abstract

• The use of Ewald summation schemes for calculating long-range Coulomb interactions, originally applied to ionic crystalline solids, is a very common practice in molecular simulations of charged fluids at present. Such a choice imposes an artificial periodicity which is generally absent in the liquid state. In this paper we propose a simple analytical O(N2) method which is based on Gauss%27s law for computing exactly the Coulomb interaction between charged particles in a simulation box, when it is averaged over all possible orientations of a surrounding infinite lattice. This method mitigates the periodicity typical of crystalline systems and it is suitable for numerical studies of ionic liquids, charged molecular fluids, and colloidal systems with Monte Carlo and molecular dynamics simulations. © 2011 American Physical Society.
• The use of Ewald summation schemes for calculating long-range Coulomb interactions, originally applied to ionic crystalline solids, is a very common practice in molecular simulations of charged fluids at present. Such a choice imposes an artificial periodicity which is generally absent in the liquid state. In this paper we propose a simple analytical O(N2) method which is based on Gauss's law for computing exactly the Coulomb interaction between charged particles in a simulation box, when it is averaged over all possible orientations of a surrounding infinite lattice. This method mitigates the periodicity typical of crystalline systems and it is suitable for numerical studies of ionic liquids, charged molecular fluids, and colloidal systems with Monte Carlo and molecular dynamics simulations. © 2011 American Physical Society.

authors

• Guerrero García Guillermo Iván
• Olvera De La Cruz M.
• Vernizzi G.

publication date

• 2011-01-01

funding provided via

• National Science Foundation, NSF  Grant

published in

• Physical Review E - Statistical, Nonlinear, and Soft Matter Physics  Journal

keywords

• Artificial periodicity; Charged fluids; Colloidal system; Crystalline solids; Crystalline systems; Ewald summations; Gauss's law; Infinite lattices; Liquid state; Long-range Coulomb interaction; Molecular dynamics simulations; Molecular fluid; Molecular simulations; MONTE CARLO; Numerical studies; Simulation boxes; Coulomb interactions; Crystalline materials; Ionic liquids; Molecular dynamics; Monte Carlo methods; Numerical methods; Fluids

Digital Object Identifier (DOI)

• 10.1103/PhysRevE.84.016707

start page

end page

volume

• 84

issue

• 1