The dynamic process
of polymerization-induced self-assembly (PISA) is simulated by the
dissipative particle dynamics method coupled with the stochastic reaction
model. Meaningful comparisons between simulation and experimental
results are made. Typical microscopic self-assembly structures are
analyzed, and possible dynamic pathways of their formation are proposed.
We find that increasing the length of the hydrophobic block leads
to the decrease of the size of the vesicle chamber, which further
yields the coexistence of vesicles and compound micelles. Moreover,
PISA with fast polymerization is proved to experience a different
pathway of transition, in which the hydrophobic and hydrophilic blocks
undergo a typical flip-flop process to form the final vesicle structure.
The simulation study can act as a theoretical guide to achieve the
better design or fine regulation of new PISA systems and relevant
functional materials.
Synthesizing polymers with tailor-made
molecular weight distribution
(MWD) is an essential step toward better control and design of functional
polymer materials. We propose a novel one-pot reaction strategy that
can facilitate the inverse design of the shape, breadth, and skew
of the MWD in a controlled polymerization. By a multistep initiator
addition scheme that involves a sequence of addition operations with
determined amounts of initiators and addition times, the polymers
with target MWD can be possibly synthesized. This strategy is in principle
suitable to reproduce most target MWDs, even with a multimodal profile
or with large breadth and/or skew. As compared to previous relevant
methods by blending polymers with determined molar masses and ratios,
this one-pot reaction strategy avoids most of the tedious intermediate
steps for controlling precision in blending and would be more convenient
and timesaving. Our study supplies the inspiration of better control
of synthesizing polymers with designated MWD in controlled polymerization.
The
supramolecular interfacial polymerization induced at the interface
of water and oil phases is scrutinized with a dissipative particle
dynamics simulation method coupled with a stochastic reaction model.
Our study shows that supramolecular interfacial polymerization still
obeys the characteristics of second-order reaction kinetics. At different
time points during polymerization, the number fraction distributions
of molecular weight can be described by the Flory distribution. The
simulations indicate that the principle of step-growth polymerization
is still valid in supramolecular interfacial polymerization. Moreover,
an appropriate concentration of the feeding monomers is necessary
to promote a high degree of polymerization in the supramolecular polymers.
The simulation results can act as a theoretical guide for achieving
a better design of new supramolecular interfacial polymerization systems
and for optimizing the synthesis strategy for supramolecular polymers
with even larger masses.
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