Yukawa potentials in systems with partial periodic boundary conditions. I. Ewald sums for quasi-two-dimensional systems

Abstract

Yukawa potentials are often used as effective potentials for systems such as colloids, plasmas, etc. When the Debye screening length is large, the Yukawa potential tends to the non-screened Coulomb potential; in this small screening limit, or Coulomb limit, the potential is long-ranged. As is well known in computer simulation, a simple truncation of the long-ranged potential and the minimum image convention are insufficient to obtain accurate numerical data on systems. The Ewald method for bulk systems, i.e. with periodic boundary conditions in all three directions of space, has already been derived for the Yukawa potential [Molec. Phys. 88, 1357 (1996); J. Chem. Phys. 113, 10459 (2000)], but for systems with partial periodic boundary conditions, the Ewald sums have only recently been obtained [J. Chem. Phys. 126, 056101 (2007)]. In this paper, we provide a closed derivation of the Ewald sums for Yukawa potentials in systems with periodic boundary conditions in only two directions and for any value of the Debye length. Special attention is paid to the Coulomb limit and its relation to the electroneutrality of systems.

Keywords:

• Yukawa potentials
• Ewald sums
• Monte Carlo
• Electroneutrality
• Colloids

Acknowledgements

I acknowledge use of the computation facilities of the Institut du Développement et des Ressources en Informatique Scientifique (IDRIS) under project 72104. The computations were performed using an IBM Regatta Power 4. I am very grateful to D. Levesque, J.-J. Weis and J.-M. Caillol for useful and interesting discussions, and to V. Huet for her help with the preparation of the manuscript.