Molecular dynamics simulation on surface modification of carbon black with polyvinyl alcohol

Dong, Shijin, Yan, Juntao, Xu, Nan, Xu, Jia, and Wang, Hongyan (2011) Molecular dynamics simulation on surface modification of carbon black with polyvinyl alcohol. Surface Science, 605 (9-10). pp. 868-874.

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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.

Item ID: 35163
Item Type: Article (Research - C1)
ISSN: 0039-6028
Keywords: surface modification; molecular dynamics simulation; mesoscopic simulation; carbon black; polyvinyl alcohol
Funders: National Science Foundation of China (NSFC), Graduate Innovation Fund of Jilin University (GIF)
Projects and Grants: NSFC Grant No. 50573027, NSFC Grant No. 50673032, GIF 20091018
Date Deposited: 15 Oct 2015 01:23
FoR Codes: 01 MATHEMATICAL SCIENCES > 0102 Applied Mathematics > 010299 Applied Mathematics not elsewhere classified @ 100%
SEO Codes: 96 ENVIRONMENT > 9699 Other Environment > 969999 Environment not elsewhere classified @ 100%
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