Star Polymers vs. Dendrimers: Studies of the Synthesis Based on Computer Simulations

Abstract

A generic model was developed for studies of the polymerization process of regular branched macromolecules. Monte Carlo simulations were performed employing the Dynamic Lattice Liquid algorithm to study this process. A core-first methodology was used in a living polymerization of stars with up to 32 arms, and dendrimers consisted of 4-functional segments. The kinetics of the synthesis process for stars with different numbers of branches and dendrimers was compared. The size and structure of star-branched polymers and dendrimers during the synthesis were studied. The influence of the functionality of well-defined cores on the structure and on the dispersity of the system was also examined. The differences in the kinetics in the formation of both architectures, as well as changes to their structures, were described and discussed.

Peripherally “tertiary butyl ester” functionalized bipyridine cored dendrons: from synthesis and characterization to molecular dynamic simulation study

“…These studies are also of fundamental importance in the design of novel structures and in the discovery of new applications. Simulation techniques, for example, molecular dynamics (MD) 43,44 and Monte Carlo (MC), 45,46 provide alternative routes in the study of dendrimer properties and have been considered as the main tool for accessing information at the molecular level, [47][48][49][50] and these and other coarse-grained modelling techniques, such as Dissipative Particle Dynamics (DPD), [51][52][53] are also widely applied in the modelling of drug encapsulation and drug delivery. 54,55 In this research, we have synthesized a series of peripherally tertiary butyl ester functionalized bipyridine cored poly aryl ether dendrons and characterized their molecular structure and size by using NMR, mass spectrometry and DLS techniques.…”

Using RAFT Polymerization Methodologies to Create Branched and Nanogel-Type Copolymers

“…Hyperbranched or highly branched copolymers are an attractive alternative to dendrimers, a class of symmetrical polymer species with sequential branches emanating from a central point. Even though the most recent reported materials exhibit monodisperse and well-defined structures, their synthesis normally requires multiple steps rendering the resulting products time intensive and considerably costly for applications [73][74][75]. Particularly, RAFT combined with advanced reaction mechanisms has managed the limitation of hyperbranched polymers' irregularity and has enabled more efficient control over topology, composition, and molar mass dispersity (Table 1).…”

Molecular Weight Distribution of Branched Polymers: Comparison between Monte Carlo Simulation and Flory-Stockmayer Theory

“…Polanowski et al [ 56 , 57 ] and Bannister et al [ 58 ] used MC methods to study branching and gelation in the living copolymerization of vinyl and divinyl monomers. Recently, Polanowski et al [ 59 ] used MC simulations to investigate the polymerization of star and dendritic polymers. Lyu et al [ 22 , 23 ] used a similar model to study the atom transfer radical polymerization and the conventional free-radical polymerization of divinyl monomers, and checked the applicability of the Flory-Stockmayer theory in such systems.…”