  In this work we developed a RAFT polymerization model taking into account the
main reactions of the experimental RAFT process and implemented that model in
dissipative particle dynamics (DPD). With a help of a kinetic model based on
the same reaction routine, we investigated the question of how to simulate
realistic reactions using such models. We showed that a simultaneous M-fold
increase of the initiation probability $p_{i}$ and an M-fold decrease of the
termination probability $p_{t}$ does not result in significant changes in the
chain length distribution. If the RAFT/initiator ratio is small, a simplified
model with no termination and immediate radical formation can be used with good
enough accuracy. After that we directly compared the reaction behavior within
the kinetic model and DPD. We showed that steric restrictions, which were not
present in the kinetic model, can introduce noticeable changes in the system
behavior. Finally, we studied the influence of the incompatibility on the RAFT
polymerization process on an example classical implementation of
polymerization-induced self-assembly (PISA). We showed that in systems with
incompatible species number of activation-deactivation cycles does not always
reflect the dispersity of the resulting chain ensemble. Moreover, we
demonstrated that specifically the incompatibility between the RAFT end group
and other species can have a large effect on the polymerization results.
