Viscosity and stress autocorrelation function in supercooled water: a molecular dynamics study

doi:10.1080/00268970210133477

	Viscosity and stress autocorrelation function in supercooled water: a molecular dynamics study
	Guo, GJ ; Zhang, YG ; Refson, K ; Zhao, YJ
刊名	MOLECULAR PHYSICS
	2002-08-01
卷号	100 期号:16 页码:2617-2627
ISSN号	0026-8976
DOI	10.1080/00268970210133477
文献子类	Article
英文摘要	Following Guo, G.-J., and Zhang, Y.-G., 2001, Molec. Phys., 99, 283, which calculates the bulk and shear viscosities of SPC/E water at 30degreesC and 0.999 g cm(3), further molecular dynamics simulations have been performed at state points of 0degreesC, -20degreesC, -40degreesC, and -60degreesC along an approximate isobar with the previous state point. SACF and BACF (stress autocorrelation functions related to shear and bulk viscosities, respectively) of high precision have been obtained and compared for their similarities and differences. Shear and bulk viscosities calculated from them showed an increased deviation from real water with decreasing temperature. These correlation functions were then fitted using a uniform two-step relaxation function including a fast oscillatory Kohlrausch law and a slow straightforward Kohlrausch law. The fitting parameters of SACF and BACF have been analysed in detail, and several interesting dynamic phenomena were observed. (1) The oscillation frequency of SACF (44 similar to 48 ps(-1)) for short time intervals agrees with the stretching mode of hydrogen bonds, while that of BACF (7 similar to 12 ps(1)) agrees with the bending mode of hydrogen bonds. (2) With decreasing temperature, the slow relaxation fraction of the BACF increases, while that of the SACF remains constant. (3) The exponents beta in the Kohlrausch laws with values greater than 1 are obtained for BACF at ambient temperatures. (4) With regard to both shear and bulk viscosities, the slow relaxation time largely increases with decreasing temperature, while the fast relaxation time slightly decreases. These phenomena are qualitatively explained and discussed.
WOS关键词	TIME-CORRELATION-FUNCTIONS ; LENNARD-JONES FLUID ; THERMAL TRANSPORT-COEFFICIENTS ; KINETIC GLASS-TRANSITION ; LIQUID WATER ; COLLECTIVE DYNAMICS ; SHEAR VISCOSITY ; BULK VISCOSITY ; SELF-DIFFUSION ; LOW-FREQUENCY
WOS研究方向	Physics
语种	英语
出版者	TAYLOR & FRANCIS LTD
WOS记录号	WOS:000177250400004
内容类型	期刊论文
源URL	[http://ir.iggcas.ac.cn/handle/132A11/77493]
专题	中国科学院地质与地球物理研究所
通讯作者	Zhang, YG
作者单位	1.Chinese Acad Sci, Inst Geol & Geophys, Beijing 100029, Peoples R China 2.Rutherford Appleton Lab, Didcot OX11 0QX, Oxon, England
推荐引用方式 GB/T 7714	Guo, GJ,Zhang, YG,Refson, K,et al. Viscosity and stress autocorrelation function in supercooled water: a molecular dynamics study[J]. MOLECULAR PHYSICS,2002,100(16):2617-2627.
APA	Guo, GJ,Zhang, YG,Refson, K,&Zhao, YJ.(2002).Viscosity and stress autocorrelation function in supercooled water: a molecular dynamics study.MOLECULAR PHYSICS,100(16),2617-2627.
MLA	Guo, GJ,et al."Viscosity and stress autocorrelation function in supercooled water: a molecular dynamics study".MOLECULAR PHYSICS 100.16(2002):2617-2627.