Journal
MOLECULAR PHYSICS
Volume 100, Issue 15, Pages 2531-2546Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268970210132522
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The equilibrium between vapour and liquid in a square-well system has been determined by a hybrid simulation approach combining chemical potentials calculated via the Gibbs ensemble Monte Carlo technique with pressures calculated by the standard NVT Monte Carlo method. The phase equilibrium was determined from the thermodynamic conditions of equality of pressure and chemical potential between the two phases. The results of this hybrid approach were tested by independent NPT and muPT calculations and are shown to be of much higher accuracy than those of conventional GEMC simulations. The coexistence curves, vapour pressures and critical points were determined for SW systems of interaction ranges lambda = 1.25, 1.5, 1.75 and 2. The new results show a systematic dependence on the range lambda, in agreement with results from perturbation theory where previous work had shown more erratic behaviour.
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