Third virial coefficients and critical properties of quadrupolar two center Lennard-Jones models
نویسندگان
چکیده
منابع مشابه
Virial coefficients of Lennard-Jones mixtures.
We report results of calculations of the second through sixth virial coefficients for four prototype Lennard-Jones (LJ) mixtures that have been the subject of previous studies in the literature. Values are reported for temperatures ranging from T=0.6 to T=10.0, where here the temperature is given units of the LJ energy parameter of one of the components. Thermodynamic stability of the mixtures ...
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We calculated virial coefficients BN, 8 ≤ N ≤ 16, of the Lennard-Jones (LJ) model using both the Mayer-sampling Monte Carlo method and direct generation of configurations, with Wheatley's algorithm for summation of clusters. For N = 8, 24 values are reported, and for N = 9, 12 values are reported, both for temperatures T in the range 0.6 ≤ T ≤ 40.0 (in LJ units). For each N in 10 ≤ N ≤ 16, one ...
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We present virial coefficients of up to fifth order computed by Mayer-sampling Monte Carlo for several truncated-and-shifted Lennard–Jones potentials. We employ these coefficients within the virial equation of state to compute vapor-branch spinodals and critical points for each potential considered. We find that truncation distances of 5.0σ and higher yield values in significantly better agreem...
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The thermodynamic quantities of Lennard-Jones gases, evaluated till the fourth virial coefficient, are investigated for an isobaric process. A partition function in the T -P grand canonical ensemble Y (T,P,N) may be defined by the Laplace transform of the partition function Z(T,V,N) in the canonical ensemble. The Gibbs free energy is related with Y (T,P,N) by the Legendre transformation G(T,P,N...
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Monte Carlo calculations in the Gibbs ensemble are reported for pure quadrupolar Lennard-Jones fluids. The vapour-liquid equilibrium curves, critical temperatures, and critical densities are calculated for various quadrupolar strengths (e*’ = Q’/Eu’ = 1.0, 1.5, 2.0 and 2.5). It is shown that as the quadrupolar strength increases both the critical temperature and the critical density increase. C...
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ژورنال
عنوان ژورنال: Phys. Chem. Chem. Phys.
سال: 2003
ISSN: 1463-9076,1463-9084
DOI: 10.1039/b302780e