Topic
Gibbs–Duhem equation
About: Gibbs–Duhem equation is a research topic. Over the lifetime, 393 publications have been published within this topic receiving 6248 citations. The topic is also known as: Gibbs-Duhem equation.
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01 Apr 1994-Metallurgical and Materials Transactions B-process Metallurgy and Materials Processing Science
TL;DR: In this article, an alternative approach is presented for the calculation of the activity of FeO, Fe2O3, and the other component in ternary oxide slags when the redox behavior of iron oxides is known.
Abstract: An alternative approach is presented in this article for the calculation of the activity of FeO, Fe2O3, and the other component in ternary oxide slags when the redox behavior of iron oxides is known. The approach avoids the use of the “tangent intercepts” to the iso-oxygen activity curves as required in Schuhmann's method. Favorable comparisons were obtained for the systems of FeO-Fe2O3-CaO and FeO-Fe2O3-SiO2 between the isoactivity curves derived using this method and those established in previous work using Schuhmann's method. Direct calculation of the free energy of mixing from the redox data is also possible. An example is given for the FeO-Fe2O2-CaO system.
1 citations
01 Jan 2011
01 Dec 2006-Metallurgical and Materials Transactions B-process Metallurgy and Materials Processing Science
TL;DR: In this article, the Gibbs-Duhem equation is integrated to calculate the activities of the components of interest, and negative mole fractions are applied to the silver-silver sulfide system.
Abstract: A thermodynamic analysis of a molten metal sulfide or oxide system begins with the equilibration of melts with a gas mixture containing the active species, for example, H2S/H2 with sulfides and CO2/CO with oxides. The Gibbs-Duhem equation is then integrated to calculate the activities of the components of interest. Because the sulfur pressures tend toward zero near the metal side of the binary and toward one bar at the metal sulfide side, integration in these systems can be difficult. An alternative approach using negative mole fractions is described and applied to the silver-silver sulfide system.
01 Jan 1996
TL;DR: In this paper, the Gibbs-Duhem integration was applied to a two-centre Lennard-Jones fluid of elongation 0.505 and the starting coexistence point was taken from published data or was determined via the Widom test particle insertion method.
Abstract: An application of the Gibbs-Duhem integration [D. A. Koke, J. Chem. Phys., 98, 4149 (1993)l for the direct evaluation of vapour-liquid equilibria by molecular dynamics is presented. The Gibbs-Duhem integration combines the best elements of the Gibbs ensemble Monte Carlo technique and thermodynamic integration. Given conditions of coexistence at one coexistence point, simultaneous but independent NPT molecular dynamics simulations of each phase are carried out in succession along saturation lines. In each simulation, the saturated pressure is adjusted to satisfy the Clapeyron equation. The Clapeyron equation is a first-order nonlinear differential equation that prescribes how the pressure must change with the temperature to maintain coexistence. The Clapeyron equation is solved by the predictor-corrector method. Running averages of enthalpy and density of each phase are used to evaluate the right-hand side of the Clapeyron equation. The Gibbs-Duhem integration method is applied to a two-centre Lennard-Jones fluid of elongation 0.505. The starting coexistence point was taken from published data or was determined via the Widom test particle insertion method. Implementation of the Gibbs-Duhem integration with a thermodynamic model for the vapour phase is also presented.