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Please use this identifier to cite or link to this item: http://repository.iitr.ac.in/handle/123456789/2404
Title: A Systematic Coarse-Grained Model for Methylcellulose Polymers: Spontaneous Ring Formation at Elevated Temperature
Authors: Huang W.
Ramesh R.
Jha, Prateek K.
Larson R.G.
Published in: Macromolecules
Abstract: We develop a systematic coarse-grained (CG) model for methylcellulose polymers, including random copolymers with compositions representative of modeling commercial METHOCEL A polymer, using one CG bead per monomer. We parametrize our CG model using the RDFs from atomistic simulations of short methylcellulose oligomers, extrapolating the results to long chains. Using a LJ 9-6 potential, the CG model captures the effect of monomer substitution type and temperature observed in detailed atomistic simulations. We use dissociation free energy to validate our CG model against the atomistic model. We then use this CG model to simulate single chains up to 1000 monomers long, and we calculate persistence lengths for a selection of homogeneous and heterogeneous methylcellulose chains, which show good agreement with experimental results. Interestingly, simulations of 600-mer heterogeneous chains show a collapse transition at 50 °C and form a stable ring structure with outer diameter around 14 nm. This structure appears to be a precursor to fibril structure reported in a recent study of methylcellulose gels [ Biomacromolecules 2013, 14, 2484 ]. © 2016 American Chemical Society.
Citation: Macromolecules (2016), 49(4): 1490-1503
URI: https://doi.org/10.1021/acs.macromol.5b02373
http://repository.iitr.ac.in/handle/123456789/2404
Issue Date: 2016
Publisher: American Chemical Society
ISSN: 249297
Author Scopus IDs: 56438181200
57183743000
36672956500
7402161971
Author Affiliations: Huang, W., Department of Chemical Engineering, University of Michigan, Ann Arbor, MI 48109-2136, United States
Ramesh, R., Department of Chemical Engineering, University of Michigan, Ann Arbor, MI 48109-2136, United States
Jha, P.K., Department of Chemical Engineering, University of Michigan, Ann Arbor, MI 48109-2136, United States
Larson, R.G., Department of Chemical Engineering, University of Michigan, Ann Arbor, MI 48109-2136, United States
Funding Details: The work was funded by primarily by the Dow Chemical Company, for which we are grateful. Computational resources and services were provided in part by the Advanced Research Computing at the University of Michigan, Ann Arbor, and in part through the Extreme Science and Engineering Discovery Environment (XSEDE, grant TG-CHE140009), which is supported by National Science Foundation grant ACI-1053575. We thank Dr. Yongfu Li for providing experimental Rg value measurements of METHOCEL A products. We are also grateful for very useful discussions with William "Trey" Porter, Robert L. Sammler, and Valeriy Ginzburg of the Dow Chemical Company.
Corresponding Author: Larson, R.G.; Department of Chemical Engineering, University of MichiganUnited States; email: rlarson@umich.edu
Appears in Collections:Journal Publications [CH]

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