Abstract
Terpolymer raspberry vesicles contain domains of different chemical affinities. They are potential candidates as multi-compartment cargo carriers. Their efficacy depends on their stability and load capacity. Using a model star terpolymer system in an aqueous solution, a dissipative particle dynamic (DPD) simulation is employed to investigate how equilibrium aggregate structures are affected by polymer concentration and pairwise interaction energy in a solution. It is shown that a critical mass of polymer is necessary for vesicle formation. The free energy of the equilibrium aggregates are calculated and the results show that the transition from micelles to vesicles is governed by the interactions between the longest solvophobic block and the solvent. In addition, the ability of vesicles to encapsulate solvent is assessed. It is found that reducing the interaction energy favours solvent encapsulation, although solvent molecules can permeate through the vesicle’s shell when repulsive interactions among monomers are low. Thus, one can optimize the loading capacity and the release rate of the vesicles by turning pairwise interaction energies of the polymer and the solvent. The ability to predict and control these aspects of the vesicles is an essential step towards designing vesicles for specific purposes.
Highlights
Vesicles are nanoaggregates capable of encapsulating chemicals, including solvents, in a closed structure
As vesicles formed with star terpolymers can be efficient carriers, it is necessary to identify conditions under which they are the equilibrium structures and to study how their encapsulation efficiency and properties vary with their morphological details and with the environment
The present dissipative particle dynamic (DPD) simulations focus on the effect of polymer concentration on the spontaneous vesicle formation of A12 B6 C2 star terpolymer in solutions made of S beads
Summary
Vesicles are nanoaggregates capable of encapsulating chemicals, including solvents, in a closed structure. As the length of the solvophilic block decreases, the aggregates change from raspberry/hamburger micelles, to segmented wormlike micelles and, nanostructured bi-layers Studies to this effect have been conducted both experimentally, on PEO-PEE-PFPO [8,23], and numerically [12,13,14,15,17,22]. The equilibrium morphology of vesicles formed by ABC terpolymers is affected by the length ratio between the solvophobic blocks [12,15,23]. As vesicles formed with star terpolymers can be efficient carriers, it is necessary to identify conditions under which they are the equilibrium structures and to study how their encapsulation efficiency and properties vary with their morphological details and with the environment. Light on how polymer concentration and interaction energies among various blocks of a terpolymer and with the solvent govern the equilibrium aggregate structures and their properties. Figures, and tables denoted by the letter “S” can be found in the accompanying
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