Abstract
The thermodynamic properties of the triangular-well fluid with a well range of up to twice the hard sphere diameter were studied by means of a new developed equation of state and molecular simulation. This EoS is based on the perturbation theory of Barker and Henderson with the first and second-order perturbation terms evaluated by molecular simulation and then a fit with a simple function based on the radial distribution function of the reference fluid. The thermodynamic properties for the triangular-well fluid were also obtained directly by Gibbs ensemble and NPT Monte Carlo simulations. Good agreement is observed between the proposed EoS and the molecular simulation results. A model for the triangular-well solid is also presented; this has been used to calculate the solid-liquid transition line. Very good agreement is obtained with previously report values for this line and for the triple point temperature and pressure.
Original language | English |
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Pages (from-to) | 2987-2998 |
Number of pages | 12 |
Journal | Molecular Physics |
Volume | 105 |
Issue number | 23-24 |
DOIs | |
State | Published - Dec 2007 |
Externally published | Yes |
Keywords
- Monte Carlo simulation
- Perturbation theory
- Solid-fluid
- Triangular-well potential
- Vapour-liquid