Dynamical self-consistent field theory simulation of high-generation, dendritic phytoglycogen nanoparticles
Phytoglycogen (PG) is a naturally occurring, glucose dendrimer that is extracted from sweet corn as compact, 22 nm radius nanoparticles. Extensive experimental studies have been performed to characterize the structural and hydration properties of PG; however, little work has been done to develop a realistic model of PG. The work in this thesis is dedicated to the development of an efficient model of a PG nanoparticle solubilized in water using dynamical self-consistent field theory. We improve the efficiency of our model by exploiting the dendritic architecture of PG to decompose the bead-spring dynamics of the entire dendrimer into the independent dynamics of its constituent sub-chains. By varying the strength of the interactions between PG and water, we are able to tune the morphology, size, and hydration of the nanoparticle to be in agreement with previous small-angle neutron scattering, rheology, and atomic force microscopy measurements.