화학공학소재연구정보센터
Journal of Chemical Physics, Vol.114, No.1, 355-362, 2001
Integral equation study of liquid-hydrogen fluoride
Liquid hydrogen fluoride is a well-known hydrogen bonded substance, in many aspects related to liquid water, and for which a wide variety of interaction models have recently been proposed. We have studied two of;these models by means of a reference hypernetted chain equation in order to assess the ability of this latter approach to describe the properties of this highly associative system. Our calculations, when compared with molecular dynamic results, show that the integral equation reproduces quantitatively both the structure and the thermodynamics of liquid hydrogen fluoride over a wide range of thermodynamic states. However, the integral equation approach is apparently unable to produce estimates for the phase diagram since the low-density (gas phase) side of the binodal curve lies inside the nonsolution region of the equation. This failure can be understood as the result of the inability of standard integral equation theories to account for the behavior of low density strongly associative systems like highly charged electrolytes or, in this case, the gaseous phase of hydrogen fluoride.