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A new simulation method for the determination of the vapour-liquid equilibria in the grand canonical ensemble

✍ Scribed by Dezsó Boda; János Liszi; István Szalai

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
582 KB
Volume
256
Category
Article
ISSN
0009-2614

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✦ Synopsis

A new simulation method is introduced for the determination of the vapour-liquid phase separation of pure fluids in the grand canonical ensemble. It is based on the third-order Taylor series of the pressure with respect to the reciprocal temperature term ([3 = 1/kT) and the configurational chemical potential. The coefficients of the series can be obtained via fluctuation formulae by performing grand canonical Monte Carlo simulations at suitably prescribed vapour-and liquid-phase raw points. The method was tested on the Lennard-Jones fluid. Though there is some inefficiency in the calculation of the pressure on the liquid side, the algorithm enables the derivation of the equilibrium data with satisfactory accuracy.

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