Mayer-sampling Monte Carlo calculations of methanol virial coefficients

摘要

We present virial coefficients of up to fourth order computed by Mayer-sampling Monte Carlo for three pair potentials of methanol: one parameterised to reproduce vapour-liquid coexistence and two others parameterised to reproduce quantum-mechanical dimer energies. We compare the resulting second and third virial coefficients with experimental values available in the literature. We further examine the virial coefficients within the context of the virial equation of state, computing vapour-branch spinodals, critical points and saturated-vapour compressibility factors. The results of the three potentials differ qualitatively, reflecting the primary differences in the parameterisation schemes.View full textDownload full textKeywordsvirial coefficient, methanol, Mayer samplingRelated var addthis_config = { ui_cobrand: "Taylor & Francis Online", services_compact: "citeulike,netvibes,twitter,technorati,delicious,linkedin,facebook,stumbleupon,digg,google,more", pubid: "ra-4dff56cd6bb1830b" }; Add to shortlist Link Permalink http://dx.doi.org/10.1080/08927021003699781