Theoretical and numerical analysis of nano-actuators based on grafted polyelectrolytes in an electric field.

We analyze, theoretically and by means of molecular dynamics (MD) simulations, the generation of mechanical force by a polyelectrolyte (PE) chain grafted to a plane and exposed to an external electric field; the free end of the chain is linked to a deformable target body. Varying the field, one can alter the length of the non-adsorbed (bulk) part of the chain and hence the deformation of the target body and the arising force. We focus on the impact of added salt on the magnitude of the generated force, which is especially important for applications. In particular, we develop a simple variational theory for the double layer formed near electrodes to compute the electric field acting on the bulk part of the chain. Our theoretical predictions agree well with the MD simulations. Next, we study the effectiveness of possible PE-based nano-vices, comprised of two clenching planes connected by PEs exposed to an external electric field. We analyze a novel phenomenon - two-dimensional diffusion of a nano-particle, clenched between two planes, and introduce a quantitative criterion for clenching efficiency, the clenching coefficient. It is defined as a logarithm of the ratio of the diffusion coefficients of a free and clenched particle. Using first a microscopic counterpart of the Coulomb friction model, and then a novel microscopic model based on surface phonons, with the vibration direction normal to the surface, we calculate the clenching coefficient as a function of the external electric field. Our results demonstrate a dramatic decrease of the diffusion coefficient of a clenched nano-particle for the range of parameters relevant for applications; this proves the effectiveness of the PE-based nano-vices.