Molecular dynamics simulation of interfaces and surfaces in structures derived from [formula omitted] and ZSM-5 crystallites

Abstract

We investigated structures derived from α ‐ quartz ‐ and ZSM-5-crystallites in different orientations and combinations. Gaps are introduced into the configurations in order to produce surfaces. However, interfaces can be formed by coalescence of surfaces. The structural and thermal properties of the thus generated interfaces and of the remaining surfaces are qualitatively discussed. Applying different sizes of the gaps between the structures allowed the monitoring of structural changes, partial pair-correlation functions and bond-angle distributions. Furthermore, we discuss the influence of the thermal or temperature distribution in the thus constructed materials. We report about the qualitative differences using both constant temperatures and temperature gradients.