Effect of water molecules on nanoscale wetting behaviour of molecular ethanol on hydroxylated SiO2 substrate
Nie, XC; Chen, JG; Sheng, N; Zeng, L; Yang, HJ; Wang, CL
2017
发表期刊MOLECULAR SIMULATION
ISSN0892-7022
卷号43期号:13-16页码:1377-1384
文章类型期刊论文
摘要The wettability property of silica (SiO2) substrate by the ethanol molecules may play important roles in nanomedicine and nanomaterials fabrication. In this paper, by molecular dynamics (MD) simulations, we show that ethanol molecules can form an ordered monolayer on hydroxylated beta-cristobalite SiO2 (1 1 1) substrate, therefore an ethanol droplet can form on this ordered monolayer. We found that water molecules could affect the formation of ethanol monolayer on SiO2 surface when the amount of water molecules is large, thus regulates the wetting transformation of ethanol molecules. The absorbed water molecules would disrupt the ordered ethanol monolayer and the ethanol molecules could not form the droplet.
关键词Self-assembled Monolayers Dynamics Simulations Mesoporous Silica Room-temperature Metal-surfaces Ordered Water Force-field Interfaces Adsorption Removal
DOI10.1080/08927022.2017.1353692
关键词[WOS]SELF-ASSEMBLED MONOLAYERS ; DYNAMICS SIMULATIONS ; MESOPOROUS SILICA ; ROOM-TEMPERATURE ; METAL-SURFACES ; ORDERED WATER ; FORCE-FIELD ; INTERFACES ; ADSORPTION ; REMOVAL
收录类别SCI
语种英语
WOS记录号WOS:000416672600051
引用统计
文献类型期刊论文
条目标识符http://ir.sinap.ac.cn/handle/331007/28629
专题中科院上海应用物理研究所2011-2018年
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GB/T 7714
Nie, XC,Chen, JG,Sheng, N,et al. Effect of water molecules on nanoscale wetting behaviour of molecular ethanol on hydroxylated SiO2 substrate[J]. MOLECULAR SIMULATION,2017,43(13-16):1377-1384.
APA Nie, XC,Chen, JG,Sheng, N,Zeng, L,Yang, HJ,&Wang, CL.(2017).Effect of water molecules on nanoscale wetting behaviour of molecular ethanol on hydroxylated SiO2 substrate.MOLECULAR SIMULATION,43(13-16),1377-1384.
MLA Nie, XC,et al."Effect of water molecules on nanoscale wetting behaviour of molecular ethanol on hydroxylated SiO2 substrate".MOLECULAR SIMULATION 43.13-16(2017):1377-1384.
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