Computer Simulations of charged systems

TL;DR

This paper reviews simulation methods for charged systems, including Monte Carlo and Molecular Dynamics, and discusses results on polyelectrolytes, counterion distributions, and colloidal overcharging.

Contribution

It provides a concise overview of simulation techniques and presents new findings on electrostatic phenomena in charged soft matter systems.

Findings

Counterion distribution in polyelectrolytes analyzed

Overcharging phenomenon explained electrostatically

Simulation methods for long-range interactions summarized

Abstract

In this brief contribution to the Proceedings of the NATO-ASI on ``Electrostatic Effects in Soft Matter and Biophysics'', which took place in Les Houches from Oct. 1-13, 2000, we summarize in short aspects of the simulations methods to study charged systems. After describing some basics of Monte Carlo and Molecular dynamics techniques, we describe a few methods to compute long range interactions in periodic systems. After a brief detour to mean-field models, we describe our results obtained for flexible polyelectrolytes in good and bad solvents. We follow with a description of the inhomogeneity of the counterion distribution around finite chains, and continue then with infinitely long, rodlike systems. The last part is devoted to the phenomenon of overcharging for colloidal particles and its explanation in terms of simple electrostatic arguments.