Using the kinetic model of non-trivial surface-polymerization, probabilities of reactions of chemisorbed intermediates are calculated as function of time and carbon number of species, at several sets of reaction parameters and different catalyst properties.
The catalytic activity was investigated, free energy of all intermediates was calculated along the reaction path and free energy diagrams were constructed to explore the potential-determining steps of the reaction and accordingly estimate onset potential necessary for nitrogen activation on each different metal nitrides.
In all systems, the adsorption energy of intermediates is calculated according to the following equation: E ad = - 1 n E nA / slab - E slab + n E A, Open image in new window (1).
The yield and selectivity of the important intermediate product were calculated as a function of the Hatta number for the first reaction, the ratio of the reaction rate constants, the relative thickness of the heat and mass films and the activation energies.
Accordingly, intermediate loads were calculated as 11.56, 23.12, 34.68, and 46.24 Nm (corresponding to 20%, 40 %, 60, and 80% of torque obtanded at rated power).
For the proposed analytical method, repeatability and intermediate precisions were calculated and reported in terms of %RSD in Tables 4 and 5. Intermediate precision included data of intra-day, inter-day, and inter-system precisions.
For fold changes in sterol intermediates, P-values were calculated with two-tailed Mann Whitney U-test.
Similar intermediate spatial models were calculated for each pair of target models (Te Th shown in Fig. 4 D, Th Ts, Te Ts; Fig. 10 A, E), gaze models (Ge Gs, Gs Gh, Gh Ge; Fig. 10 B, F), displacement models (dG dE, dE dH, dH dG; Fig. 10 C, G), and position models (Gs Eh, Eh Hs, Hs Gs; Fig. 10 D, H).
Finally, the Damköhler number and Reynolds number of the early, intermediate and late stage were calculated respectively, and the flame regimes for each stage were estimated through the Damköhler number vs. Reynolds number diagram.
