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...

Computing the starting state for Gibbs-Duhem integration

Gibbs-Duhem integration implies the numerical integration of a Clapeyron equation. To start the numerical integration, an initial coexistence point and a corresponding initial slope of the Clapeyron equation are needed. In order to apply Gibbs-Duhem integration to all kinds of systems at diverse physical conditions, one has to investigate and...

Mechanical characterization and modeling of curing thermosets

Chemical shrinkage and simultaneous build-up of mechanical properties in curing thermosets leads to the build-up of residual stresses and strains. Depending on the constraints these may cause interface failure, dimensional inaccuracy or failure in the thermoset or its surrounding structure. The present work aims at both an improved methodology...

Molecular Simulation of Binary and Ternary Vapour-Liquid Equilibria

Knowledge of physical properties of pure components and mixtures is essential when designing new processes or improving the efficiency of existing processes. However, mixture properties at the physical conditions relevant to the process are hardly ever available. Computer power has increased considerably over the last years. Thus, it is possible...