Computer Simulations of Silicon-Containing Dendrimers As an Effective Method for Studying the Effect of Dendritic Macromolecular Structure on Their Behavior in Solutions, Melts, and at Interfaces

Dendrimers, hyperbranched molecules with a regular treelike structure, belong to a relatively new class of polymeric materials. They are attracting increasing interest due to unique properties determined by their structural features. To date, a complete fundamental understanding of the structure–property relationship of these unusual objects has not yet been achieved. Computer simulation, based on the molecular dynamics method using an atomistic approach, serves as an effective research method, providing detailed information on the intramolecular structure of dendrimers, the nature of intermolecular interactions, and their response to external influences. This article presents an overview of the advances in theoretical and experimental studies of the conformational behavior of dendrimers. The primary focus is on approaches to computer modelling of dendrimers and the results obtained in our studies of silicon-containing dendrimers, specifically polybutylcarbosilane and polysiloxane dendrimers, in solutions, melts, and at interfacial boundaries. The choice of these objects is due to the absence of groups with specific interactions in their structure, making them promising model systems for identifying general patterns of how the regular treelike structure of dendrimers influences their equilibrium and dynamic properties. The results obtained can be used for the targeted development of new materials based on dendrimers.