COMMENTS ON THE NUMERICAL SIMULATIONS OF ELECTROLYTES IN PERIODIC BOUNDARY-CONDITIONS

Relying on the article of de Leeuw, Perram, and Smith [Proc. R. Soc. L ondon, Ser. A 373, 27 (1980)] we justify the expression of the Hamilto nian actually used in the numerical simulations of electrolyte solutio ns in a periodic geometry. It involves the itinerant dipole moment M(i ) of the charges rather than the electric moment M(B) of the simulatio n box. The vector M(i) is defined as the electric moment of the partic les which were in the simulation box at t=0 and may have diffused away in the neighboring cells in the course of the simulation. Some commen ts on Stillinger-Lovett conditions are included.