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]

引用

页数：10

共 50 条

[21] On the hydrophobic effect in water-alcohol mixtures
Catalan, Javier
Diaz-Oliva, Cristina
Garcia-Blanco, Francisco
CHEMICAL PHYSICS, 2019, 527
[22] ELECTROLYTE DIFFUSION IN WATER-ALCOHOL MIXTURES
LEAIST, DG
LYONS, PA
JOURNAL OF SOLUTION CHEMISTRY, 1981, 10 (02) : 95 - 110
[23] From structure to surface tension of small silicon clusters by Quantum Monte Carlo simulations
Brito, B. G. A.
Hai, G. -Q.
Candido, L.
SURFACE SCIENCE, 2024, 747
[24] Pervaporation of water-alcohol mixtures and acetic acid-water mixtures
Van Baelen, D
Van der Bruggen, B
Van den Dungen, K
Degreve, J
Vandecasteele, C
CHEMICAL ENGINEERING SCIENCE, 2005, 60 (06) : 1583 - 1590
[25] Surface Tension of Mixtures of Ethyl Alcohol and Water.
Seemann, F.W.
PTB - Mitteilungen Forschen und Prufen, 1981, 91 (02): : 95 - 100
[26] Surface tension of alcohol-water mixtures.
Valentiner, S.
Hohls, H. W.
ZEITSCHRIFT FUR PHYSIK, 1937, 108 (1-2): : 101 - 106
[27] The Structure of Hydroxylamine - Water Mixtures. Results of Monte Carlo Simulations
Vizoso, S.
Rode, B. M.
Zeitschrift fuer Naturforschung. Section A: Physical Sciences, 1995, 50 (2-3):
[28] THE STRUCTURE OF HYDROXYLAMINE - WATER MIXTURES - RESULTS OF MONTE-CARLO SIMULATIONS
VIZOSO, S
RODE, BM
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 1995, 50 (2-3): : 263 - 273
[29] Prediction of the Surface Tension of the Liquid-Vapor Interface of Alcohols from Monte Carlo Simulations
Biscay, F.
Ghoufi, A.
Lachet, V.
Malfreyt, P.
JOURNAL OF PHYSICAL CHEMISTRY C, 2011, 115 (17): : 8670 - 8683
[30] SYNTHESIS OF POLYAMIDES IN HOMOGENEOUS WATER-ALCOHOL MIXTURES
SOKOLOV, LB
LOGUNOVA, VI
SAVINOV, VM
VYSOKOMOLEKULYARNYE SOEDINENIYA SERIYA B, 1975, 17 (03): : 171 - 171

← 1 2 3 4 5 →