Dissipative Particle Dynamics Simulation on Bonding Reaction Between Surface Modified Nanoparticles

Abstract

A simulation study was carried out by using dissipative particle dynamics (DPD) method to explore the effects of properties of coating chains, such as length, density, rigidity of polymer chains, as well as the distance between nanoparticles on bonding reaction of coating chains grafted onto nanoparticles. The results show that bonding ratios of coated chains strongly depend on the length and density of coating chains. For nanoparticles with different coating densities, the optimum chain length for bonding reaction are varied. The rigidity of coating chains exhibits vigorous effects on bonding reaction that highly depends on chain lengths. DPD simulation can be used to study the bonding reaction between coated nanoparticles, which may help experimental synthesis of nanocomposites with excellent properties.

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Correspondence to Peng Chen 陈鹏.

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Funded by the National Natural Science Foundation of China (Nos.20974001, 21174001, 51273001, and 51403001)

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Tang, W., Chen, P., Feng, X. et al. Dissipative Particle Dynamics Simulation on Bonding Reaction Between Surface Modified Nanoparticles. J. Wuhan Univ. Technol.-Mat. Sci. Edit. 34, 91–97 (2019). https://doi.org/10.1007/s11595-019-2020-3

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Key words

  • dissipative particle dynamics (DPD)
  • bonding reaction
  • surface modified nanoparticles
  • coating chains