Molecular dynamics-based approach to study the anisotropic self-diffusion of molecules in porous materials with multiple cage types: Application to H2 in losod

Article Abstract:

The anisotropic self-diffusion of molecular hydrogen in the multiple cage clathrasil losod (LOS) is modeled by means of molecular dynamics (MD) simulations. It is shown that the shape and volume of the cages have a significant effect on the hopping rates and further that even small deformations of the circular Si6O6 apertures have a large influence on the energetic barrier for hydrogen diffusion.

All Other Basic Inorganic Chemical Manufacturing, Silicon & Inorganic Compounds, Electric properties, Anisotropy, Molecular dynamics, Silicon compounds

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Reactive scattering of 1-5 eV O(super -1) in films of tetrahydrofuran

Article Abstract:

The study reports on 0-20 eV electron impact measurements of negative ion desorption from condensed films. It is shown that all of the OH(super -1) and some of the H(super -1) desorption yields are the result of reactive scattering of the 1-5 eV O(super -1) fragments produced initially by dissociative electron attachment (DEA) to O2.

Industrial Organic Chemicals, Cyclic Crude and Intermediate Manufacturing, Tetrahydrofuran, Electrons

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