title: Simulation of Actuation by Polymeric Polyelectrolyte Helicenes.
abstract: The potential of several peripherally substituted [6.3.1] helicenes to serve as linear actuators was investigated using molecular dynamics calculations. Reversible extension upon ionization of pendant functionality was observed in three of four cases. The largest extensions were obtained for molecules with amino groups or ionized phosphate groups attached directly to the helical backbone (extensions of 176 ± 4% and 184 ± 4%, respectively). Electrostatic forces and swelling drive the actuation.
authors.affiliation: University of Nevada, Reno, Department of Chemistry/216, Reno, Nevada 89557.
authors.forename: Pawel
authors.initials: P
authors.lastname: Rempala
authors.affiliation: University of Nevada, Reno, Department of Chemistry/216, Reno, Nevada 89557.
authors.forename: Benjamin T
authors.initials: BT
authors.lastname: King