(673i) Coarse-Grained Simulations of Grafted Methylcellulose Chains | AIChE

(673i) Coarse-Grained Simulations of Grafted Methylcellulose Chains


Sethuraman, V. - Presenter, University of Minnesota, Twin Cities
Dorfman, K., University of Minnesota-Twin Cities
Recent experimental studies on methylcellulose chains in solution grafted with polyethylene glycol showed that the fibril formation in methylcellulose chains is disrupted at high grafting density. We use coarse-grained molecular dynamics simulations to understand the influence of grafting on the ability of methylcellulose chains to form fibrils in solution. To this end, changes in the magnitude of conformational fluctuations, an integral part in fibril formation, with grafting density are explored. We also compute the persistence length of the backbone methylcellulose chains as a function of grafting density to understand the effect of grafting on the flexibility of backbone. Influence of the graft density on the equilibrium structures of the grafted methylcellulose are subsequently investigated for a wide array of graft chemistries by varying the nature of the interactions between the graft and the backbone methylcellulose.