applied reaction path
analysis and the approximate trajectory optimization algorithm (ATOA) to simplify the oxidation mechanism of ethylene and constructed a reduced mechanism including 32 species and 194 elementary reactions .
The rain water samples were selected as the starting point of the reaction path
. The Julong and Jinjiang hot spring water samples were selected as the ending point of the reaction path
The reaction path
was determined successfully by calculating Electrostatic Potential Maps (ESP) for the selected systems.
This implies that radical chlorination was not easier to occur than ionic chlorination, which means that ionic chlorination was the main reaction path
. Although higher temperature was the main cause of generation of byproducts , it was also observed that the generation of [alpha],[alpha]-dichloropropanoic acid was less before concentrated sulfuric acid was added.
The participation of the different receptors in the reaction path
is illustrated in Figure 1.
The reaction path
followed by QSAD sample was observed lo he differenl from the cured samples of Other cure cycles, however, ihe final network structure was similar to the autoclave cured samples and comparable to QS,)"ot, and QS)D cured sample.
Furthermore, in order to obtain a more in-depth understanding of the thermochemical behaviour of the n-heptane oxidation, extensive reaction path
and sensitivity analyses have been performed aiming to delineate the major chemical pathways controlling the heat release and species production/consumption processes occurring during n-heptane oxidation.
To explore whether it is possible to chemisorb more [H.sub.2] on the solid [C.sub.60] under high pressure, we investigate the reaction path
for the addition of the second [H.sub.2] on [C.sub.60] as shown in Figure 6.
By monitoring the nuclear motions triggered by a specific laser pulse, it is possible to describe a realistic photochromic reaction path
and provide complementary information for the clarification of the complex mechanisms of photochromic process of SP.
Improved algorithms for reaction path
following: higher-order implicit algorithms.
The TUM scientists were able to map this reaction path