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. 2010 Dec;16(12):1819-24.
doi: 10.1007/s00894-010-0673-0. Epub 2010 Mar 9.

Mesoscale simulation on patterned nanotube model for amphiphilic block copolymer

Shou-Hong Yang  1 , Yuen-Kit Cheng, Shi-Ling Yuan
Affiliations

Mesoscale simulation on patterned nanotube model for amphiphilic block copolymer

Shou-Hong Yang et al. J Mol Model. 2010 Dec.

Abstract

Self-assembly of AB diblock copolymer confined in concentric-cylindrical nanopores was studied using MesoDyn simulation. Our calculation shows that in this confined geometry a zoo of exotic structures can be formed. These structures include bicontinuous phases like carbon nanotube, imperfect single helixes and double helixes. Moreover, the dependence of the chain conformation on the volume fraction, concentration, the interactions between blocks and the diameter of the cylindrical pore are investigated. The results of these simulations can be used to predict the diblock copolymer morphologies confined in concentric-cylindrical nanopores and should be helpful in designing polymeric nanomaterials in the future.

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