A computer simulation of charged particles in solution. I. Technique and equilibrium properties

Abstract

A computer technique is presented for simulating the translational motion of ions in a liquid solution. In the model the diffusive motion of each ion is perturbed by the electrostatic force of the surrounding ions. Several polyelectrolyte systems of spherical polyions (10–50 Å in radius) and small ions (∼1 Å in radius) have been studied. For each system the polyion electrostatic shielding length and the average potential energy of each ion species was calculated. When the shielding length was sufficiently short, the computer results and the predictions of the zero polyion concentration Debye–Hückel theory were in good agreement.