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: Grillo, D.A., Albano, J.M.R., Mocskos, E.E., Facelli, J.C., Pickholz, M., Ferraro, M.B.
Formato: JOUR
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: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
Descripción
Sumario: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).

Ejemplares similares