Van Hove function for diffusion in zeolites

Article Abstract:

A study was conducted to determine an approximation for the self-part of the van Hove function. The self-part of the function was obtained by MD simulation for the diffusion of methane in ZK4 and silicalite. The intermediate scattering function was then realized by Fourier transform in space of the van Hove function. Findings indicated that Fourier transform in yield generates the dynamic structure factor which can be examined against quasi-elastic neutron results.

Analysis, Fourier transformations, Fourier transforms

---

Molecular dynamics simulation of n-butane-methane mixtures in silicalite

Article Abstract:

A study was conducted to analyze the transport of n-butane-methane mixtures in the zeolite silicalite. Long molecular dynamics simulations were utilized to compute the diffusion tensor components for both species over a range of loadings and compositions. Experimental results indicated that n-butane molecules are forced to populate preferentially the gauche conformation during high methane concentrations.

Methane, Butane

---

Dynamics of n-butane-methane mixtures in silicalite, using quasielastic neutron scattering and molecular dynamics simulations

Article Abstract:

An investigation of the transport of n-butane-methane mixtures in the zeolite silicalite is presented. It was confirmed that diffusion arises through successive jumps between the interiors of adjacent channel segments.

Sorbic acid, Sorbates

Similar abstracts:

• Abstracts: On the water-carbon interaction for use in molecular dynamics simulations of graphite and carbon nanotubes. A computational study of molecular diffusion and dynamic flow through carbon nanotubes
• Abstracts: Molecular dynamics simulation of liquid 2-heptanone, pure and saturated with water. Molecular simulation of the interface between two immiscible electrolyte solutions
• Abstracts: Effect of ions on a dipalmitoyl phosphatidylcholine bilayer: a molecular dynamics simulation study. Calculated solvation free energies of amino acids in a dipolar approximation
• Abstracts: Neutron scattering study on dynamics of water molecules in MCM-41. X-ray diffraction study of water confined in mesoporous MCM-41 materials over a temperature range of 223-298 K
• Abstracts: Electrochemical reactions of lithium with transition metal mitride electrodes. Lithium ion diffusion behavior in laser-deposited TiO2 films

This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.