Automatic Mechanism Generation

Turmyi, A.S. Tomlin, Analysis of Kinetic Reaction Mechanisms, DOI 10.1007/978-3-662 562-4 3 

Other examples of such protocols exist in pyrolysis and combustion, where again a whole range of gas-phase organic mechanisms may be present depending on the starting fuel. An example of the likely reaction classes for alkane pyrolysis is given in Table 3.1 and for alkane oxidation in Fig. 3.2. A more detailed discussion of the 

The heuristics-aided quantum chemistry (HAQC) methodology of Rappoport et al. (2014) shows many similarities to those previously mentioned, and it has been used for the generation of detailed reaction mechanisms of organic chemistry transformations. 

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Is the automatic, mechanical, or electronic equipment used in the generation, measurement, or assessment of data and equipment used for facility environmental control or appropriate design and adequate capacity to function according to the protocol ... 

As an example of application of automatic generation, Table I gives the complete set of the primary propagation reactions of -decyl radicals isomerization, -decomposition and dehydrogenation reactions. These reactions are produced directly by the MAMA program which was specifically developed for pyrolysis mechanism generation (Dente and Ranzi, 1983 Dente et al., 2005 Pierucci et al., 2005). 

Valorani, M., Creta, F., Goussis, D Lee, J., Najm, H. An automatic procedure for the simplification of chemical kinetic mechanisms based on CSP. Combust Flame 146, 29-51 (2006) Valorani, M., Creta, F., Donato, F Najm, H.N., Goussis, D.A Skeletal mechanism generation and analysis for -heptane with CSP. Proc. Combust. Inst. 31,483-490 (2007)... 

Submerged electrode hot water boilers operate in a totally flooded condition, and electrode insulating shields are mechanically adjusted by an automatic control system to provide the required HW temperature. As the insulating shields are adjusted between the electrodes and the neutral walls, so the current path is lengthened and heat generation (and thus output) is decreased. 

Safety. The MR is much safer than the MASR. (1) The reaction zone contains a much smaller amount of the reaction mixture (hazardous material), which always enhances process safety. (2) In case of pump failure, the reaction automatically stops since the liquid falls down from the reaction zone. (3) There is no need to filter the monolithic catalyst after the reaction has been completed. Filtration of the fine catalysts particles used in slurry reactors is a troublesome and time-consuming operation. Moreover, metallic catalysts used in fine chemicals manufacture are pyrophoric, which makes this operation risky. In a slurry reactor there is a risk of thermal runaways. (4) If the cooling capacity is insufficient (e.g. by a mechanical failure) a temperature increase can lead to an increase in reaction, and thus heat generation rate. 

Numerical methods. Computer-intensive numerical methods like quantum mechanics, molecular mechanics, or distance geometry [8] do not normally fall into the scope of automatic model builders. However, some model builders have built-in fast geometry optimization procedures or make use of distance geometry in order to generate fragment conformations. 

O Atrial fibrillation may be caused by both abnormal impulse formation and abnormal impulse conduction. Traditionally, AF was believed to be initiated by premature impulses initiated in the atria. However, it is now understood that in many patients AF is triggered by electrical impulses generated within the pulmonary veins.20 These impulses initiate the process of reentry within the atria, and AF is believed to be sustained by multiple reentrant wavelets operating simultaneously within the atria.21 Some believe that, at least in some patients, the increased automaticity in the pulmonary veins may be the sole mechanism of AF and that the multiple reentrant wavelet hypothesis may be incorrect.21 However, the concept of multiple simultaneous reentrant wavelets remains the predominant hypothesis regarding the mechanism of AF. 

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