Binding of hydrogen bonding solutes at liquid-vapour interfaces of molecular fluids

被引：18
|
作者：
Paul, S [1 ]
Chandra, A [1 ]
机构：
[1] Indian Inst Technol, Dept Chem, Kanpur 208016, Uttar Pradesh, India
来源：
CHEMICAL PHYSICS LETTERS | 2004年 / 400卷 / 4-6期
关键词：
D O I：
10.1016/j.cplett.2004.10.144
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：
We have calculated the potential of mean force (PMF) for the transfer of a solute molecule across a liquid vapour interface for four different systems: (a) one methanol molecule in water, (b) one water molecule in methanol, (c) one acetonitrile molecule in water and (d) one water molecule in acetonitrile by means of constrained molecular dynamics simulations. A minimum of the PMF is found near the Gibbs dividing surface for methanol and acetonitrile solutes although the degree of surface activity is found to be somewhat different due, in part, to varying hydrogen bonding nature of these two solutes. (C) 2004 Elsevier B.V. All rights reserved.
引用
收藏
页码：515 / 519
页数：5
相关论文
共 50 条
  • [31] Hydrogen bonding of molecular solutes in protic and aprotic ionic liquids
    Khachatrian, Artashes A.
    Shamsutdinova, Ziliya I.
    Rakipov, Ilnaz T.
    Varfolomeev, Mikhail A.
    Solomonov, Boris N.
    Verevkin, Sergey P.
    JOURNAL OF MOLECULAR LIQUIDS, 2018, 271 : 815 - 819
  • [32] Molecular Modeling of Hydrogen Bonding Fluids: Transport Properties and Vapor-Liquid Coexistence
    Vrabec, Jadran
    Guevara-Carrion, Gabriela
    Merker, Thorsten
    Hasse, Hans
    HIGH PERFORMANCE COMPUTING IN SCIENCE AND ENGINEERING '10, 2011, : 543 - +
  • [33] Molecular Modeling of Hydrogen Bonding Fluids: Vapor-Liquid Coexistence and Interfacial Properties
    Horsch, Martin
    Heitzig, Martina
    Merker, Thorsten
    Schnabel, Thorsten
    Huang, Yow-Lin
    Hasse, Hans
    Vrabec, Jadran
    HIGH PERFORMANCE COMPUTING IN SCIENCE AND ENGINEERING '09, 2010, : 471 - +
  • [34] Thermodynamic and transport properties of simple fluids using lattice sums:: bulk phases and liquid-vapour interface
    López-Lemus, J
    Alejandre, J
    MOLECULAR PHYSICS, 2002, 100 (18) : 2983 - 2992
  • [35] Born-Green-Yvon results for the liquid-vapour interface of pure fluids and binary model mixtures
    Wendland, M
    FLUID PHASE EQUILIBRIA, 1997, 141 (1-2) : 25 - 43
  • [36] Properties of the liquid-vapour interface of fcc metals calculated using the tight-binding potential
    Liu, HB
    Chen, KY
    Gong, YD
    An, GY
    Hu, ZQ
    PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 1997, 75 (04): : 1067 - 1074
  • [37] MOLECULAR ASSOCIATION OF HYDROGEN-BONDING SOLUTES - PHENOL IN CARBON TETRACHLORIDE
    WOOLLEY, EM
    TRAVERS, JG
    ERNO, BP
    HEPLER, LG
    JOURNAL OF PHYSICAL CHEMISTRY, 1971, 75 (23): : 3591 - &
  • [38] MOLECULAR ASSOCIATION OF HYDROGEN-BONDING SOLUTES - PHENOL IN CYCLOHEXANE AND BENZENE
    WOOLLEY, EM
    HEPLER, LG
    JOURNAL OF PHYSICAL CHEMISTRY, 1972, 76 (21): : 3058 - &
  • [39] Liquid-vapour equilibrium of multipolar square-well fluids.: Gibbs ensemble simulations and equation of state
    Benavides, AL
    Lago, S
    Garzón, B
    Rull, LF
    Del Río, F
    MOLECULAR PHYSICS, 2005, 103 (24) : 3243 - 3251
  • [40] Finite-size scaling study of the liquid-vapour critical point of dipolar square-well fluids
    Martin-Betancourt, Marianela
    Manuel Romero-Enrique, Jose
    Rull, Luis F.
    MOLECULAR PHYSICS, 2009, 107 (4-6) : 563 - 570
12345