Investigation of Mechanical Properties of ZSM-5-based Materials through MD Simulations

Abstract

Mechanical properties of ZSM-5 zeolites are investigated through molecular dynamics simulation in this work. Negative thermal expansion (NTE) of ZSM-5 is observed and the mechanism of NTE at atomic scale is discussed. Effects of environment temperature and material defects are studied. It is shown that tensile strength decreases when the ambient temperature is increased. It is found that introducing defects into the material leads to lower tensile strength. With the onset of failure of the sample, there occurs a sudden drop of virial stress.

Keywords

Zeolites Negative thermal expansion Molecular dynamics.

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