Effects of surface modification of Nano-SiO2 imbedded in organic matrix on interfacial accumulation of water molecules: an atomistic simulation study

doi:10.1016/j.surfin.2021.100942

IMR OpenIR

	Effects of surface modification of Nano-SiO2 imbedded in organic matrix on interfacial accumulation of water molecules: an atomistic simulation study
	Soleymanibrojeni, Mohammad 1,2; Shi, Hongwei 1; Liu, Fuchun 1; Han, En-Hou 1
通讯作者	Shi, Hongwei(hwshi@imr.ac.cn) ; Han, En-Hou(ehhan@imr.ac.cn)
	2021-04-01
发表期刊	SURFACES AND INTERFACES
ISSN	2468-0230
卷号	23 页码:13
摘要	Silica 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.
关键词	Silica nanoparticles Silane treatment Epoxy matrix Water at interface Water clusters Organic phase free volume
资助者	National Natural Science Foundation of China
DOI	10.1016/j.surfin.2021.100942
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[51571202]
WOS研究方向	Chemistry ; Materials Science ; Physics
WOS类目	Chemistry, Physical ; Materials Science, Coatings & Films ; Physics, Applied ; Physics, Condensed Matter
WOS记录号	WOS:000631858900001
出版者	ELSEVIER
引用统计	被引频次：1[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/161672
专题	中国科学院金属研究所
通讯作者	Shi, Hongwei; Han, En-Hou
作者单位	1.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
推荐引用方式 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.