Vinyl simulated start

Figures 7. Simulated start-up of vinyl acetate polymerization at low emulsifier level (0.01 mol/L H20) under closed-loop control with arbitrarily selected controller tuning constants and manipulation of initiator flow rate at 50°C conversion in R1—STD feedback (--------------------------) vs. DTC (----)...

Simulated annealing calculations were performed to acquire the mechanisms of thermolysis of thiirane and thiiranium cation <2002JMT71>. The AMPAC 6.55 package along with AIMl and SAMI methods were used to estimate structures, which were then used as starting points for further ab initio calculations. Critical points were confirmed by calculation of the vibrational frequencies. The primary reactions thiirane 19 —> S-f ethene, thiirane—> vinyl thiol 20, and thiirane ethanethial (thioacetaldehyde) 21 were examined for thermolysis of thiirane Scheme 1. Many secondary reactions were also examined. The simulated annealing method was predicted to be very useful in the future for the study of competing chemical reactions. 

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