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Calculation of effective pair potential via the volumetric data
, Article Phase Transitions ; Vol. 87, issue. 1 , 2014 , pp. 38-58 ; ISSN: 01411594 ; Parsafar, G ; Sharif University of Technology
Abstract
The concept of effective pair potential (EPP), in which medium effects and contribution of long-range interactions are added to near-neighbor pair interactions, is a useful tool to derive and calculate the thermodynamic quantities. It has been shown that the extended Lennard-Jones (12, 6, 3) potential is an accurate EPP for many systems. However, the parameters of this EPP are not known for any systems. We introduce a new approach to use experimental pvT data of a fluid to calculate its EPP parameters. Such calculation has been carried out for some fluids at some temperatures. Unlike the isolated pair potential, it has been shown that the parameters significantly vary with temperature. We...
An accurate equation of state for fluids and solids
, Article Journal of Physical Chemistry B ; Volume 113, Issue 35 , 2009 , Pages 11977-11987 ; 15206106 (ISSN) ; Spohr, H. V ; Patey, G. N ; Sharif University of Technology
American Chemical Society
2009
Abstract
A simple functional form for a general equation of state based on an effective near-neighbor pair interaction of an extended Lennard-Jones (12,6,3) type is given and tested against experimental data for a wide variety of fluids and solids. Computer simulation results for ionic liquids are used for further evaluation. For fluids, there appears to be no upper density limitation on the equation of state. The lower density limit for isotherms near the critical temperature is the critical density. The equation of state gives a good description of all types of fluids, nonpolar (including long-chain hydrocarbons), polar, hydrogen-bonded, and metallic, at temperatures ranging from the triple point...