Showing papers on "Gibbs–Duhem equation published in 1993"
TL;DR: In this article, a method that combines the best elements of thermodynamic integration and the Gibbs ensemble technique is proposed for the direct evaluation of phase equilibria by molecular simulation, given the conditions of coexistence at a single state point, simultaneous but independent NPT simulations of each phase are performed in succession along the saturation line.
Abstract: A method that combines the best elements of thermodynamic integration and the Gibbs ensemble technique is proposed for the direct evaluation of phase equilibria by molecular simulation. Given the conditions of coexistence at a single state point, simultaneous but independent NPT simulations of each phase are performed in succession along the saturation line. In each simulation, the pressure is adjusted to satisfy chemical potential equality according to the Gibbs-Duhem equation. Each coexistence point is determined by just one simulation, and particle insertions are never performed or attempted. Vapourliquid coexistence for the Lennard-Jones model is evaluated, and extensions are discussed.
325 citations
TL;DR: In this paper, the Gibbs energy of ternary liquid Li-Na-H solutions were calculated from these optimized binary Gibbs energies by means of a sublattice model in which the system is treated as a reciprocal ternsary system Li-N-LiH-NaH.
Abstract: Available data for the phase diagram and equilibrium hydrogen pressures in the Na-NaH system were optimized to obtain equations for the Gibbs energies of the phases as functions of composition and temperature. Phase diagram data for the Li-Na system were similarly optimized. For the Li-LiH system, optimized Gibbs energy expressions were taken from the literature. The Gibbs energy of ternary liquid Li-Na-H solutions were calculated from these optimized binary Gibbs energies by means of a sublattice model in which the system is treated as a reciprocal ternary system Li-Na-LiH-NaH. Calculated equilibrium hydrogen pressures in the ternary system agree well with available data. Several calculated isothermal sections of the ternary phase diagram are presented
7 citations
01 Oct 1993-Metallurgical and Materials Transactions B-process Metallurgy and Materials Processing Science
2 citations
TL;DR: Narayanan, K.V.S., and Ananth, M.I. as discussed by the authors showed that for engineering purposes lattice theories can only provide mathematical expressions that fit mixture data accurately provided these expressions contain one or two adjustable parameters.
2 citations