An insight into polymerization-induced self-assembly by dissipative particle dynamics simulation

Abstract

Polymerization-induced self-assembly is a one-pot route to produce concentrated dispersions of block copolymer nano-objects. Herein, dissipative particle dynamics simulations with a reaction model were employed to investigate the behaviors of polymerization-induced self-assembly. The polymerization kinetics in the polymerization-induced self-assembly were analyzed by comparing with solution polymerization. It was found that the polymerization rate enhances in the initial stage and decreases in the later stage. In addition, the effects of polymerization rate, length of macromolecular initiators, and concentration on the aggregate morphologies and formation pathway were studied. The polymerization rate and the length of the macromolecular initiators are found to have a marked influence on the pathway of the aggregate formations and the final structures. Morphology diagrams were mapped correspondingly. A comparison between simulation results and experimental findings is also made and an agreement is shown. This work can enrich our knowledge about polymerization-induced self-assembly.

In situ SAXS studies of a prototypical RAFT aqueous dispersion polymerization formulation: monitoring the evolution in copolymer morphology during polymerization-induced self-assembly

“…Moreover, our ndings are expected to be of considerable interest to theoreticians, who are beginning to turn their attention towards modelling PISA formulations. [95][96][97]…”

Bilayer sheet protrusions and budding from bilayer membranes induced by hydrolysis and condensation reactions

“…r cut is the length scale of the molecule, r cut ∼ 1 nm, and τ = r cut m/k B T is estimated to be ∼1 ns at room temperature T ∼ 300 K. Dimensionless quantities are denoted by * , e.g., t * = t/τ . Several chemical reaction models combined with the DPD method have been proposed [17,[31][32][33]. In this work, we use the chemical reaction model, in which hydrolysis and condensation reactions of amphiphilic molecules are represented by a bond dissociation and bond binding as shown in Fig.…”

“…1). Both binding and dissocia-tion processes are treated as stochastic processes, as in the polymerization model [33]. Probabilities for the bond binding and dissociation during ∆t are given by…”

Dissipative Particle Dynamics Simulation: A Review on Investigating Mesoscale Properties of Polymer Systems

“…Researchers compared FRP with the self‐assembly process of polymers to study the equilibrium mechanism between the polymerization process and self‐assembly. [ 44 ]…”