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Bottom: the structure of Li-ABW as seen from the c axis left and a side view of one water molecule chain right. Symbols of the elements: small white spheres: H; Small black spheres: Li; medium gray spheres: O; large dark gray spheres: Al and Si. Figure 2 Mean square displacements MSDs of water molecules for different number of molecules per channel n computed with respect to the center of mass of the molecules contained in each channel.

Circles solid lines , squares dashed lines , and triangles dotted lines correspond to increasing times at which the propagators are evaluated from the simulations theoretical models. The same meaning applies to Figs.


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Figure 5 MSDs of water molecules along the channel axis short times evaluated from MD simulations symbols and using the propagator computed from Eq. In Eq. Figure 11 MSDs of water molecules along the channel axis long times evaluated from MD simulations symbols and using the propagators computed from Eq.

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Computer Modelling of Microporous Materials by Catlow & Richard

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Results are shown for lattice-gases where the local free energy can be computed exactly and for a system of Lennard-Jones particles under the effect of a static confining field. Article Metrics Views.

Computer Modelling of Microporous Materials - C Richard A Catlow - Bok () | Bokus

Web of Science. ISI 1. Please Note: The number of views represents the full text views from December to date. Article views prior to December are not included. Monte-Carlo-simulaties van de adsorptie van methaan in zeolieten 9.

Computer simulations in the Gibbs ensemble 8. Vapour-liquid equilibria for Stockmayer fluids 7.

(ebook) Computer Modelling of Microporous Materials

Molecular dynamics simulations of amphiphilic molecules at a liquid-liquid interface 6. Monte Carlo simulations on the relation between the structure and properties of zeolites: The adsorption of small hydrocarbons 5. Evidence of phase separation in mixture of Lennard-Jones and Stockmayer fluids 4. A new approach for calculating the accessible volume in equations of state for mixtures I. Theory and implementation in the van der Waals equation of state 3.

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A new approach for calculating the accessible volume in equations of state for mixtures II. Application to Lennard-Jones mixtures 2. Influence of the density of the solvent on the static and dynamic properties of star polymers 1.