Abstract

Karmous Mohamed Salah

In this paper, Molecular dynamics simulation based on energy minimization technique has been used to study the structural and mechanical properties of Sodalite zeolite. Various mechanical properties have been calculated, such as the elastic constants, bulk modulus, shear modulus, Young modulus along a, b and c directions, at ambient conditions. These results are compared with previous experimental data. Moreover the S- and P-wave velocities as well as Poisson’s ratio were also evaluated. Results reveal that Sodalite is quite compressible compared to the other zeolites and present an isotropic character . The ratio of the S- and P-wave velocities, which are key in the interpretation of seismic behaviours, gives Vp/Vs = 2 .03, a value in favorable agreement with experimental data. For the first time, the static (and high frequency) dielectric constant of sodalite is presented.

Zeolite; elastic constant; GULP; molecular dynamics

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