An advanced Gibbs-Duhem integration method: Theory and applications

An advanced Gibbs-Duhem integration method: theory and applications.

The conventional Gibbs-Duhem integration method is very convenient for the prediction of phase equilibria of both pure components and mixtures. However, it turns out to be inefficient. The method requires a number of lengthy simulations to predict the state conditions at which phase coexistence occurs. This number is not known from the outset of the numerical integration process. Furthermore, t...

Equivalent Gibbs Duhem Law in Network Queue

High speed networks are highly dynamical systems. Large deviation techniques have been employed to characterize their loss probability. Large deviation is also used to calculate shadow prices of quality of service of a scalable network queue with respect to buffer size B, capacity C and arrival rate N.In this paper we prove that these shadow prices are independent of (B,C,N) parameters. Gibbs D...

Semigrand Canonical Monte Carlo Simulation with Gibbs-duhem Integration Technique for Alloy Phase Diagrams

Formulation is given for the Gibbs-Duhem integration (GDI) method in the semigrand canonical (SGC) ensemble, in which the total number of particles N is fixed with the specified chemical potential differences between species ∆μ i (≡μ i -∆μ1;i =2,3,...). Demonstration of the SGC Monte Carlo simulation with the GDI technique is given for a pseudo-binary semiconductor alloy, In x Ga 1-x N.

Pseudo-ensemble simulations and Gibbs–Duhem integrations for polymers

Pseudo-ensemble simulations and Gibbs–Duhem integrations are formulated within the framework of the expanded grand canonical ensemble. Pseudo-isobaric–isothermal simulations are proposed in which volume moves are replaced by fluctuations in the number of molecular segments. For large systems of dense athermal polymers, this pseudo-isobaric–isothermal method is shown to achieve mechanical equili...

Hidden Gibbs Models: Theory and Applications