Molecular dynamics simulation studies of the density profiles of water between (9-3) Lennard-Jones walls

The results of molecular dynamics computer simulations of water laminae confined between two (9-3) Lennard-Jones walls art reported. The interaction potential is identical to the one used in a recent singlet integral equation study [M. J. Booth, D.-M. Duh, and A. D. J. Haymet, J. Chem. Phys. 101, 7925 (1994)]. In the simulation studies the internal pressure, system size, and the treatment of long-range Coulomb interactions has been varied. Large density oscillations similar to the integral equation results have not been observed. Simulated pair correlation functions are found to exhibit only little anisotropy near the interface. (C) 1997 American Institute of Physics.