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Bachhar N, Bandyopadhyaya R. Role of coating agent in iron oxide nanoparticle formation in an aqueous dispersion: Experiments and simulation. J Colloid Interface Sci. 2015;464:254-63doi: 10.1016/j.jcis.2015.11.006.
Bachhar, N., & Bandyopadhyaya, R. (2016). Role of coating agent in iron oxide nanoparticle formation in an aqueous dispersion: Experiments and simulation. Journal of colloid and interface science, 464254-63. https://doi.org/10.1016/j.jcis.2015.11.006
Bachhar, Nirmalya, and Bandyopadhyaya, Rajdip. "Role of coating agent in iron oxide nanoparticle formation in an aqueous dispersion: Experiments and simulation." Journal of colloid and interface science vol. 464 (2016): 254-63. doi: https://doi.org/10.1016/j.jcis.2015.11.006
Bachhar N, Bandyopadhyaya R. Role of coating agent in iron oxide nanoparticle formation in an aqueous dispersion: Experiments and simulation. J Colloid Interface Sci. 2016 Feb 15;464:254-63. doi: 10.1016/j.jcis.2015.11.006. Epub 2015 Nov 04. PMID: 26624531.
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J Colloid Interface Sci. 2016 Feb 15;464:254-63. doi: 10.1016/j.jcis.2015.11.006. Epub 2015 Nov 04.

Role of coating agent in iron oxide nanoparticle formation in an aqueous dispersion: Experiments and simulation.

Journal of colloid and interface science

Nirmalya Bachhar, Rajdip Bandyopadhyaya

Affiliations

  1. Department of Chemical Engineering, Indian Institute of Technology Bombay, Powai, Mumbai 400076, India.
  2. Department of Chemical Engineering, Indian Institute of Technology Bombay, Powai, Mumbai 400076, India. Electronic address: [email protected].

PMID: 26624531 DOI: 10.1016/j.jcis.2015.11.006

Abstract

Iron oxide (Fe3O4) 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) Fe3O4 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 Fe3O4 nanoparticles, synthesized with an even higher molecular weight of dextran.

Copyright © 2015 Elsevier Inc. All rights reserved.

Keywords: Coagulation; Coating agent; Coprecipitation; Kinetic Monte Carlo; Modeling; Nanoparticle

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