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Record 22 of 20422
Molecular dynamics of the water liquid-vapor interface
External Online Source: doi:10.1021/j100303a002
Author and Affiliation:
Wilson, M. A.(University of California, Department of Chemistry, Berkeley 94720, United States)
Pohorille, A.
Pratt, L. R.
MacElroy, R. D. [Principal Investigator]
Abstract: The results of molecular dynamics calculations on the equilibrium interface between liquid water and its vapor at 325 K are presented. For the TIP4P model of water intermolecular pair potentials, the average surface dipole density points from the vapor to the liquid. The most common orientations of water molecules have the C2 nu molecular axis roughly parallel to the interface. The distributions are quite broad and therefore compatible with the intermolecular correlations characteristic of bulk liquid water. All near-neighbor pairs in the outermost interfacial layers are hydrogen bonded according to the common definition adopted here. The orientational preferences of water molecules near a free surface differ from those near rigidly planar walls which can be interpreted in terms of patterns found in hexagonal ice 1. The mean electric field in the interfacial region is parallel to the mean polarization which indicates that attention cannot be limited to dipolar charge distributions in macroscopic descriptions of the electrical properties of this interface. The value of the surface tension obtained is 132 +/- 46 dyn/cm, significantly different from the value for experimental water of 68 dyn/cm at 325 K.
Publication Date: Jan 01, 1987
Document ID:
20040089608
(Acquired Sep 07, 2004)
Subject Category: EXOBIOLOGY
Document Type: Journal Article
Publication Information: The Journal of physical chemistry (ISSN 0022-3654); Volume 91; 19; 4873-8
Publisher Information: United States
Contract/Grant/Task Num: NCA2-108
Description: In English
Distribution Limits: Unclassified; Publicly available; Unlimited
Rights: Copyright
NASA Terms: COMPUTERIZED SIMULATION; LIQUID-VAPOR INTERFACES; MODELS; MOLECULAR DYNAMICS; TEMPERATURE; WATER; EXOBIOLOGY; HYDROGEN; ICE; OXYGEN; PHYSICAL CHEMISTRY
Other Descriptors: COMPUTER SIMULATION; MODELS, CHEMICAL; TEMPERATURE; WATER/CHEMISTRY; CHEMISTRY, PHYSICAL; HYDROGEN/ANALYSIS; ICE; OXYGEN/ANALYSIS; SUPPORT, U.S. GOV'T, NON-P.H.S; NASA CENTER ARC; NASA DISCIPLINE EXOBIOLOGY; NASA DISCIPLINE NUMBER 52-20; NASA PROGRAM EXOBIOLOGY
Availability Source: Other Sources
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