A theoretical study of the interfacial properties of supercooled water

被引:15
作者
Feeney, MR [1 ]
Debenedetti, PG [1 ]
机构
[1] Princeton Univ, Dept Chem Engn, Princeton, NJ 08544 USA
关键词
D O I
10.1021/ie030361y
中图分类号
TQ [化学工业];
学科分类号
0817 ;
摘要
We investigate theoretically the interfacial properties of supercooled water, both with respect to the vapor-liquid and, for the first time, for the hypothesized low-temperature liquid-liquid transition. We use the van der Waals theory of interfaces, together with two closely related microscopic models of waterlike associating fluids. We find that the predicted interfacial tension associated with the vapor-liquid transition is 2 orders of magnitude larger than the corresponding liquid-liquid transition, and we explain this result largely in terms of the very different ranges of densities spanned by each transition. Anomalous behavior in the temperature dependence of the vapor-liquid interfacial tension is predicted in all cases. We obtain good agreement with experimental values for the thickness and tension of the vapor-liquid interface.
引用
收藏
页码:6396 / 6405
页数:10
相关论文
共 65 条
[1]   MOLECULAR-DYNAMICS SIMULATION OF THE ORTHOBARIC DENSITIES AND SURFACE-TENSION OF WATER [J].
ALEJANDRE, J ;
TILDESLEY, DJ ;
CHAPELA, GA .
JOURNAL OF CHEMICAL PHYSICS, 1995, 102 (11) :4574-4583
[2]   STRUCTURAL-CHANGES IN THE SURFACE OF WATER [J].
BEAGLEHOLE, D .
JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (19) :5091-5092
[3]   Is there a liquid-liquid phase transition in supercooled water? [J].
Bellissent-Funel, MC .
EUROPHYSICS LETTERS, 1998, 42 (02) :161-166
[4]  
Bernstein BC, 1997, WEATHER FORECAST, V12, P742, DOI 10.1175/1520-0434(1997)012<0742:TRBAIA>2.0.CO
[5]  
2
[6]   EQUILIBRIUM PROPERTIES OF WATER AND ITS LIQUID-VAPOR INTERFACE [J].
BESSELING, NAM ;
LYKLEMA, J .
JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (44) :11610-11622
[7]   An examination of the vapour-liquid interface of associating fluids using a SAFT-DFT approach [J].
Blas, FJ ;
Del Río, EM ;
De Miguel, E ;
Jackson, G .
MOLECULAR PHYSICS, 2001, 99 (22) :1851-1865
[8]   A MONTE-CARLO CALCULATION OF SURFACE-PROPERTIES OF WATER [J].
BORSTNIK, B ;
JANEZIC, D ;
AZMAN, A .
ACTA PHYSICA ACADEMIAE SCIENTIARUM HUNGARICAE, 1980, 48 (2-3) :297-302
[9]   COMPUTER-SIMULATION STUDY OF THE SURFACE POLARIZATION OF PURE POLAR LIQUIDS [J].
BRODSKAYA, EN ;
ZAKHAROV, VV .
JOURNAL OF CHEMICAL PHYSICS, 1995, 102 (11) :4595-4599
[10]   FREE ENERGY OF A NONUNIFORM SYSTEM .1. INTERFACIAL FREE ENERGY [J].
CAHN, JW ;
HILLIARD, JE .
JOURNAL OF CHEMICAL PHYSICS, 1958, 28 (02) :258-267