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 lamina e confined between two (9-3) Lennard-Jones walls art reported. The int eraction potential is identical to the one used in a recent singlet in tegral 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 intera ctions has been varied. Large density oscillations similar to the inte gral equation results have not been observed. Simulated pair correlati on functions are found to exhibit only little anisotropy near the inte rface. (C) 1997 American Institute of Physics.