[Openmd-developers] sio2-or tio2 nanoparticle

[J Daniel Gezelter]

> On Oct 3, 2019, at 9:06 AM, sanchari bhatt <sanchari789byc at gmail.com> wrote:
> 
> Can we create Sio2 or Tio2 Nanoparticle using openmd??


Are you asking if you can simulate these particles, or if you can just create their structures?  If you just want their structures, you start with a cif file for the crystal structure you want, and then create a large repeated lattice in VESTA or CrystalMaker or Avogadro. Cutting any atoms that are outside of a particular radius from the origin will give you a spherical particle. However, nanoparticles of these materials may not be spherical at small sizes, and termination may matter, so you'll need to decide exactly what you are trying to create.  E.g. underlying lattice, particle shape, particle size, and surface termination.  Without this information, it would be hard to answer your question.

We are working on a force field for metal oxides like TiO2, but SiO2 can already be simulated using the BKS or BKS-modified force fields that come with OpenMD, so if you have a structure in mind, you can certainly simulate SiO2 particles with OpenMD.

Best regards,

 --Dan Gezelter




J. Daniel Gezelter
Professor and Director of Undergraduate Studies
Department of Chemistry and Biochemistry
University of Notre Dame

gezelter at nd.edu | (574) 631-7595 | http://gezelterlab.org