Density-scaling exponents and virial potential-energy correlation coefficients for the (2n, n) Lennard-Jones system
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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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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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 virial of the exchange potential in density functional theory yields the exchange energy, but the virial of the correlation potential does not yield the correlation energy. Via the adiabatic connection formula, we define a hypercorrelated potential whose virial is exactly the correlation energy. This exchange-correlation energy density is uniquely determined by the exchange-correlation ener...
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ژورنال
عنوان ژورنال: Journal of Chemical Sciences
سال: 2017
ISSN: 0974-3626,0973-7103
DOI: 10.1007/s12039-017-1307-1