Role of coating agent in iron oxide nanoparticle formation in an aqueous dispersion: Experiments and simulation
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- 作者：Nirmalya Bachhar ; Rajdip Bandyopadhyaya<sup> ; sup><sup>rajdip@che.iitb.ac.in" class="auth_mail" title="E-mail the corresponding authorsup>
- 关键词：Kinetic Monte Carlo ; Nanoparticle ; Modeling ; Coprecipitation ; Coagulation ; Coating agent
- 刊名：Journal of Colloid and Interface Science
- 出版年：2016
- 出版时间：15 February 2016
- 年：2016
- 卷：464
- 期：Complete
- 页码：254-263
- 全文大小：1453 K
文摘
Iron oxide (Fe<sub>3sub>O<sub>4sub>) nanoparticle was synthesized by coprecipitation and was modeled and solved using a hybrid (discrete–continuous) model, based on a kinetic Monte Carlo (kMC) simulation scheme. The latter was combined with the constant number MC method, to improve both speed and accuracy of the simulation. Complete particle size distribution (PSD) from simulation matches very well with PSD of both uncoated and coated (with either polyacrylic acid or dextran) Fe<sub>3sub>O<sub>4sub> nanoparticles, obtained from our experiments. The model is general, as the time scales of various processes (nucleation, diffusion-growth and coagulation-growth) are incorporated in rate equations, while, input simulation parameters are experimentally measured quantities. With the help of the validated model, effect of coating agent on coagulation-growth was estimated by a single, fitted, coagulation-efficiency parameter. Our simulation shows that, logarithm of coagulation-efficiency scales linearly with logarithm of inverse of the molecular weight of the coating agent. With this scaling law, our model is able to a priori predict the experimental PSD of Fe<sub>3sub>O<sub>4sub> nanoparticles, synthesized with an even higher molecular weight of dextran.