Urea-Induced Drying of Hydrophobic Nanotubes: Comparison of Different Urea Models

CORC > 上海应用物理研究所 > 中国科学院上海应用物理研究所 > 中科院上海应用物理研究所2011-2017年

	Urea-Induced Drying of Hydrophobic Nanotubes: Comparison of Different Urea Models
	Xiu, Peng（休鹏） ; Yang, Zaixing ; Zhou, Bo ; Das, Payel ; Fang, Haiping（方海平） ; Zhou, Ruhong
刊名	JOURNAL OF PHYSICAL CHEMISTRY B
	2011
卷号	115 期号:12 页码:2988
ISSN号	1520-6106
英文摘要	In a previous study, we performed the molecular dynamics (MD) simulations of various carbon nanotubes solvated in 8 M urea and observed a striking phenomenon of urea-induced drying of hydrophobic nanotubes, which resulted from the stronger dispersion interaction of urea than water with nanotube (Das, P.; Zhou, R. H. J. Phys. Chem. B 2010, 114, 5427-5430). In this paper, we have compared five different urea models to investigate if the above phenomenon is sensitive to the urea models used. We demonstrate through MD simulations that the drying phenomenon and its physical mechanism are qualitatively independent of the urea models. Consistent with our previous study, our current analyses with both interaction potential energy and association free energy indicate that there is a "dry state" inside the carbon nanotubes, which is caused by the urea's preferential binding to nanotubes through stronger dispersion interactions. These results also have implications for understanding the urea-induced protein denaturation by providing further evidence of the potential existence of a "dry globule"-like transient state during protein unfolding and the "direct interaction mechanism" (whereby urea attacks protein directly, rather than disrupts water structure as a "water breaker"). In addition, our study highlights the crucial role of dispersion interaction in the selective absorption of molecules in hydrophobic nanopores and may have significance for nanoscience and nanotechnology.
收录类别	SCI
语种	英语
WOS记录号	WOS:000288644700036
公开日期	2012-07-04
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/9613]
专题	上海应用物理研究所_中科院上海应用物理研究所2011-2017年
推荐引用方式 GB/T 7714	Xiu, Peng,Yang, Zaixing,Zhou, Bo,et al. Urea-Induced Drying of Hydrophobic Nanotubes: Comparison of Different Urea Models[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2011,115(12):2988.
APA	Xiu, Peng,Yang, Zaixing,Zhou, Bo,Das, Payel,Fang, Haiping,&Zhou, Ruhong.(2011).Urea-Induced Drying of Hydrophobic Nanotubes: Comparison of Different Urea Models.JOURNAL OF PHYSICAL CHEMISTRY B,115(12),2988.
MLA	Xiu, Peng,et al."Urea-Induced Drying of Hydrophobic Nanotubes: Comparison of Different Urea Models".JOURNAL OF PHYSICAL CHEMISTRY B 115.12(2011):2988.