This title appears in the Scientific Report :
2020
Please use the identifier:
http://hdl.handle.net/2128/24535 in citations.
Molecular Dynamics Simulations of Curcumin in the Interface Region of Triblock Copolymer Micelles
Molecular Dynamics Simulations of Curcumin in the Interface Region of Triblock Copolymer Micelles
In this work we present the results of an orientation analysis of a single tautomeric curcumin molecule in water and polymeric melts of poly(2-oxazoline) and poly(2-oxazine) based triblock copolymers. The results yield stacking of the aromatic phenyl rings for curcumin solvated in water, while showi...
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Personal Name(s): | Luft, Konstantin P. K. (Corresponding author) |
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Gekle, Stephan | |
Contributing Institute: |
John von Neumann - Institut für Computing; NIC |
Published in: |
NIC Symposium 2020 |
Imprint: |
Jülich
Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag
2020
|
Physical Description: |
289 - 296 |
Conference: | NIC Symposium 2020, Jülich (Germany), 2020-02-27 - 2020-02-28 |
Document Type: |
Contribution to a book Contribution to a conference proceedings |
Research Program: |
ohne Topic |
Series Title: |
Publication Series of the John von Neumann Institute for Computing (NIC) NIC Series
50 |
Link: |
OpenAccess OpenAccess |
Publikationsportal JuSER |
In this work we present the results of an orientation analysis of a single tautomeric curcumin molecule in water and polymeric melts of poly(2-oxazoline) and poly(2-oxazine) based triblock copolymers. The results yield stacking of the aromatic phenyl rings for curcumin solvated in water, while showing that the molecule is mostly prolate when solvated in the polymeric melts. The comparison of curcumin in the two different triblock copolymers however showed no significant difference in the two observed reaction coordinates $d$ and $O$. |