers expressed they had time and capability to help so they just wanted to get on with it. After volunteering, most participants reported a sense of satisfaction, renewed social ties, and renewed optimism. The clean-up programme brought communities together, resulting in timely removal of oil from beaches and coastline and demonstrating that citizen volunteers can contribute to oil spill mitigation

A Novel Approach to Atomistic Molecular Dynamics Simulation of Phenolic Resins Using Symthons

Materials science is beginning to adopt computational simulation to eliminate laboratory trial and error campaigns—much like the pharmaceutical industry of 40 years ago. To further computational materials discovery, new methodology must be developed that enables rapid and accurate testing on accessible computational hardware. To this end, the authors utilise a novel methodology concept of intermediate molecules as a starting point, for which they propose the term ‘symthon’a rather than conventional monomers. The use of symthons eliminates the initial monomer bonding phase, reducing the number of iterations required in the simulation, thereby reducing the runtime. A novel approach to molecular dynamics, with an NVT (Canonical) ensemble and variable unit cell geometry, was used to generate structures with differing physical and thermal properties. Additional script methods were designed and tested, which enabled a high degree of cure in all sampled structures. This simulation has been trialled on large-scale atomistic models of phenolic resins, based on a range of stoichiometric ratios of formaldehyde and phenol. Density and glass transition temperature values were produced, and found to be in good agreement with empirical data and other simulated values in the literature. The runtime of the simulation was a key consideration in script design; cured models can be produced in under 24 h on modest hardware. The use of symthons has been shown as a viable methodology to reduce simulation runtime whilst generating accurate models