Electrostatic interactions in dissipative particle dynamics using the Ewald sums.
J Chem Phys
; 125(22): 224107, 2006 Dec 14.
Article
em En
| MEDLINE
| ID: mdl-17176134
The electrostatic interactions in dissipative particle dynamics (DPD) simulations are calculated using the standard Ewald [Ann. Phys. 64, 253 (1921)] sum method. Charge distributions on DPD particles are included to prevent artificial ionic pair formation. This proposal is an alternative method to that introduced recently by Groot [J. Chem. Phys. 118, 11265 (2003)] where the electrostatic field was solved locally on a lattice. The Ewald method is applied to study a bulk electrolyte and polyelectrolyte-surfactant solutions. The structure of the fluid is analyzed through the radial distribution function between charged particles. The results are in good agreement with those reported by Groot for the same systems. We also calculated the radius of gyration of a polyelectrolyte in salt solution as a function of solution pH and degree of ionization of the chain. The radius of gyration increases with the net charge of the polymer in agreement with the trend found in static light scattering experiments of polystyrene sulfonate solutions.
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MEDLINE
Idioma:
En
Revista:
J Chem Phys
Ano de publicação:
2006
Tipo de documento:
Article
País de afiliação:
México
País de publicação:
Estados Unidos