Journal
SURFACE SCIENCE
Volume 605, Issue 9-10, Pages 868-874Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.susc.2011.01.021
Keywords
Surface modification; Molecular dynamics simulation; Mesoscopic simulation; Carbon black; Polyvinyl alcohol
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Funding
- National Science Foundation of China [50573027, 50673032]
- Jilin University [20091018]
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A novel and reasonable model of carbon black (CB) was built to investigate the surface encapsulation modification of CB particles with polyvinyl alcohol (PVA) by molecular dynamic simulation. The modification process of PVA on CB surface was intuitively exhibited, which indicated that the encapsulation films were formed by stacking PVA molecules layer by layer on the surface of CB. The dispersion stability of unmodified and modified CB particles was compared both by simulation and by scanning electron microscope graphs. The simulation results indicated that surface modification had great effect on reducing the interaction energy of CB/water interface so as to alleviate agglomeration phenomenon significantly. Moreover, the influences of PVA amount on the morphology and the compatibility of PVA/CB interface were also investigated. The amount of PVA would neither influence the arrangement of single PVA molecule nor change the orientation of the single PVA layer but only decide the thickness of the modification film. Besides, the energy analysis results indicated that a suitable thickness of PVA coating could improve the dispersion stability of CB particles. (C) 2011 Elsevier B.V. All rights reserved.
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