CAS OpenIR  > 中科院上海应用物理研究所2004-2010年
Hydration and dewetting near graphite-CH(3) and graphite-COOH plates
Li, JY; Liu, T; Li, X; Ye, L; Chen, HJ; Fang, HP(方海平); Wu, ZH(吴国忠); Zhou, RH; Zhou, RH (reprint author), Zhejiang Univ, Dept Phys, Hangzhou 310027, Peoples R China
2005
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY B
ISSN1520-6106
Volume109Issue:28Pages:13639
AbstractThe dynamics of water near the nanoscale hydrophobic (graphite-CH(3)) and hydrophilic (graphite-COOH) plates has been studied in detail with molecular dynamics simulations in this paper. It is shown that these designed surfaces (by growing a layer of methyl or carboxyl groups on top of graphite) can have a significant impact on the neighboring water dynamics, with the hydrophilic carboxyl surface having even more profound effects. The water hydrogen bond lifetime is much longer near both types of surfaces than that in the bulk, while on the other hand the water diffusion constant is much smaller than that in the bulk. The difference in the diffusion constant can be as large as a factor of 8 and the difference in the hydrogen bond lifetime can be as large as a factor of 2, depending on the distance from the surface. Furthermore, the water molecules in the first solvation shell of surface atoms show a strong bias in hydroxyl group orientation near the surface, confirming some of the previous findings. Finally, the possible water dewetting transition between two graphite-CH(3) plates and the effect of the strength of the solute-solvent attractions on the water drying transition are investigated. The relationship among the dewetting transition critical distance, van der Waals potential well depth, and water contact angle on the graphite-CH(3) surface is also analyzed on the basis of a simple macroscopic theory, which can be used to predict the dewetting transition critical distance.
Subject AreaChemistry
Indexed Bysci
Language英语
Funding Project应物所项目组
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/8073
Collection中科院上海应用物理研究所2004-2010年
Corresponding AuthorZhou, RH (reprint author), Zhejiang Univ, Dept Phys, Hangzhou 310027, Peoples R China
Recommended Citation
GB/T 7714
Li, JY,Liu, T,Li, X,et al. Hydration and dewetting near graphite-CH(3) and graphite-COOH plates[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2005,109(28):13639.
APA Li, JY.,Liu, T.,Li, X.,Ye, L.,Chen, HJ.,...&Zhou, RH .(2005).Hydration and dewetting near graphite-CH(3) and graphite-COOH plates.JOURNAL OF PHYSICAL CHEMISTRY B,109(28),13639.
MLA Li, JY,et al."Hydration and dewetting near graphite-CH(3) and graphite-COOH plates".JOURNAL OF PHYSICAL CHEMISTRY B 109.28(2005):13639.
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