| Article ID: | iaor20114151 |
| Volume: | 48 |
| Issue: | 3 |
| Start Page Number: | 717 |
| End Page Number: | 745 |
| Publication Date: | Apr 2011 |
| Journal: | Computational Optimization and Applications |
| Authors: | Caboussat Alexandre |
| Keywords: | chemistry, decomposition, global optimization, interior point methods, primal-dual algorithm |
A mathematical model for the computation of the phase equilibrium and gas‐particle partitioning in atmospheric organic aerosols is presented. The thermodynamic equilibrium is determined by the global minimum of the Gibbs free energy under equality and inequality constraints for a system that involves one gas phase and many liquid phases. A primal‐dual interior‐point algorithm is presented for the efficient solution of the phase equilibrium problem and the determination of the active constraints. The first order optimality conditions are solved with a Newton iteration. Sequential quadratic programming techniques are incorporated to decouple the different scales of the problem. Decomposition methods that control the inertia of the matrices arising in the resolution of the Newton system are proposed. A least‐squares initialization of the algorithm is proposed to favor the convergence to a global minimum of the Gibbs free energy. Numerical results show the efficiency of the approach for the prediction of gas‐liquid‐liquid equilibrium for atmospheric organic aerosol particles.