1. Polyelectrolyte Adsorption at a Conducting Interface: A Simulation Study Paul Van Tassel Dept. of Chemical Engineering, Yale University
Continuous polyelectrolyte adsorption under an applied potential -- where saturation is suppressed and film growth can continue up to hundreds of nanometers -- offers great opportunities (single component polyelectrolyte films of controlled mass realized in a single step), but raises many fundamental questions. Molecular simulation is used here to gain mechanistic and predictive insight into this promising yet curious phenomenon.
The effect of dielectric discontinuity on the electrostatic energy E (in kT) of two polyelectrolytes described as charged rods of linked beads with different length (Ns charged beads in each rod) in an ion free system.
Left and middle: Snapshots of Monte Carlo simulation with two polyelectrolyte molecules and their counterions at moderate and close separation. Right: An example of an energy landscape showing attraction to the (here) metallic substrate.