Abstract
We studied the conformational behavior of silicon-containing dendrimers during their adsorption onto a flat impenetrable surface by molecular dynamics (MD) simulations. Four homologous series of dendrimers from the 4th up to the 7th generations were modeled, namely, two types of carbosilane dendrimers differing by the functionality of the core Si atom and two types of siloxane dendrimers with different lengths of the spacers. Comparative analysis of the fractions of adsorbed atoms belonging to various structural layers within dendrimers as well as density profiles allowed us to elucidate not only some general trends but also the effects determined by dendrimer specificity. In particular, it was found that in contrast to the carbosilane dendrimers interacting with the adsorbing surface mainly by their peripheral layers, the siloxane dendrimers with the longer –O–Si(CH3)2–O spacers expose atoms from their interior to the surface spreading out on it. These findings are important for the design of functional materials on the basis of silicon-containing dendrimers.
Highlights
Dendrimers are hyperbranched polymer molecules with a regular structure
The adsorption of single dendrimer molecules onto a flat impenetrable solid surface was simulated by the molecular dynamics (MD) method
Considering, on the one hand, the roughness of the model adsorption potential, but on the other hand, the atomistic proximity of dendrimer models to real systems, it is necessary to determine the values of the adsorption energy ε in Equation (1) at which it makes sense to analyze the results
Summary
Dendrimers are hyperbranched polymer molecules with a regular structure. They consist of a branching core atom or an atomic group with at least two functionalities, spacers of a fixed length, branching points that represent an atom or atomic group with at least three functionalities, and terminal groups. Mainly the case of strong adsorption due to the Coulomb interaction was studied experimentally, while theoretical works, on the contrary, did not sufficiently take into account the potential features of the chemical composition of dendrimers. From this point of view, silicon-containing dendrimers, in particular, carbosilane and siloxane ones, containing no atomic groups with any specific interactions such as hydrogen bonding or electrostatic interactions, are of particular interest.
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
