Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7810428 | Journal of Molecular Structure | 2013 | 9 Pages |
Abstract
By using molecular dynamics in canonical ensemble (constant atom number, volume and temperature (NVT)) the adsorption of Sebacic Acid (SA) and 1,10-Decanediol (DD) respectively onto the surfaces of an iron-oxide nanoparticle is simulated. The nanoparticle is built by taking into account the inverse spinel structure of a stoichiometric magnetite and the valence of the iron ions (FeA2+FeB2+FeB2+ where A and B stand for tetrahedral and octahedral sites, respectively). This study serves to determine theoretically whether surfactants like SA or DD acts as a better stabilising agent for iron oxide nanoparticles of diameters ⩾2.6 nm. Transmission electron microscopy (TEM) and X-ray diffraction (XRD) measurements on iron oxide nanoparticles stabilised with SA- and DD surfactants were obtained and compared to the simulated results. Unagglomerated nanoparticles with well-defined edges were observed during TEM for DD stabilised particles and a smaller particle size could be calculated for these nanoparticles from XRD patterns. It is concluded that DD stabilises an iron-oxide nanoparticle better than SA because of the difference in the number of oxygen atoms on the respective functional groups.
Related Topics
Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
R.A. Harris, H. van der Walt, P.M. Shumbula,