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Mesoscale Simulations of Polymer Solution Self-Assembly: Selection of Model Parameters within an Implicit Solvent Approximation

Coarse-grained modeling is an outcome of scientific endeavors to address the broad spectrum of time and length scales encountered in polymer systems. However, providing a faithful structural and dynamic characterization/description is challenging for several reasons, particularly in the selection of...

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Autores principales: Park, Juhae, Ramírez-Hernández, Abelardo, Thapar, Vikram, Hur, Su-Mi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8003785/
https://www.ncbi.nlm.nih.gov/pubmed/33808863
http://dx.doi.org/10.3390/polym13060953
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author Park, Juhae
Ramírez-Hernández, Abelardo
Thapar, Vikram
Hur, Su-Mi
author_facet Park, Juhae
Ramírez-Hernández, Abelardo
Thapar, Vikram
Hur, Su-Mi
author_sort Park, Juhae
collection PubMed
description Coarse-grained modeling is an outcome of scientific endeavors to address the broad spectrum of time and length scales encountered in polymer systems. However, providing a faithful structural and dynamic characterization/description is challenging for several reasons, particularly in the selection of appropriate model parameters. By using a hybrid particle- and field-based approach with a generalized energy functional expressed in terms of density fields, we explore model parameter spaces over a broad range and map the relation between parameter values with experimentally measurable quantities, such as single-chain scaling exponent, chain density, and interfacial and surface tension. The obtained parameter map allows us to successfully reproduce experimentally observed polymer solution assembly over a wide range of concentrations and solvent qualities. The approach is further applied to simulate structure and shape evolution in emulsified block copolymer droplets where concentration and domain shape change continuously during the process.
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spelling pubmed-80037852021-03-28 Mesoscale Simulations of Polymer Solution Self-Assembly: Selection of Model Parameters within an Implicit Solvent Approximation Park, Juhae Ramírez-Hernández, Abelardo Thapar, Vikram Hur, Su-Mi Polymers (Basel) Article Coarse-grained modeling is an outcome of scientific endeavors to address the broad spectrum of time and length scales encountered in polymer systems. However, providing a faithful structural and dynamic characterization/description is challenging for several reasons, particularly in the selection of appropriate model parameters. By using a hybrid particle- and field-based approach with a generalized energy functional expressed in terms of density fields, we explore model parameter spaces over a broad range and map the relation between parameter values with experimentally measurable quantities, such as single-chain scaling exponent, chain density, and interfacial and surface tension. The obtained parameter map allows us to successfully reproduce experimentally observed polymer solution assembly over a wide range of concentrations and solvent qualities. The approach is further applied to simulate structure and shape evolution in emulsified block copolymer droplets where concentration and domain shape change continuously during the process. MDPI 2021-03-19 /pmc/articles/PMC8003785/ /pubmed/33808863 http://dx.doi.org/10.3390/polym13060953 Text en © 2021 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Park, Juhae
Ramírez-Hernández, Abelardo
Thapar, Vikram
Hur, Su-Mi
Mesoscale Simulations of Polymer Solution Self-Assembly: Selection of Model Parameters within an Implicit Solvent Approximation
title Mesoscale Simulations of Polymer Solution Self-Assembly: Selection of Model Parameters within an Implicit Solvent Approximation
title_full Mesoscale Simulations of Polymer Solution Self-Assembly: Selection of Model Parameters within an Implicit Solvent Approximation
title_fullStr Mesoscale Simulations of Polymer Solution Self-Assembly: Selection of Model Parameters within an Implicit Solvent Approximation
title_full_unstemmed Mesoscale Simulations of Polymer Solution Self-Assembly: Selection of Model Parameters within an Implicit Solvent Approximation
title_short Mesoscale Simulations of Polymer Solution Self-Assembly: Selection of Model Parameters within an Implicit Solvent Approximation
title_sort mesoscale simulations of polymer solution self-assembly: selection of model parameters within an implicit solvent approximation
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8003785/
https://www.ncbi.nlm.nih.gov/pubmed/33808863
http://dx.doi.org/10.3390/polym13060953
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