CAS OpenIR  > 多相复杂系统国家重点实验室
Molecular dynamics simulation on surface modification of carbon black with polyvinyl alcohol
Dong, Shijin; Yan, Juntao; Xu, Nan2; Xu, Jia; Wang, Hongyan1; Wang, HY
2011-05-01
Source PublicationSURFACE SCIENCE
ISSN0039-6028
Volume605Issue:9-10Pages:868-874
AbstractA 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.
KeywordSurface Modification Molecular Dynamics Simulation Mesoscopic Simulation Carbon Black Polyvinyl Alcohol
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1016/j.susc.2011.01.021
Indexed BySCI
Language英语
WOS KeywordPOLY(VINYL ALCOHOL) ; NANOPARTICLES FREE ; AQUEOUS-SOLUTION ; COMPATIBILITY ; MEDIA ; POLYMERIZATION ; METHACRYLATE) ; AGGREGATION ; COMPOSITES ; ADSORPTION
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Condensed Matter
WOS IDWOS:000290050600005
Citation statistics
Cited Times:23[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/5044
Collection多相复杂系统国家重点实验室
Corresponding AuthorWang, HY
Affiliation1.Jilin Univ, Dept Chem, Coll Chem, Changchun 130012, Peoples R China
2.Chinese Acad Sci, Inst Proc Engn, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Dong, Shijin,Yan, Juntao,Xu, Nan,et al. Molecular dynamics simulation on surface modification of carbon black with polyvinyl alcohol[J]. SURFACE SCIENCE,2011,605(9-10):868-874.
APA Dong, Shijin,Yan, Juntao,Xu, Nan,Xu, Jia,Wang, Hongyan,&Wang, HY.(2011).Molecular dynamics simulation on surface modification of carbon black with polyvinyl alcohol.SURFACE SCIENCE,605(9-10),868-874.
MLA Dong, Shijin,et al."Molecular dynamics simulation on surface modification of carbon black with polyvinyl alcohol".SURFACE SCIENCE 605.9-10(2011):868-874.
Files in This Item:
File Name/Size DocType Version Access License
20131106-948-复件 1-s2(1622KB)期刊论文出版稿限制开放CC BY-NC-SAApplication Full Text
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Dong, Shijin]'s Articles
[Yan, Juntao]'s Articles
[Xu, Nan]'s Articles
Baidu academic
Similar articles in Baidu academic
[Dong, Shijin]'s Articles
[Yan, Juntao]'s Articles
[Xu, Nan]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Dong, Shijin]'s Articles
[Yan, Juntao]'s Articles
[Xu, Nan]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.