Rotational Mode-Specificity in the Cl + C2H6 -> HCl + C2H5 Reaction

We perform rotational mode-specific quasi-classical trajectory simulations using a high-quality ab initio analytical potential energy surface for the Cl(P-2(3/2)) + C2H6 -> HCl + C2H5 reaction. As ethane, being a prolate-type symmetric top, can be characterized by the J and K rotational quantum numbers, the excitation of two rotational modes, the tumbling (J, K = 0) and spinning (J, K = J) rotations of the reactant is carried out with J = 10, 20, 30, and 40 at a wide range of collision energies. The impacts of rotational excitation on the reactivity, the mechanism, and the post-reaction distribution of energy are investigated: (1) exciting both rotational modes enhances the reactivity with the spinning rotation being more effective due to its coupling to the C-H stretching vibrational normal modes (C-H bond elongating effect) and larger rotational energies, (2) rotational excitation increases the dominance of direct rebound over the stripping mechanism, while collision energy favors the latter, (3) investing energy in tumbling rotation excites the translational motion of the products, while the excess spinning rotational energy readily flows into the internal degrees of freedom of the ethyl radical or, less significantly, into the HCl vibration, probably due to the pronounced rovibrational coupling in this case. We also study the relative efficiency of vibrational and rotational excitation on the reactivity of the barrierless and thus translationally hindered title reaction

Benchmark ab initio characterization of the multi-channel Cl + CH3X [X = F, Cl, Br, I] reactive potential energy surfaces

We determine benchmark geometries and relative energies for the stationary points of the Cl + CH3X [X = F, Cl, Br, I] reactions. We consider four possible reaction pathways: hydrogen..

Exploring Teachers’ Attitudes toward the Management of Type 1 Diabetes: A Qualitative Study

This study aimed to explore the attitudes of teachers toward type 1 diabetes (T1D) and its management. Teachers working in kindergartens and schools (N = 30) participated in audio-recorded, semi-structured interviews (three focus groups and 20 individual interviews) that were transcribed and analyzed using thematic analysis. We used the theory of the three components of attitude as a framework for the analysis. The three components of attitude emerged during the analysis: knowledge, positive and negative emotions, approaches, and opinions toward diabetes and its management and behavior. The main theme of knowledge included knowledge about diabetes in general and its management. Besides medical treatment, alternative treatment possibilities were mentioned by the participants. The affective component revealed empathy, integrating, and segregating approaches toward children living with diabetes. The behavior component revealed how teachers contribute to the care and integration of children with diabetes in schools. They support children with diabetes by the virtue of their profession. For example, they teach them health awareness and support their integration through peer education and sensitization. The findings indicated that, in addition to diabetes management tasks, teachers could help children with T1D by tutoring them and their peers about health awareness and T1D acceptance

Mechanical and energy examination of different agripellets

As an indirect consequence of climate change, the reduction of carbon dioxide emissions, the energy utilization of agricultural by-products will be increasingly emphasized in the future. Hungary has a large potential of agricultural residues of which is a big part could be used for energy purposes. Common feature of this by-products is that thay are originally difficult to handle and they have a small bulk density. Pellet production is one possible way to utilization, however the high ash content and low ash melting point cause problems in pellet burner equipments. Mixtures of different plant residues (wheat straw, rape seed stem, sunflower husk) and agripellets have different energetic and mechanical properties. Besides high ash content and low ash softening temperature, mechanical properties can also significantly affect the quality of pellets as well as the efficiency of firing. There were also significant differences in diameter, length, bulk density and mechanical durability of pellets