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

ANP > Vol.3 No.3, August 2014

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

HTML

Download as PDF (Size: 3642KB) PP. 92-98

DOI: 10.4236/anp.2014.33013 5,005 Downloads 6,570 Views Citations

Author(s)

Ibrahim D. Muhammad, Mokhtar Awang

Affiliation(s)

Mechanical Engineering Department, Universiti Teknologi PETRONAS, Seri Iskandar, Malaysia.

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.

KEYWORDS

Zirconia Nanotubes, Molecular Modelling, Python, ANSYS

Share and Cite:

Muhammad, I. and Awang, M. (2014) Extracting the Atomic Coordinates and Connectivity of Zirconia Nanotubes from PDB Files for Modelling in ANSYS. Advances in Nanoparticles, 3, 92-98. doi: 10.4236/anp.2014.33013.

Journals Menu

Follow SCIRP

	+1 323-425-8868
	customer@scirp.org
	+86 18163351462(WhatsApp)
	1655362766

	Paper Publishing WeChat

Journals Menu

Home

About SCIRP

Service

Policies