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Effects of surface modification of Nano-SiO2 imbedded in organic matrix on interfacial accumulation of water molecules: an atomistic simulation study
Soleymanibrojeni, Mohammad1,2; Shi, Hongwei1; Liu, Fuchun1; Han, En-Hou1
Corresponding AuthorShi, Hongwei(hwshi@imr.ac.cn) ; Han, En-Hou(ehhan@imr.ac.cn)
2021-04-01
Source PublicationSURFACES AND INTERFACES
ISSN2468-0230
Volume23Pages:13
AbstractSilica nanoparticles are used as additives to organic coatings to modify their properties. The interface of inorganic nanoparticles with an organic matrix can be a preferred location for accumulation of water. Surface treatment of nanoparticles with 3-glycidoxypropyltrimethylsilane (silane) is one way to reduce the water accumulation. In this work, using atomistic simulations (MD), we studied the effects of silane treatment on accumulation of water at the interface of nanoparticles. Three different epoxy phases and two methods of deposition of water were simulated. Water molecules were studied at two locations: (i) the interface of nano particles, and (ii) in the matrix of coatings. Additionally, the changes in the organic matrix due to surface treatment of nanoparticles were studied. The simulations show how silane treatment affects the interactions of water with nanoparticles in different epoxies, and also how silane treatment reduces the water accumulation in an organic matrix with nanoparticles.
KeywordSilica nanoparticles Silane treatment Epoxy matrix Water at interface Water clusters Organic phase free volume
Funding OrganizationNational Natural Science Foundation of China
DOI10.1016/j.surfin.2021.100942
Indexed BySCI
Languageen
Funding ProjectNational Natural Science Foundation of China[51571202]
WOS Research AreaChemistry ; Materials Science ; Physics
WOS SubjectChemistry, Physical ; Materials Science, Coatings & Films ; Physics, Applied ; Physics, Condensed Matter
WOS IDWOS:000631858900001
PublisherELSEVIER
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/161672
Collection中国科学院金属研究所
Corresponding AuthorShi, Hongwei; Han, En-Hou
Affiliation1.Chinese Acad Sci, Inst Met Res, CAS Key Lab Nucl Mat & Safety Assessment, Shenyang 110016, Peoples R China
2.Univ Sci & Technol China, Hefei 230026, Peoples R China
Recommended Citation
GB/T 7714
Soleymanibrojeni, Mohammad,Shi, Hongwei,Liu, Fuchun,et al. Effects of surface modification of Nano-SiO2 imbedded in organic matrix on interfacial accumulation of water molecules: an atomistic simulation study[J]. SURFACES AND INTERFACES,2021,23:13.
APA Soleymanibrojeni, Mohammad,Shi, Hongwei,Liu, Fuchun,&Han, En-Hou.(2021).Effects of surface modification of Nano-SiO2 imbedded in organic matrix on interfacial accumulation of water molecules: an atomistic simulation study.SURFACES AND INTERFACES,23,13.
MLA Soleymanibrojeni, Mohammad,et al."Effects of surface modification of Nano-SiO2 imbedded in organic matrix on interfacial accumulation of water molecules: an atomistic simulation study".SURFACES AND INTERFACES 23(2021):13.
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