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.
Every folder features a figure in the paper (or multiple figures in Supporting Information) and contains a MATLAB file (in some cases multiple MATLAB files) that has data access pathway and detailed documentation. For getting the access to the data used in the plot, you could retrieve pathway through MATLAB file; for reproducing figures, please simply run the MATLAB file as indicated in the readme file.
National Science Foundation through the University of Minnesota Materials Science Research and Engineering Center under Award No. DMR-1420013.
Li, Xiaolan, Frank S. Bates, and Kevin D. Dorfman. "Rapid conformational fluctuations in a model of methylcellulose." Physical Review Materials 1.2 (2017): 025604.
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Li, Xiaolan; Dorfman, Kevin D; Bates, Frank S.
(2017). Data from: Rapid conformational fluctuations in a model of methylcellulose.
Retrieved from the Data Repository for the University of Minnesota,