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Self-Consistent Field Lattice Model for Polymer Networks

[Image: see text] A lattice model based on polymer self-consistent field theory is developed to predict the equilibrium statistics of arbitrary polymer networks. For a given network topology, our approach uses moment propagators on a lattice to self-consistently construct the ensemble of polymer con...

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Autores principales: Tito, Nicholas B., Storm, Cornelis, Ellenbroek, Wouter G.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2017
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5746847/
https://www.ncbi.nlm.nih.gov/pubmed/29296030
http://dx.doi.org/10.1021/acs.macromol.7b01284
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author Tito, Nicholas B.
Storm, Cornelis
Ellenbroek, Wouter G.
author_facet Tito, Nicholas B.
Storm, Cornelis
Ellenbroek, Wouter G.
author_sort Tito, Nicholas B.
collection PubMed
description [Image: see text] A lattice model based on polymer self-consistent field theory is developed to predict the equilibrium statistics of arbitrary polymer networks. For a given network topology, our approach uses moment propagators on a lattice to self-consistently construct the ensemble of polymer conformations and cross-link spatial probability distributions. Remarkably, the calculation can be performed “in the dark”, without any prior knowledge on preferred chain conformations or cross-link positions. Numerical results from the model for a test network exhibit close agreement with molecular dynamics simulations, including when the network is strongly sheared. Our model captures nonaffine deformation, mean-field monomer interactions, cross-link fluctuations, and finite extensibility of chains, yielding predictions that differ markedly from classical rubber elasticity theory for polymer networks. By examining polymer networks with different degrees of interconnectivity, we gain insight into cross-link entropy, an important quantity in the macroscopic behavior of gels and self-healing materials as they are deformed.
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spelling pubmed-57468472017-12-31 Self-Consistent Field Lattice Model for Polymer Networks Tito, Nicholas B. Storm, Cornelis Ellenbroek, Wouter G. Macromolecules [Image: see text] A lattice model based on polymer self-consistent field theory is developed to predict the equilibrium statistics of arbitrary polymer networks. For a given network topology, our approach uses moment propagators on a lattice to self-consistently construct the ensemble of polymer conformations and cross-link spatial probability distributions. Remarkably, the calculation can be performed “in the dark”, without any prior knowledge on preferred chain conformations or cross-link positions. Numerical results from the model for a test network exhibit close agreement with molecular dynamics simulations, including when the network is strongly sheared. Our model captures nonaffine deformation, mean-field monomer interactions, cross-link fluctuations, and finite extensibility of chains, yielding predictions that differ markedly from classical rubber elasticity theory for polymer networks. By examining polymer networks with different degrees of interconnectivity, we gain insight into cross-link entropy, an important quantity in the macroscopic behavior of gels and self-healing materials as they are deformed. American Chemical Society 2017-12-05 2017-12-26 /pmc/articles/PMC5746847/ /pubmed/29296030 http://dx.doi.org/10.1021/acs.macromol.7b01284 Text en Copyright © 2017 American Chemical Society This is an open access article published under a Creative Commons Non-Commercial No Derivative Works (CC-BY-NC-ND) Attribution License (http://pubs.acs.org/page/policy/authorchoice_ccbyncnd_termsofuse.html) , which permits copying and redistribution of the article, and creation of adaptations, all for non-commercial purposes.
spellingShingle Tito, Nicholas B.
Storm, Cornelis
Ellenbroek, Wouter G.
Self-Consistent Field Lattice Model for Polymer Networks
title Self-Consistent Field Lattice Model for Polymer Networks
title_full Self-Consistent Field Lattice Model for Polymer Networks
title_fullStr Self-Consistent Field Lattice Model for Polymer Networks
title_full_unstemmed Self-Consistent Field Lattice Model for Polymer Networks
title_short Self-Consistent Field Lattice Model for Polymer Networks
title_sort self-consistent field lattice model for polymer networks
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5746847/
https://www.ncbi.nlm.nih.gov/pubmed/29296030
http://dx.doi.org/10.1021/acs.macromol.7b01284
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