Kiselev, S.B. and Ely, J.F. and Lue, L. and Elliott, J.R. (2002) Computer simulations and crossover equation of state of square-well fluids. Fluid Phase Equilibria, 200 (1). pp. 121-145. ISSN 0378-3812
Full text not available in this repository. (Request a copy from the Strathclyde author)Abstract
We develop a crossover equation of state (EOS) for square-well fluids with varying well width. This equation yields the exact second and third virial coefficients, and accurately reproduces first-order (high-temperature) perturbation theory results. In addition, this EOS yields the correct scaling exponents near the critical point. We perform extensive new molecular dynamics and Monte Carlo simulations in the one-phase region for varying well widths of lambda = 1.5, 2.0, and 3.0. We fit the parameters of our EOS to one-phase and two-phase thermodynamic data from our simulations and those of previous researchers. The resulting EOS is found to represent the thermodynamic properties of these square-well fluids to less than 1% deviation in internal energy and density and 0.1% deviation in vapor pressure.
| Item type: | Article |
|---|---|
| ID code: | 38420 |
| Keywords: | computer simulations , vapor–liquid equilibria, critical point, crossover theory, equation-of-state, square-well fluids, thermodynamic properties , Chemistry, Physical and theoretical chemistry, Physics |
| Subjects: | Science > Chemistry Science > Chemistry > Physical and theoretical chemistry Science > Physics |
| Department: | Faculty of Engineering > Chemical and Process Engineering |
| Related URLs: | |
| Depositing user: | Pure Administrator |
| Date Deposited: | 12 Mar 2012 15:50 |
| Last modified: | 12 Mar 2012 15:50 |
| URI: | http://strathprints.strath.ac.uk/id/eprint/38420 |
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