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In this paper we present some simulation results about the behaviour of water molecules inside a single wall carbon nanotube (SWNT). We find that the confinement of water in an SWNT can induce a wave-like pattern distribution along the channel axis, similar phenomena are also observed in biological water channels. Carbon nanotubes(CNTs) can serve as simple nonpolar water channels. Molecular transport through narrow CNTs is highly collective because of tight hydrogen bonds in the protective environment of the pore. The hydrogen bond net is important for proton and other signal transports. The average dipoles of water molecules inside CNTs (7,7), (8,8) and (9,9) are discussed in detail. Simulation results indicate that the states of dipole are affected by the diameter of SWNT. The number of hydrogen bonds, the water–water interaction and water–CNT interaction are also studied in this paper.

Chessboard-like substrates are introduced in this paper, in order to study the diffusion-limited aggregation (DLA) and the motion of poly-atoms on heterogeneous surfaces. The effect of morphology of such substrates upon the cluster aggregation is investigated using the Monte Carlo simulation. It is found that the growth process and the cluster morphology are governed by the energetic topography of the substrates. Our simulation also indicate that the island density and the fractal dimension of the clusters depend strongly on the substrate topography and the activation energy.