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...
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00219606_v146_n24_p_Grillo |
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todo:paper_00219606_v146_n24_p_Grillo2023-10-03T14:24:36Z Diblock copolymer bilayers as model for polymersomes: A coarse grain approach Grillo, D.A. Albano, J.M.R. Mocskos, E.E. Facelli, J.C. Pickholz, M. Ferraro, M.B. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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 |
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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 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 |
| 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). |
| format |
JOUR |
| author |
Grillo, D.A. Albano, J.M.R. Mocskos, E.E. Facelli, J.C. Pickholz, M. Ferraro, M.B. |
| author_facet |
Grillo, D.A. Albano, J.M.R. Mocskos, E.E. Facelli, J.C. Pickholz, M. Ferraro, M.B. |
| author_sort |
Grillo, D.A. |
| 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 |
| url |
http://hdl.handle.net/20.500.12110/paper_00219606_v146_n24_p_Grillo |
| work_keys_str_mv |
AT grilloda diblockcopolymerbilayersasmodelforpolymersomesacoarsegrainapproach AT albanojmr diblockcopolymerbilayersasmodelforpolymersomesacoarsegrainapproach AT mocskosee diblockcopolymerbilayersasmodelforpolymersomesacoarsegrainapproach AT facellijc diblockcopolymerbilayersasmodelforpolymersomesacoarsegrainapproach AT pickholzm diblockcopolymerbilayersasmodelforpolymersomesacoarsegrainapproach AT ferraromb diblockcopolymerbilayersasmodelforpolymersomesacoarsegrainapproach |
| _version_ |
1807324523995856896 |