2020
DOI: 10.1021/acs.macromol.0c01217
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Energy Renormalization for Coarse-Graining a Biomimetic Copolymer, Poly(catechol-styrene)

Abstract: Replicating the remarkable adhesive properties of mussels in synthetic polymers continues to be of great interest for applications including self-healing materials, biomedical glues, and commercial underwater adhesives. Poly[(3,4-dihydroxystyrene)-costyrene] (poly(catechol-styrene)) is a particularly promising material as it has been experimentally determined to outperform many synthetic adhesives, as well as the mussel system from which it is derived. Here, we develop catechol content specific coarse-grained … Show more

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Cited by 15 publications
(15 citation statements)
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“…We intend to pursue them through more extensive simulations, adding variables such as molecular weight and chain scission to the problem. It would also be interesting to investigate the effect of heterogeneity in the chemical composition and morphology of the polymer films, through the inclusion of monomers capable of interacting with a solid surface by hydrogen bonding and coordinative bonds . Such models might be relevant also for protein-based adhesion of marine organisms.…”
Section: Discussionmentioning
confidence: 99%
See 1 more Smart Citation
“…We intend to pursue them through more extensive simulations, adding variables such as molecular weight and chain scission to the problem. It would also be interesting to investigate the effect of heterogeneity in the chemical composition and morphology of the polymer films, through the inclusion of monomers capable of interacting with a solid surface by hydrogen bonding and coordinative bonds . Such models might be relevant also for protein-based adhesion of marine organisms.…”
Section: Discussionmentioning
confidence: 99%
“…It would also be interesting to investigate the effect of heterogeneity in the chemical composition and morphology of the polymer films, through the inclusion of monomers capable of interacting with a solid surface by hydrogen bonding and coordinative bonds. 63 Such models might be relevant also for protein-based adhesion of marine organisms. In the meantime, we hope that the present results will stimulate further experimental efforts on polymer adhesion to surfaces with controlled nanoscale morphologies.…”
Section: ■ Conclusionmentioning
confidence: 99%
“…Also, in the same context as the transferability of the conservative forces (i.e., the many-body CG PMF), thermodynamic transferability of dynamic properties should be addressed to impart a high fidelity CG model. This particular area has not been extensively explored at the current stage, yet several preliminary directions have provided potential directions: dynamical rescaling, , energy renormalization, and transfer learning using ML techniques …”
Section: Dynamics Of the Coarse-grained Modelsmentioning
confidence: 99%
“…The possibility of recovering reliable dynamical and mechanical properties from coarse-grained simulations is not yet fully established and should be pursued also in connection to adhesion problems. One recent encouraging example comes from the application of the “energy renormalization” coarse-graining approach to a biomimetic copolymer adhesive, poly­(catechol-styrene) . One specific feature of this method is that the nonbonded potentials are allowed to be temperature-dependent, to compensate for the loss in microscopic degrees of freedom implicit in coarse-graining.…”
Section: Models For Polymer Adhesionmentioning
confidence: 99%
“…One recent encouraging example comes from the application of the "energy renormalization" coarse-graining approach to a biomimetic copolymer adhesive, poly(catechol-styrene). 164 One specific feature of this method is that the nonbonded potentials are allowed to be temperature-dependent, to compensate for the loss in microscopic degrees of freedom implicit in coarsegraining. This allowed the authors to reproduce the dependence of both dynamical and mechanical properties of the underlying atomistic model (diffusion coefficients, segmental relaxation, elastic moduli, etc.)…”
Section: ■ Fundamentalsmentioning
confidence: 99%