All-atom molecular dynamics simulation of acrylamide-based triblock copolymers with thermal responsive end blocks in a mixed salt solution containing divalent cations

2021 ◽  
Vol 200 ◽  
pp. 110780
Author(s):  
Sajad Rasouli ◽  
Seyed Majid Hashemianzadeh ◽  
Mohammad Reza Moghbeli
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Salt Solution ◽  
Triblock Copolymers ◽  
Divalent Cations ◽  
Dynamics Simulation ◽  
Mixed Salt

Characterization of molecular association of poly(2-oxazoline)s-based micelles with various epoxides and diols via the Flory–Huggins theory: a molecular dynamics simulation approach

2015 ◽  
Vol 17 (43) ◽  
pp. 29161-29170 ◽  
Author(s):  
Byeong Jae Chun ◽  
Jie Lu ◽  
Marcus Weck ◽  
Seung Soon Jang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Kinetic Resolution ◽  
Triblock Copolymers ◽  
Molecular Association ◽  
Dynamics Simulation ◽  
Simulation Approach ◽  
Hydrolytic Kinetic Resolution ◽  
Micelle Core

The hydrolytic kinetic resolution of epoxides has been performed in a shell-crosslinked micellar consisting of amphiphilic triblock copolymers based on poly(2-oxazline)s with Co(iii)-salens at the micelle core.

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