LIQUID VAPOR INTERFACE OF WATER-METHANOL MIXTURE .1. COMPUTER-SIMULATION

被引:127
作者
MATSUMOTO, M [1 ]
TAKAOKA, Y [1 ]
KATAOKA, Y [1 ]
机构
[1] KYOTO UNIV,FAC SCI,DEPT CHEM,KYOTO 60601,JAPAN
关键词
D O I
10.1063/1.464310
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
Results of molecular dynamics computer simulation are presented for liquid-vapor interfaee of water-methanol mixture of various compositions at room temperature. The composition dependence of calculated surface tension is typical of aqueous solutions of organic compounds. The outermost surface layer is saturated with methanol even at low bulk concentrations of methanol. The density profile of each component seems oscillatory at some compositions.
引用
收藏
页码:1464 / 1472
页数:9
相关论文
共 30 条
[1]  
ADAMSON AW, 1982, PHYSICAL CHEM SURFAC
[2]  
[Anonymous], 1982, MOL THEORY CAPILLARI
[3]   THEORETICAL-STUDY OF ION SOLVATION AT THE WATER LIQUID-VAPOR INTERFACE [J].
BENJAMIN, I .
JOURNAL OF CHEMICAL PHYSICS, 1991, 95 (05) :3698-3709
[4]   A DEUTERIUM ISOTOPE EFFECT ON EXCESS ENTHALPY OF METHANOL-WATER SOLUTIONS [J].
BENJAMIN, L ;
BENSON, GC .
JOURNAL OF PHYSICAL CHEMISTRY, 1963, 67 (04) :858-&
[5]   THE MOLECULAR-DYNAMICS SIMULATION OF WATER CLUSTERS [J].
BRODSKAYA, EN ;
RUSANOV, AI .
MOLECULAR PHYSICS, 1987, 62 (01) :251-265
[6]   WATER WATER INTERACTION POTENTIAL - AN APPROXIMATION OF THE ELECTRON CORRELATION CONTRIBUTION BY A FUNCTIONAL OF THE SCF DENSITY-MATRIX [J].
CARRAVETTA, V ;
CLEMENTI, E .
JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (06) :2646-2651
[7]   COMPUTER-SIMULATION OF A GAS-LIQUID SURFACE .1. [J].
CHAPELA, GA ;
SAVILLE, G ;
THOMPSON, SM ;
ROWLINSON, JS .
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1977, 73 :1133-1144
[8]   STUDIES OF HIGH-DENSITY WATER FILMS BY COMPUTER-SIMULATION [J].
CHRISTOU, NI ;
WHITEHOUSE, JS ;
NICHOLSON, D ;
PARSONAGE, NG .
MOLECULAR PHYSICS, 1985, 55 (02) :397-410
[9]  
Croxton C. A., 1986, FLUID INTERFACIAL PH
[10]   SURFACE ENTROPY AND SURFACE ORIENTATION OF POLAR LIQUIDS [J].
GOOD, RJ .
JOURNAL OF PHYSICAL CHEMISTRY, 1957, 61 (06) :810-813