Computer modeling of polymer stars in variable solvent conditions: a comparison of MD simulations, self-consistent field (SCF) modeling and novel hybrid Monte Carlo SCF approach

Soft Matter ◽  
2021 ◽  
Author(s):  
Alexander D. Kazakov ◽  
Varvara M. Prokacheva ◽  
Filip Uhlík ◽  
Peter Košovan ◽  
Frans A. M. Leermakers
Keyword(s):  
Monte Carlo ◽  
Hybrid Method ◽  
Mean Field ◽  
Md Simulations ◽  
Coarse Grained ◽  
Hybrid Monte Carlo ◽  
Mean Field Models ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

We present a hybrid method based on a combination of coarse-grained and mean-field models for simulation of polymer solutions.

scholarly journals A Hybrid Monte Carlo Self-Consistent Field Model of Physical Gels of Telechelic Polymers

2018 ◽  
Vol 14 (12) ◽  
pp. 6532-6543 ◽  
Author(s):  
J. Bergsma ◽  
F. A. M. Leermakers ◽  
J. M. Kleijn ◽  
J. van der Gucht
Keyword(s):  
Monte Carlo ◽  
Field Model ◽  
Telechelic Polymers ◽  
Hybrid Monte Carlo ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

scholarly journals Dual responsive PMEEECL–PAE block copolymers: a computational self-assembly and doxorubicin uptake study

RSC Advances ◽  
2020 ◽  
Vol 10 (6) ◽  
pp. 3233-3245 ◽  
Author(s):  
Amin Koochaki ◽  
Mohammad Reza Moghbeli ◽  
Sousa Javan Nikkhah ◽  
Alessandro Ianiro ◽  
Remco Tuinier
Keyword(s):  
Block Copolymers ◽  
Self Assembly ◽  
The Self ◽  
Coarse Grained ◽  
Dual Responsive ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Self Consistent Field Theory ◽  
Dynamics Simulations

The self-assembly behaviour of dual-responsive block copolymers and their ability to solubilize the drug doxorubicin is demonstrated using molecular dynamics simulations, coarse-grained force field simulations and self-consistent field theory.

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