All the reaction rules were compiled into program codes in Matlab software. The molecules in the molecular composition matrix of feed oil could be identified by the suitable reactant selection rules, and the molecular composition matrix of product was generated by the corresponding reaction rules. The reaction rate constants used to calculate the reaction network can be gained from the follows equation.33,34
where, kB is the Boltzmann constant, J/K;
h is the Planck constant, 6.626×10-34 J·S;
T is the temperature , K;
R is the ideal gas constant, R=8.314 J·mol-1·K-1;
ΔSm is the entropy changes before and after reaction, J·mol-1·K-1;
ΔE is the reaction energy barrier, kcal/mol
Some typical reaction rate constants k for delayed coking process at the reaction temperature of 495℃ are shown in the Table 4.
TABLE 4 Typical reaction rate constants for delayed coking process