Abstract:
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).
Registro:
Documento: |
Artículo
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Título: | Diblock copolymer bilayers as model for polymersomes: A coarse grain approach |
Autor: | Grillo, D.A.; Albano, J.M.R.; Mocskos, E.E.; Facelli, J.C.; Pickholz, M.; Ferraro, M.B. |
Filiación: | Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Buenos Aires, Argentina Instituto de Física de Buenos Aires (IFIBA), CONICET-Universidad de Buenos Aires, Buenos Aires, Argentina Departamento de Computación, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Buenos Aires, Argentina Centro de Simulación Computacional P/Aplic Tecnológicas, CONICET Godoy Cruz, Buenos Aires, 2390, Argentina Department of Biomedical Informatics, University of Utah, 421 Wakara Way, Salt Lake City, UT 84108, United States
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Palabras clave: | 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 |
Año: | 2017
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Volumen: | 146
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Número: | 24
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DOI: |
http://dx.doi.org/10.1063/1.4986642 |
Título revista: | Journal of Chemical Physics
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Título revista abreviado: | J Chem Phys
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ISSN: | 00219606
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CODEN: | JCPSA
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Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v146_n24_p_Grillo |
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Citas:
---------- APA ----------
Grillo, D.A., Albano, J.M.R., Mocskos, E.E., Facelli, J.C., Pickholz, M. & Ferraro, M.B.
(2017)
. Diblock copolymer bilayers as model for polymersomes: A coarse grain approach. Journal of Chemical Physics, 146(24).
http://dx.doi.org/10.1063/1.4986642---------- CHICAGO ----------
Grillo, D.A., Albano, J.M.R., Mocskos, E.E., Facelli, J.C., Pickholz, M., Ferraro, M.B.
"Diblock copolymer bilayers as model for polymersomes: A coarse grain approach"
. Journal of Chemical Physics 146, no. 24
(2017).
http://dx.doi.org/10.1063/1.4986642---------- MLA ----------
Grillo, D.A., Albano, J.M.R., Mocskos, E.E., Facelli, J.C., Pickholz, M., Ferraro, M.B.
"Diblock copolymer bilayers as model for polymersomes: A coarse grain approach"
. Journal of Chemical Physics, vol. 146, no. 24, 2017.
http://dx.doi.org/10.1063/1.4986642---------- VANCOUVER ----------
Grillo, D.A., Albano, J.M.R., Mocskos, E.E., Facelli, J.C., Pickholz, M., Ferraro, M.B. Diblock copolymer bilayers as model for polymersomes: A coarse grain approach. J Chem Phys. 2017;146(24).
http://dx.doi.org/10.1063/1.4986642