Extracting the Atomic Coordinates and Connectivity of Zirconia Nanotubes from PDB Files for Modelling in ANSYS

Abstract

Zirconia in the form of nanotubes has potential for application in various areas. However, information on structural and mechanical properties of zirconia nanotubes is not easily available and/or limited in scope. This challenge requires multi-scale numerical modeling and simulation. As a way out, the structure of (10, 10) zirconia nanotube is modeled using available crystal and molecular software (Material Studio© and CrystalMaker©). The output in the form of PDB file is exported into ANSYS by using a script developed in Python. The output contains only the atomic coordinates and connectivity pattern, which make the conversion process faster and more efficient compared to manual option used when performing similar task.