Effect of surface functionalization on the structural properties of single dendrimers: Monte Carlo simulation study

Abstract

In this study, Monte Carlo simulation results on the structural properties of single dendrimers have been reported. Several dendrimers of varying generation number (GnD3) and core functionality (G3Df), where n = 3–6 and f = 3–6 were considered. The surfaces of each dendrimers are prepared in two ways; one grafted by liquid crystal monomers therein creating liquid crystal dendrimers and the other with similar monomers as the core ones. Then, the effect of surface grafting on the size of the dendrimer, the distribution of monomers, packing fraction and center-to-end distances of terminal groups are investigated. Simulation is performed at several different temperature values to see its effect on those properties. Widely known and easily manageable coarse grained force fields to model monomer-monomer interaction potentials have been used. According to our simulated result, the sizes of dendrimers have been affected by both surface grafting and temperature values. The same generation number and core functionality dendrimers grafted with LC monomers are larger than those without grafting. Similarly, monomer distribution, packing fraction and center-to-end distances have also been sufficiently affected by those parameters.