Extracting the Atomic Coordinates and Connectivity of Zirconia Nanotubes from PDB Files for Modelling in ANSYS
By Ibrahim D Muhammad, and Et Al
Abstract
Zirconia in the form of nanotubes has potential for application in various areas. However, infor-mation 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 away out, the structure of (10, 10) zirconia nanotube is modeled using available crystal and mo-lecular software (
Material Studio
©
and
CrystalMaker
©
). The output in the form of PDB file is ex-ported into ANSYS by using a script developed in Python. The output contains only the atomic co-ordinates and connectivity pattern, which make the conversion process faster and more efficient compared to manual option used when performing similar task
