Studies of high density water films by computer simulation

Abstract

Monte Carlo (N.V.T.) simulations have been carried out on model systems representing films of water of thickness ∼ 13 Å at 298 and 363 K. The water-water potential was cut off at 9·3 Å and a correction for this truncation was made using a modified reaction field method. Simulations were also carried out at 298 K on uniform water having the same density (1·5 g cm^-3) as the central section of the film. Pair distribution functions for this section were identical with those for uniform water, but differences were observed for the outer sections. The singlet distribution for dipole orientations suggests a value of 0·08 V at 298K for the surface potential. The internal energy and heat capacity results for the film can be interpreted in the light of those obtained for the uniform system.