Water‐like particles at surfaces. I. The uncharged, unpolarized surface Available to Purchase

Monte Carlo computations have been used to study the behavior of the TIPS2 model of water next to various surfaces. This paper reports on the model next to inert plane surfaces at 399 K. This study serves as a preliminary to studies of the model next to other surfaces especially interesting for electrochemistry; these are reported in an accompanying paper. Meanwhile the surface structure and polarization are examined and compared with those previously reported for other water models. There is a mild tendency to form an oriented ice structure near the surface, as had been found [C. Y. Lee, J. A. McCammon, and P. J. Rossky, J. Chem. Phys. 80, 4448 (1984)] for the ST2 model. Extremely vexing convergence problems were encountered, and as well an unexpected anisotropy of the angular distributions. The latter problem turns out to involve questions of the sample shape and boundary conditions and seems to have worrying implications even for simulations of homogeneous fluids of nonspherical particles.