Determination of Energy Parameters in Lennard-Jones Potentials from Second Virial Coefficients
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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This note examines the second virial coefficient for an imperfect gas subject to a 2n-n interparticle potential in any dimension d between 0 and n. A compact analytic expression is presented for this quantity which shows that, apart from a numerical factor, its temperature dependence is a universal function parameterized by d/n.
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Lennard-Jones parameters for use in combustion modeling, as transport parameters and in pressure-dependent rate-coefficient calculations as collision rate parameters, are calculated from accurate full-dimensional intermolecular potentials. Several first-principles theoretical methods are considered. In the simplest approach, the intermolecular potential is isotropically averaged and used to det...
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ژورنال
عنوان ژورنال: Progress of Theoretical Physics
سال: 1972
ISSN: 0033-068X
DOI: 10.1143/ptp.48.2132