Adsorption of Silicon-Containing Dendrimers: Effects of Chemical Composition, Structure, and Generation Number

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.

Structure and Mechanical Response of Polybutylcarbosilane Dendrimers Confined in a Flat Slit: Effect of Molecular Architecture and Generation Number

“…The terminal layers of dendrimers 4-3 and 4-4 are also the same, consisting of two butyl -(CH 2 ) 3 -CH 3 groups and one methyl -CH 3 group for each Si atom. As in our previous simulations [45,46], methyl and methylene groups were treated as united atoms. The 4th to 7th and 3rd to 5th generation dendrimers were modelled for the 4-3 and 4-4 homologous series, respectively.…”

“…Electrostatic interactions due to partial charges on Si atoms and methylene groups were also taken into account. The detailed description of the preparation of the initial non-overlapping dendrimer conformations as well as the relaxation of the dendrimer is given in our previous work in this field [37,45,46]. In all simulations the temperature was fixed at 350 K.…”

Fluoride Ion-Encapsulated Germoxane Cages Modified with Organosiloxane Chains as Anionic Components of Ionic Liquids

“…It is established that low-generation siloxane dendrimers, whose structures are similar to those of D4R-type germoxanes modified with oligosiloxane groups, increased in density and decreased in molecular mobility as the number of constituent atoms increased. 30c, 31 The D4R-type germoxane-based ionic liquids that exhibited liquid states, even below room temperature, are promising electrolytes and electrolytic solutions for use in lower temperature ranges.…”