Polymer actuators from first principles

We investigate the structure and stability of novel molecular architectures based on the actuation of flexible calixarene hinges and conductive oligothiophenes. When oxidized the oligothiophenes drive the actuation via $\pi$-stacking. We investigate from first principles the components of this actuator, paying particular attention to the structure of the hinge, the energetics of $\pi$-stacking in charged oligothiophens, and environmental effects (i.e. solvation and counterions). Since $\pi$-stacking occurs in an oxidized state, the latter effects are of particular importance in screening long range Coulomb interactions and the concentration of the charge.