CAS OpenIR  > 中科院上海应用物理研究所2011-2019年
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
Source PublicationMOLECULAR SIMULATION
ISSN0892-7022
Volume43Issue:13-16Pages:1377-1384
Subtype期刊论文
AbstractThe 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.
KeywordSelf-assembled Monolayers Dynamics Simulations Mesoporous Silica Room-temperature Metal-surfaces Ordered Water Force-field Interfaces Adsorption Removal
DOI10.1080/08927022.2017.1353692
Indexed BySCI
WOS KeywordSELF-ASSEMBLED MONOLAYERS ; DYNAMICS SIMULATIONS ; MESOPOROUS SILICA ; ROOM-TEMPERATURE ; METAL-SURFACES ; ORDERED WATER ; FORCE-FIELD ; INTERFACES ; ADSORPTION ; REMOVAL
Language英语
WOS IDWOS:000416672600051
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/28629
Collection中科院上海应用物理研究所2011-2019年
Recommended Citation
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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