Computer simulations and integral equation theory for the structure of salt-free rigid rod polyelectrolyte solutions: Explicit incorporation of counterions

Abstract

Computer simulations and polymer reference interaction site model (PRISM) integral equation theory calculations are presented for the structure of rod-like salt-free polyelectrolyte solutions where the counterions are incorporated explicitly. The PRISM theory with the closure is always in qualitative agreement, and sometimes in quantitative agreement, with the simulations for the pair correlation functions. The theory is qualitatively more accurate for correlation functions between like-charged species than it is for the correlation function between unlike-charged species.