Data from: Rapid conformational fluctuations in a model of methylcellulose

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https://doi.org/10.13020/D6C665
https://hdl.handle.net/11299/190801

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2015-12-01
2017-03-01

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2017-05-01

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Data from: Rapid conformational fluctuations in a model of methylcellulose

Published Date

2017-10-27

Authors

Li, Xiaolan

Dorfman, Kevin D

Bates, Frank S

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Author Contact

Dorfman, Kevin D
dorfman@umn.edu

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Dataset
Simulation Data

Abstract

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.

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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.

Referenced by

Li, Xiaolan, Frank S. Bates, and Kevin D. Dorfman. "Rapid conformational fluctuations in a model of methylcellulose." Physical Review Materials 1.2 (2017): 025604.
https://doi.org/10.1103/PhysRevMaterials.1.025604

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Data Repository for U of M (DRUM)
Dorfman Group Research Data
MRSEC Research Data

Funding information

National Science Foundation through the University of Minnesota Materials Science Research and Engineering Center under Award No. DMR-1420013.

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Suggested citation

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 (DRUM), https://doi.org/10.13020/D6C665.

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