Formation of low-density water clusters in the silicalite-1 cage: a molecular dynamics study

Article Abstract:

The dynamical and structural properties of water molecules inside the siliceous ZSM-5 at various loadings are presented with the aim of obtaining an understanding at the molecular level. The ab initio fitted water/silicalite-1 model based on quantum chemical methods is used and the results reveal that the water structure inside the silicalite-1 cages changes dramatically as a function of loading and that the probability of water molecules residing in a straight channel is always higher than that of residing in the sinusoidal channels.

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Diffusion of a mixture of methane and xenon in silicalite: a molecular dynamics study of pulsed field gradient nuclear magnetic resonance experiments

Article Abstract:

A study was conducted to analyze the diffusion of a mixture of methane and xenon in the zeolite silicalite using molecular dynamics simulations and pulsed field gradient nuclear magnetic resonance. The interactions were modeled by 12-6 Lennard-Jones pair potentials. Experimental results indicated that the limited rnage of the spin-echo attenuation and the finite contribution of long-range and restricted diffusion hindered the determination of the principal values of the diffusion tensor.

Analysis, Usage, Methane, Nuclear magnetic resonance, Zeolites, Xenon

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How many water molecules in the hydration shell of 18-Crown-6 ? Monte carlo simulations based on ab initio-derived potential energy surface

Article Abstract:

The solvation structure of 1,4,7,10,13,16-hexaocyclooctadecane (18-crown-6) in aqueous solution had been investigated using the Metropolis Monte Carlo scheme. Simulations had been performed for a system containing one 18-crown-6 molecule and 500 molecules. An intermolecular potential function between 18-crown-6 and water was newly developed, on the basis of ab initio calculations.

Molecules, Structure

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