Surface tension of water-alcohol mixtures from Monte Carlo simulations

被引：81
作者：
Biscay, F. [1 ]
Ghoufi, A. [2 ]
Malfreyt, P. [1 ]
机构：
[1] Univ Blaise Pascal, Clermont Univ, Lab Thermodynam & Interact Mol, CNRS,UMR 6272,LTIM, F-63000 Clermont Ferrand, France
[2] Univ Rennes 1, CNRS, Inst Phys Rennes, UMR 6251, F-35042 Rennes, France
来源：
JOURNAL OF CHEMICAL PHYSICS | 2011年 / 134卷 / 04期
关键词：
ANISOTROPIC UNITED ATOMS; MOLECULAR-DYNAMICS SIMULATIONS; LIQUID-VAPOR INTERFACE; EQUATION-OF-STATE; ELECTROSTATIC INTERACTIONS; PHASE-EQUILIBRIA; THERMODYNAMIC PROPERTIES; TRANSFERABLE POTENTIALS; BRANCHED ALKANES; PRESSURE TENSOR;
D O I：
10.1063/1.3544926
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Monte Carlo simulations are reported to predict the dependence of the surface tension of water-alcohol mixtures on the alcohol concentration. Alcohols are modeled using the anisotropic united atom model recently extended to alcohol molecules. The molecular simulations show a good agreement between the experimental and calculated surface tensions for the water-methanol and water-propanol mixtures. This good agreement with experiments is also established through the comparison of the excess surface tensions. A molecular description of the mixture in terms of density profiles and hydrogen bond profiles is used to interpret the decrease of the surface tension with the alcohol concentration and alcohol chain length. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3544926]
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页数：10
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