Parameters used in ethylene hexene copolymerization
This value is the optimum initial feed composition for ethylene/1-hexene copolymers showing the most similar architecture among all possibilities to target copolymer. The simulation flow chart of this step is depicted in Scheme 2. The corresponding optimum initial feed compositions (the 5-BrdU molar ratio) calculated based on KMC algorithm developed in this work were 0.3750, 0.5510, and 0.7120 for E24H1, E49H1, and E99H1, respectively.
Scheme 2. The simulation flow chart to determine optimal feeding policy and synthesize ethylene/1-hexene copolymers.Figure optionsDownload full-size imageDownload as PowerPoint slide
2.3. STEP 2: Determination of optimal feeding policy
In the second step, the aforementioned KMC simulation algorithm was applied to synthesize ethylene/1-hexene copolymer chains via proposed coordination copolymerization scheme to find out optimal feeding policy. The optimum initial feed composition determined in the previous section (STEP 1) was considered as the initial composition of ethylene/1-hexene fed into the reaction vessel. In each case, a total of 1012 ethylene molecules were seeded into the simulation volume and the number of 1-hexene molecules was computed based upon the optimum initial feed composition of that case. The values of required simulation parameters were wholly extracted from the mathematical work of Zhang et al.  and listed in Table 2.