Data from: Rapid conformational fluctuations in a model of methylcellulose



Methylcellulose is a thermoresponsive polymer that undergoes a morphological transition at elevated

temperature, forming uniform diameter fibrils. However, the gelation mechanism is still unclear, in particular,

at higher polymer concentrations. We use Langevin dynamics simulations to investigate a coarse-grained model

for methylcellulose that produces collapsed ringlike structures in dilute solution with a radius close to the fibrils

observed in experiments. We show that the competition between the dihedral potential and self-attraction causes

these collapsed states to undergo a rapid conformational change, which helps the chain to avoid kinetic traps by

permitting a transition between collapsed states. If the dihedral potential is removed, the chains do not escape

from their collapsed configuration, whereas at high dihedral potentials, the chains cannot stabilize the collapsed

state. We provide systematic data on the effect of the dihedral potential in a model of methylcellulose, and discuss

the implication of these previously overlooked rapid conformational fluctuations on the spontaneous formation

of high-aspect-ratio fibrils.
Date made available2017
PublisherData Repository for the University of Minnesota
Date of data productionDec 1 2015 -

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