TITLE:
Extracting the Atomic Coordinates and Connectivity of Zirconia Nanotubes from PDB Files for Modelling in ANSYS
AUTHORS:
Ibrahim D. Muhammad, Mokhtar Awang
KEYWORDS:
Zirconia Nanotubes, Molecular Modelling, Python, ANSYS
JOURNAL NAME:
Advances in Nanoparticles,
Vol.3 No.3,
August
18,
2014
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.