Molecular dynamics of ions in two forms of an electroactive polymer.

Abstract:

:Molecular dynamics (MD) are performed in all-atom simulations of two polymer species based on polythiophene. In one case the amphiphilic polymer forms a monolayer interface between a vacuum and an aqueous layer containing ions. The electroactive nature of the polymer is invoked by conferring a negative charge on it to compensate for charge imbalance in the Na(+) and Cl(-) concentrations of the aqueous layer. The effects of hydrostatic pressure and charge imbalance on the stability of the monolayer are investigated. In another simulation a polythiophene oligomer is wound into a helix where it serves as an ion channel between two aqueous regions on both sides of a phospholipid bilayer membrane.

journal_name

Ann N Y Acad Sci

authors

Morton-Blake DA,Leith D

doi

10.1111/j.1749-6632.2009.04095.x

subject

Has Abstract

pub_date

2009-04-01 00:00:00

pages

105-16

eissn

0077-8923

issn

1749-6632

pii

NYAS04095

journal_volume

1161

pub_type

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