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Equivalent Potential Functions to Calculate Thermodynamic Equilibria*
Plasma Chemistry and Plasma Processing, 2005The present paper contains an analysis of alternative functions to describe chemical equilibrium. In particular we show the equivalence of equilibrium criteria based on pressure, volume and temperature, and corresponding constraints, with respect to those popularly used in thermodynamics, i.e.
M Capitelli +3 more
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Thermodynamic Calculation of Melting Heat
Journal of Thermodynamics & Catalysis, 2016In the present paper, the method for approximate calculation of phase space volumes proposed in Ref. [1] is extended. Expressions for the melting heat of materials with f.c.c., b.c.c. and h.c.p. lattices are derived. Experimental results are compared to numerical calculations for a number of elements.
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Perturbation calculation of thermodynamic density of states
Physical Review E, 2011The density of states g (ε) is frequently used to calculate the temperature-dependent properties of a thermodynamic system. Here a derivation is given for calculating the warped density of states g*(ε) resulting from the addition of a perturbation. The method is validated for a classical Heisenberg model of bcc Fe and the errors in the free energy are ...
G, Brown +4 more
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The calculation of thermodynamic properties of molecules
Chemical Society Reviews, 2010Thermodynamic data are key in the understanding and design of chemical processes. Next to the experimental evaluation of such data, computational methods are valuable and sometimes indispensable tools in obtaining heats of formation and Gibbs free energies.
V. Van Speybroeck, R. Gani, R.J. Meier
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Variational thermodynamic calculations for liquid transition metals
Physical Review B, 1991Calcul par la methode variationnelle de Gibbs-Boyoliarbov de l'energie libre de Helmhotz de trois series de metaux de transitions liquides. Afin d'observer le role des electrons de type s et d, l'interaction est evaluee en etendant la theorie de l'electron presque libre des metaux simples pour inclure les effets des etats d des metaux de ...
, Bretonnet, , Derouiche
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Thermodynamic Calculation of the Lithium—Nitrogen System.
ChemInform, 2003Thermodynamic properties and phase diagram data for the Li-N system are calculated by employing the CALPHAD (CALculation of PHAse Diagrams) method. This modeling is focussed on the liquidus curve and the Li-Li3N system is described in terms of a simple eutectic phase diagram. The eutectic reaction occurs at 0.052 mol.% N and 180.3degreesC.
W.J. Wang +3 more
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Thermodynamic characteristic calculations for oxide melts by complete thermodynamic modeling
Russian Journal of Physical Chemistry, 2006The contents of substances and their activities as solution components at 1873 K were calculated for oxide melts of the binary and ternary systems FeO-SiO2, CaO-SiO2, Al2O3-CaO-SiO2, and FeO-CaO-SiO2 by the complete thermodynamic modeling method. The approach used was shown to be capable of describing the thermodynamic characteristics of oxide melts ...
A. V. Senin +2 more
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Calculation of thermodynamic properties for refrigerants
High Temperatures-High Pressures, 2001For the Lennard-Jones fluid, a mathematical model for computing thermodynamic functions of state in the liquid and gas domain with the help of statistical thermodynamics is developed. To calculate the thermodynamic properties of real fluid, the Johnson-Zollweg-Gubbins model based on the modified Benedict-Webb-Rubin equation of state, Chunxi-Yigui ...
Jurij Avsec, Milan Marčič
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Calculation of Equilibrium Plasma Thermodynamics
2023The thermodynamic characterization of thermal plasma is a fundamental aspect in many fields, such as high-pressure plasma torches, LIBS (Laser induced Breakdown Spectroscopy), lightning physics and so on. Different aspects must be considered to determine equilibrium quantities.
Colonna G, D'Angola A, Laricchiuta A
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