Self‐Assembly of Heteroarm Star Copolymers – A Monte Carlo Study

Abstract

Dynamic lattice Monte Carlo simulations on a simple cubic lattice were used to study the association behavior of heteroarm star copolymers with two types of chemically different arms (miktoarm star). The effect of architecture and composition (number and length of arms) on self‐assembly was investigated. Simulations revealed substantial differences between associates formed by linear diblock copolymers and by star copolymers. It was also observed that the length of arms considerably influences the association behavior. Apart from the structural characteristics of the whole associate, the properties of individual stars in associates were also studied. These results provide detailed information on the inner structure of associates.magnified image

Computer Study of the Association Behavior of Gradient Copolymers: Analysis of Simulation Results Based on a New Algorithm for Recognition and Classification of Aggregates

“…In our earlier paper,49 we developed an improved recognition criterion that discerns better between the real and random associates: a group of copolymer heteroarm chains (we actually studied heteroarm copolymer stars) is considered to be an associate only if there are more inter‐chain contacts between insoluble blocks than in a random homopolymer cluster formed under identical conditions. Although this criterion is relatively simple (it is based on one parameter only), it corrects and improves the distribution of association numbers significantly in favor of the closed association scheme and works well for identifying micellar aggregates with well‐segregated domains formed by block copolymers 56–58. As will be show later, this criterion is not very proper for gradient copolymer in selective solvents where aggregates with relatively thick diffusive interface between core and shell and/or thin bridges between cores may exist (simulation snapshots are available upon request).…”

Monte Carlo Simulation Studies of the Size and Shape of Linear and Star‐Branched Copolymers Embedded in a Tetrahedral Lattice

“…Apart from experimental characterization, numerical investigations of model chains are the most direct approach to study these systems. Therefore, a lot of effort has been put into the investigation of block copolymer and miktoarm stars based on lattice Monte Carlo algorithms [5][6][7][8][9][10][11][12][13][14][15][16] as well as molecular dynamics, [17][18][19][20][21][22] in many cases focusing the attention to a quantitative description or the graphical presentation of microdomains.…”

Self‐assembly of well‐defined amphiphilic polymeric miktoarm stars, dendrons, and dendrimers in water: The effect of architecture

“…There is evidence that polymeric architecture and composition have a direct influence on micelle formation and its corresponding solution properties, such as aggregation number, size, and morphology. [2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19] Considerable experimental 16,17,[20][21][22][23][24] and theoretical [25][26][27] work has been devoted to the study of micellization of complex architectures in selective organic solvents. The micellization process was found to be driven by enthalpy gains that are Additional Supporting Information may be found in the online version of this article.…”