Results 251 to 260 of about 65,345 (302)

The calculation of thermodynamic properties of molecules

Chemical Society Reviews, 2010
Thermodynamic 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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Perturbation calculation of thermodynamic density of states

Physical Review E, 2011
The 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, T C, Schulthess, D M, Nicholson, M, Eisenbach, G M, Stocks   +4 more
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Modified calculations of hydrocarbon thermodynamic properties

Journal of Computational Chemistry, 2006
AbstractA test set of 65 hydrocarbons was examined to elucidate theoretically their thermodynamic properties by performing the density‐functional theory (DFT) and ab initio calculations. All the calculated data were modified using a three‐parameter calibration equation and the least‐squares approach, to determine accurately enthalpies of formation (ΔHf)
Min Hsien Liu, Cheng Chen
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Thermodynamic Calculation of the Lithium—Nitrogen System.

ChemInform, 2003
Thermodynamic 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, W.X. Yuan, Y.T. Song, X.L. Chen   +3 more
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Calculation of thermodynamic properties for refrigerants

High Temperatures-High Pressures, 2001
For 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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Thermodynamic calculations made easy

Journal of Phase Equilibria, 1993
Thermodynamic calculations are used regularly by researchers at universities and in industry to reduce experimental work and to know the equilibrium state. The use of fast computers has supported the development of general software and databases. These fast computers have reached a mature state where almost any type of equilibrium or diagram can be ...
B. Jansson, M. Schalin, B. Sundman
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The influence of isotopomers on calculated thermodynamics quantities

Molecular Physics, 2003
The effects of using the naturally occurring mixture of isotopomers for calculating thermo-dynamic contributions, rather than using only the compound with the most common isotopes, is examined. The effects are small, even for challenging systems like polyhalogenated compounds.
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Thermodynamic calculation for alloy systems

Metallurgical and Materials Transactions B, 1999
The formulas for calculating the activity coefficient, γ i, in the binary system and the activity coefficient of a solute at infinite dilution, γ 0 , as well as interaction parameters, e i
Xueyong Ding, Wenzhong Wang, Peng Fan
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