On the modeling of number and weight average molecular weight of polymers

- Demonstrated the importance of monitoring each type of monomer in simulating Mw.
- Quantitatively analyzed the dependence of monomer composition on chain length.
- Derived an explicit moment-based model that describes the full MWD.

The modeling of the molecular weight distribution of polymers is critical in polymerization modeling. Moment-based models and kinetic Monte Carlo are two methods used to calculate the number and weight average molecular weight during simulation of polymerization. While these two methods are commonly considered to yield equivalent results in the molecular weight distribution, we show that there can be significant differences between these two methods when copolymerization of multiple monomers is modeled. In particular, clear differences in results exist for low molecular weight polymers where the molar mass of one monomer is two or more times greater than the others. Detailed analysis is provided for the cause of the difference, and we demonstrate the importance of tracking the exact number of each type of monomer in every polymer chain when calculating the moments of molecular weight.

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