Diblock copolymer bilayers as model for polymersomes: A coarse grain approach

This paper presents a new model for polymersomes developed using a poly(ethylene oxide)-poly(butadiene) diblock copolymer bilayer. The model is based on a coarse-grained approach using the MARTINI force field. Since no MARTINI parameters exist for poly(butadiene), we have refined these parameters us...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Mocskos, Esteban Eduardo, Facelli, Julio César, Pickholz, Mónica Andrea, Ferraro, Marta Beatriz
Publicado: 2017
Materias:
Block copolymers
Butadiene
Ethylene
Polyethylene oxides
Polymers
Quantum theory
Coarse grain model
Coarse grains
Coarse-grained approaches
Molecular dynamics simulations
Polymer units
Quantum-mechanical calculation
Self-assemble
Weight fractions
Molecular dynamics
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v146_n24_p_Grillo
http://hdl.handle.net/20.500.12110/paper_00219606_v146_n24_p_Grillo
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_00219606_v146_n24_p_Grillo
record_format dspace
spelling paper:paper_00219606_v146_n24_p_Grillo2023-06-08T14:44:28Z Diblock copolymer bilayers as model for polymersomes: A coarse grain approach Mocskos, Esteban Eduardo Facelli, Julio César Pickholz, Mónica Andrea Ferraro, Marta Beatriz Block copolymers Butadiene Ethylene Polyethylene oxides Polymers Quantum theory Coarse grain model Coarse grains Coarse-grained approaches Molecular dynamics simulations Polymer units Quantum-mechanical calculation Self-assemble Weight fractions Molecular dynamics This paper presents a new model for polymersomes developed using a poly(ethylene oxide)-poly(butadiene) diblock copolymer bilayer. The model is based on a coarse-grained approach using the MARTINI force field. Since no MARTINI parameters exist for poly(butadiene), we have refined these parameters using quantum mechanical calculations and molecular dynamics simulations. The model has been validated using extensive molecular dynamics simulations in systems with several hundred polymer units and reaching up to 6 μs. These simulations show that the copolymer coarse grain model self-assemble into bilayers and that NPT and NP Nγ T ensemble runs reproduce key structural and mechanical experimental properties for different copolymer length chains with a similar hydrophilic weight fraction. © 2017 Author(s). Fil:Mocskos, E.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Facelli, J.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Pickholz, M. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2017 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v146_n24_p_Grillo http://hdl.handle.net/20.500.12110/paper_00219606_v146_n24_p_Grillo
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Block copolymers
Butadiene
Ethylene
Polyethylene oxides
Polymers
Quantum theory
Coarse grain model
Coarse grains
Coarse-grained approaches
Molecular dynamics simulations
Polymer units
Quantum-mechanical calculation
Self-assemble
Weight fractions
Molecular dynamics
spellingShingle Block copolymers
Butadiene
Ethylene
Polyethylene oxides
Polymers
Quantum theory
Coarse grain model
Coarse grains
Coarse-grained approaches
Molecular dynamics simulations
Polymer units
Quantum-mechanical calculation
Self-assemble
Weight fractions
Molecular dynamics
Mocskos, Esteban Eduardo
Facelli, Julio César
Pickholz, Mónica Andrea
Ferraro, Marta Beatriz
Diblock copolymer bilayers as model for polymersomes: A coarse grain approach
topic_facet Block copolymers
Butadiene
Ethylene
Polyethylene oxides
Polymers
Quantum theory
Coarse grain model
Coarse grains
Coarse-grained approaches
Molecular dynamics simulations
Polymer units
Quantum-mechanical calculation
Self-assemble
Weight fractions
Molecular dynamics
description This paper presents a new model for polymersomes developed using a poly(ethylene oxide)-poly(butadiene) diblock copolymer bilayer. The model is based on a coarse-grained approach using the MARTINI force field. Since no MARTINI parameters exist for poly(butadiene), we have refined these parameters using quantum mechanical calculations and molecular dynamics simulations. The model has been validated using extensive molecular dynamics simulations in systems with several hundred polymer units and reaching up to 6 μs. These simulations show that the copolymer coarse grain model self-assemble into bilayers and that NPT and NP Nγ T ensemble runs reproduce key structural and mechanical experimental properties for different copolymer length chains with a similar hydrophilic weight fraction. © 2017 Author(s).
author Mocskos, Esteban Eduardo
Facelli, Julio César
Pickholz, Mónica Andrea
Ferraro, Marta Beatriz
author_facet Mocskos, Esteban Eduardo
Facelli, Julio César
Pickholz, Mónica Andrea
Ferraro, Marta Beatriz
author_sort Mocskos, Esteban Eduardo
title Diblock copolymer bilayers as model for polymersomes: A coarse grain approach
title_short Diblock copolymer bilayers as model for polymersomes: A coarse grain approach
title_full Diblock copolymer bilayers as model for polymersomes: A coarse grain approach
title_fullStr Diblock copolymer bilayers as model for polymersomes: A coarse grain approach
title_full_unstemmed Diblock copolymer bilayers as model for polymersomes: A coarse grain approach
title_sort diblock copolymer bilayers as model for polymersomes: a coarse grain approach
publishDate 2017
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v146_n24_p_Grillo
http://hdl.handle.net/20.500.12110/paper_00219606_v146_n24_p_Grillo
work_keys_str_mv AT mocskosestebaneduardo diblockcopolymerbilayersasmodelforpolymersomesacoarsegrainapproach
AT facellijuliocesar diblockcopolymerbilayersasmodelforpolymersomesacoarsegrainapproach
AT pickholzmonicaandrea diblockcopolymerbilayersasmodelforpolymersomesacoarsegrainapproach
AT ferraromartabeatriz diblockcopolymerbilayersasmodelforpolymersomesacoarsegrainapproach
_version_ 1768542630117900288

Ejemplares similares