Premium
Molecular Dynamics of Ions in Two Forms of an Electroactive Polymer
Author(s) -
MortonBlake D. A.,
Leith Darren
Publication year - 2009
Publication title -
annals of the new york academy of sciences
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.712
H-Index - 248
eISSN - 1749-6632
pISSN - 0077-8923
DOI - 10.1111/j.1749-6632.2009.04095.x
Subject(s) - polythiophene , monolayer , molecular dynamics , polymer , bilayer , aqueous solution , ion , oligomer , chemistry , chemical physics , lipid bilayer , hydrostatic pressure , membrane , materials science , conductive polymer , polymer chemistry , computational chemistry , organic chemistry , thermodynamics , biochemistry , physics
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.