Molecular Dynamics Simulation Studies of the Density Proles of CF1 Water between (9-3) Lennard-Jones Walls

In: Journal of chemical physics, Jg. 106 (1997) ; Nr. 1, S. 388-391
ISSN: 0021-9606, 1089-7690
Zeitschriftenaufsatz / Fach: Chemie
Fakultät für Chemie
Abstract:
The results of molecular dynamics computer simulations of water laminae confined between two (9-3) Lennard-Jones walls are 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.