Computer simulation using a non-spherical reference potential for polar fluids

✍ Scribed by C.P. Williams; S. Gupta; E. McLaughlin

• Publisher: Elsevier Science
• Year: 1987
• Tongue: English
• Weight: 496 KB
• Volume: 140
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(87)80452-9

✦ Synopsis

Barker-Henderson type splitting of the intermolecular potential has been used to obtain a non-spherical reference potential for a perturbation theory of polar fluids. Monte Carlo simulations of the non-spherical reference fluid have been performed to obtain directly the reference fluid Helmholtz free energy A,,, and the first-order free-energy term A,. Resulting first-order expansion predicts reasonably well thermodynamic properties for the case of dipolar LennardJones fluids; however, serious deviations are noted for the case of quadrupolar Lennard-Jones fluids.