Molecular dynamics simulation has been performed to study the structure of water–methanol mixtures. Besides the evaluation of partial radial distribution functions describing the hydrogen-bonded structure of the mixtures with different composition, the statistical analysis of configurations was introduced resulting in a new insight in the clustering properties and topology of hydrogen-bonded network. The results have shown that mixtures of methanol

We present a review of our work on the dynamics of clathrate hydrates (gas hydrates). The experimental results obtained with inelastic neutron scattering are compared with molecular-dynamics calculations. The vibrations of the guest molecules and their coupling to the cages is found to depend critically on the size, shape and electrostatic properties of the encaged guest. Atoms like xenon, that are large enough to fill the cages, show close-to-harmonic

Molecular dynamics simulations have been performed for liquid formamide using two different types of potential model (OPLS, Cordeiro). The structural results obtained from simulation were compared to experimental (x-ray and neutron diffraction measurements) outcomes. A generally good agreement for both models examined has been found, but in the hydrogen bonded region (2.9 Å) the Cordeiro model shows a slightly better fit. Besides the evaluation

We have performed first-principles calculations on different (H2O)n dodecahedral (n=20) and tetrakaidecahedral (n=24) buckyball water clusters. A full geometrical optimization of representative isomers of these clusters is performed with and without the presence of Ar atoms inside the water cluster. In a number of cases a rearrangement of the H-bond network is observed. The cluster stability and the possible relation between their stability and the

The results of molecular dynamics simulations of a (0 0 1) methane clathrate hydrate surface interfaced with methane gas involving 2944 water and 512 methane molecules are reported for a temperature of 270 K. The water–water, water–methane and methane–methane interactions are evaluated using the flexible potential KKY. The program MXDORTO was used for the MD calculations and a newly developed code HBTOPOLOGY for the analysis of hydrogen bonds